|
| H F | B3LYP | B3PW91 |
| H F | B3LYP | B3PW91 |
| υ CH str | 3388 | 3230 | 3237 | β CH3 | 1165 | 1085 | 1086 |
| υ CH str | 3382 | 3229 | 3236 | δ CCC, β CH | 1131 | 1056 | 1060 |
| υ CH str | 3380 | 3216 | 3227 | δ CCC, β CH | 1115 | 1034 | 1033 |
| υ CH str | 3374 | 3215 | 3225 | τ CH | 1110 | 1009 | 1007 |
| υ CH str | 3364 | 3200 | 3209 | τ CH | 1101 | 979 | 982 |
| υ CH str | 3363 | 3199 | 3209 | τ CH | 1099 | 978 | 978 |
| υ CH str | 3351 | 3188 | 3197 | δ CCC, δ CCH | 1093 | 969 | 978 |
| υ CH str | 3350 | 3188 | 3197 | τ CH | 1083 | 956 | 956 |
| υ as CH3 str | 3302 | 3150 | 3164 | δ CCC, β CNH, δ CNH | 1040 | 956 | 954 |
| υ as CH3 str | 3280 | 3138 | 3154 | ω CH | 972 | 863 | 861 |
| υs CH3 str | 3242 | 3066 | 3074 | ω CH | 955 | 854 | 853 |
| υs CH3 str | 3234 | 3063 | 3070 | ω CH | 941 | 829 | 826 |
| υs CH3 str | 3135 | 3003 | 3014 | τ CH | 939 | 819 | 819 |
| υs CH3 str | 3124 | 2995 | 3006 | δ CCC, υ C3C13 str | 868 | 814 | 814 |
| υ C≡N str | 2601 | 2342 | 2351 | β CH | 833 | 764 | 767 |
| ν C-C str , ν C6-C7 str | 1817 | 1676 | 1688 | δ CCC | 815 | 752 | 752 |
| ν C-C str, ν C6-C7 str | 1813 | 1655 | 1667 | ω CH, β CH | 807 | 729 | 729 |
| ν C-C str, δ C1C6C7, δ C5C6C7 | 1765 | 1610 | 1622 | δ CCC, δ C4C3C13, δ C2C3C13 | 714 | 663 | 660 |
| ν C-C str | 1739 | 1587 | 1598 | δ CCC | 700 | 651 | 648 |
| υ C3C13 str , ν C6-C7 str, δ CH3 | 1702 | 1577 | 1584 | ν C6-C7 str, δ CCN, δ CNC | 661 | 631 | 634 |
| δ CH3, ν C10-N2 str | 1672 | 1546 | 1546 | ω CH | 644 | 583 | 581 |
| δ CH3 | 1653 | 1542 | 1538 | β CH | 631 | 565 | 565 |
| δ CH3 | 1636 | 1529 | 1524 | δ CCC, β CH, δ CC≡N | 615 | 547 | 544 |
| δCH3 | 1633 | 1502 | 1495 | δ CCC, δ CCN, β CH3 | 551 | 520 | 519 |
| δCH3 | 1619 | 1499 | 1492 | δ CCC, δ CNC, β CH3 | 542 | 505 | 505 |
| ω CH3 | 1615 | 1494 | 1487 | β CH, β CNC | 489 | 474 | 474 |
| δ C-H, ω CH3 | 1587 | 1480 | 1482 | β CH , δ C5C6C7 | 476 | 431 | 430 |
| δ C-H, ω CH3 | 1575 | 1458 | 1456 | τ CH | 464 | 421 | 419 |
| δ C-H , ν C-C str, ω CH3 | 1547 | 1447 | 1446 | τ CH | 454 | 418 | 416 |
| δ C-H, δ CH3, υ C10-N2 str | 1487 | 1394 | 1406 | β CH3, δ CNC | 424 | 415 | 412 |
| β CH | 1460 | 1373 | 1388 | β CH3, δ CNC | 424 | 415 | 412 |
| β CH | 1445 | 1354 | 1362 | β CH, β CH3 | 367 | 342 | 340 |
| ν C6-C7 str, β CH | 1409 | 1336 | 1336 | β CH , τ CH3 | 320 | 264 | 259 |
| δ CNH, β CH3 | 1364 | 1324 | 1331 | β CH, τ CH3 | 311 | 252 | 246 |
| δ C-H | 1316 | 1312 | 1318 | β CH, β CH3 | 256 | 227 | 226 |
| δ C-H | 1309 | 1279 | 1295 | δ CNC | 236 | 198 | 201 |
| δ C-H + ν C3-C13 str | 1293 | 1242 | 1243 | β CH, β CH3 | 208 | 178 | 176 |
| δ C-H , δ CNH, β CH3 | 1289 | 1229 | 1226 | β CH, β CH3 | 183 | 155 | 155 |
| δ C-H , τ CH3, δ CNH | 1285 | 1208 | 1207 | β CH, β CH3 | 162 | 116 | 112 |
| δ C-H, υ C-N str, τ CH3 | 1275 | 1203 | 1200 | ω CH3 | 119 | 87 | 86 |
| δ C-H, τ CH3 | 1254 | 1167 | 1165 | ω CH3 | 79 | 80 | 67 |
| δ C-H, τ CH3 | 1217 | 1147 | 1145 | β CH, ω CH3 | 65 | 61 | 55 |
| δ C-H, τ CH3 | 1213 | 1146 | 1145 | ω CH3 | 44 | 55 | 52 |
| δ C-H | 1201 | 1145 | 1138 | ω CH3 | 42 | 37 | 33 |