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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -188.914758 |
| Energy at 298.15K | -188.922239 |
| HF Energy | -188.120504 |
| Nuclear repulsion energy | 122.841465 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3180 | 3043 | 0.48 | |||
| 2 | A1 | 3055 | 2924 | 14.48 | |||
| 3 | A1 | 1691 | 1618 | 5.96 | |||
| 4 | A1 | 1505 | 1440 | 0.05 | |||
| 5 | A1 | 1436 | 1374 | 12.01 | |||
| 6 | A1 | 1120 | 1072 | 2.75 | |||
| 7 | A1 | 915 | 875 | 0.71 | |||
| 8 | A1 | 386 | 370 | 0.58 | |||
| 9 | A2 | 3128 | 2994 | 0.00 | |||
| 10 | A2 | 1515 | 1450 | 0.00 | |||
| 11 | A2 | 1110 | 1063 | 0.00 | |||
| 12 | A2 | 474 | 453 | 0.00 | |||
| 13 | A2 | 55 | 53 | 0.00 | |||
| 14 | B1 | 3126 | 2992 | 26.47 | |||
| 15 | B1 | 1540 | 1474 | 22.54 | |||
| 16 | B1 | 977 | 935 | 6.16 | |||
| 17 | B1 | 233 | 223 | 0.56 | |||
| 18 | B2 | 3178 | 3042 | 27.78 | |||
| 19 | B2 | 3053 | 2922 | 1.96 | |||
| 20 | B2 | 1492 | 1427 | 12.54 | |||
| 21 | B2 | 1417 | 1356 | 1.93 | |||
| 22 | B2 | 1204 | 1152 | 12.25 | |||
| 23 | B2 | 1007 | 964 | 4.18 | |||
| 24 | B2 | 633 | 606 | 0.46 |
| A | B | C |
|---|---|---|
| 0.54483 | 0.22951 | 0.17191 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.618 | -0.783 |
| N2 | 0.000 | -0.618 | -0.783 |
| C3 | 0.000 | 1.340 | 0.503 |
| C4 | 0.000 | -1.340 | 0.503 |
| H5 | 0.000 | 2.403 | 0.280 |
| H6 | 0.000 | -2.403 | 0.280 |
| H7 | -0.886 | 1.095 | 1.091 |
| H8 | 0.886 | 1.095 | 1.091 |
| H9 | 0.886 | -1.095 | 1.091 |
| H10 | -0.886 | -1.095 | 1.091 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2365 | 1.4745 | 2.3427 | 2.0770 | 3.2024 | 2.1271 | 2.1271 | 2.6893 | 2.6893 | N2 | 1.2365 | 2.3427 | 1.4745 | 3.2024 | 2.0770 | 2.6893 | 2.6893 | 2.1271 | 2.1271 | C3 | 1.4745 | 2.3427 | 2.6805 | 1.0854 | 3.7495 | 1.0917 | 1.0917 | 2.6574 | 2.6574 | C4 | 2.3427 | 1.4745 | 2.6805 | 3.7495 | 1.0854 | 2.6574 | 2.6574 | 1.0917 | 1.0917 | H5 | 2.0770 | 3.2024 | 1.0854 | 3.7495 | 4.8052 | 1.7756 | 1.7756 | 3.6981 | 3.6981 | H6 | 3.2024 | 2.0770 | 3.7495 | 1.0854 | 4.8052 | 3.6981 | 3.6981 | 1.7756 | 1.7756 | H7 | 2.1271 | 2.6893 | 1.0917 | 2.6574 | 1.7756 | 3.6981 | 1.7726 | 2.8174 | 2.1900 | H8 | 2.1271 | 2.6893 | 1.0917 | 2.6574 | 1.7756 | 3.6981 | 1.7726 | 2.1900 | 2.8174 | H9 | 2.6893 | 2.1271 | 2.6574 | 1.0917 | 3.6981 | 1.7756 | 2.8174 | 2.1900 | 1.7726 | H10 | 2.6893 | 2.1271 | 2.6574 | 1.0917 | 3.6981 | 1.7756 | 2.1900 | 2.8174 | 1.7726 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.319 | N1 | C3 | H5 | 107.488 | |
| N1 | C3 | H7 | 111.093 | N1 | C3 | H8 | 111.093 | |
| N2 | N1 | C3 | 119.319 | N2 | C4 | H6 | 107.488 | |
| N2 | C4 | H9 | 111.093 | N2 | C4 | H10 | 111.093 | |
| H5 | C3 | H7 | 109.292 | H5 | C3 | H8 | 109.292 | |
| H6 | C4 | H9 | 109.292 | H6 | C4 | H10 | 109.292 | |
| H7 | C3 | H8 | 108.553 | H9 | C4 | H10 | 108.553 |