| Patent 5 | |||||||||
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| Experimental [13] | AM1 | PM3 | HF | DFT | ||||
| Freq∙cm−1 | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | |
| C-Haromatic | 3150 - 3050 | 3190 | 54.16 | 3072 | 69.66 | 3386 | 44.27 | 3229 | 25.11 |
| C-C | 1400 - 1650 | 1691 | 227.25 | 1684 | 191.61 | 1691 | 179.6 | 1549 | 197.89 |
| C-N | 1358 - 1130 | 1497 | 25.04 | 1393 | 5.78 | 1429 | 1.81 | 1306 | 6.79 |