| HF/6-311G(d,p) | |||||||||||||
| d | α | θ1 | θ2 | θ3 | |||||||||
| N2 | N6 | N8 | N2 | N6 | N8 | N2 | N6 | N8 | N2 | N6 | N8 | N8 | |
| DP_1 | 1.79 | 1.88 | 1.98 | 165.5 | 156.9 | 174.2 | 113.6 | 115.2 | 104.1 | 128.7 | 128.0 | 100.9 | 111.5 |
| DP_2 | 1.79 | 1.88 | 1.98 | 165.2 | 156.7 | 174.3 | 113.6 | 115.2 | 104.1 | 128.8 | 127.9 | 100.9 | 111.4 |
| DP_3 | 1.79 | 1.88 | 1.98 | 165.1 | 156.7 | 174.4 | 113.6 | 115.2 | 104.1 | 128.8 | 127.9 | 100.9 | 111.4 |
| B3PW91/6-311G(d,p) | |||||||||||||
| d | α | θ1 | θ2 | θ3 | |||||||||
| N2 | N6 | N8 | N2 | N6 | N8 | N2 | N6 | N8 | N2 | N6 | N8 | N8 | |
| DP_1 | 1.58 | 1.64 | 1.78 | 165.8 | 160.5 | 174.9 | 111.6 | 112.1 | 103.3 | 130.8 | 131.0 | 101.6 | 112.6 |
| DP_2 | 1.58 | 1.64 | 1.78 | 165.7 | 160.5 | 174.3 | 111.6 | 112.1 | 103.4 | 130.8 | 131.0 | 101.4 | 112.6 |
| DP_3 | 1.58 | 1.64 | 1.78 | 165.6 | 160.4 | 174.4 | 111.6 | 112.1 | 103.5 | 130.8 | 131.0 | 101.3 | 112.6 |