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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 | -188.935330 |
| Energy at 298.15K | -188.942797 |
| HF Energy | -188.116540 |
| Nuclear repulsion energy | 123.154211 |
| 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 | 3209 | 3046 | 0.17 | |||
| 2 | A1 | 3077 | 2921 | 11.25 | |||
| 3 | A1 | 1574 | 1494 | 5.10 | |||
| 4 | A1 | 1494 | 1418 | 0.42 | |||
| 5 | A1 | 1415 | 1344 | 19.62 | |||
| 6 | A1 | 1101 | 1045 | 4.16 | |||
| 7 | A1 | 912 | 866 | 0.25 | |||
| 8 | A1 | 386 | 367 | 0.83 | |||
| 9 | A2 | 3150 | 2991 | 0.00 | |||
| 10 | A2 | 1512 | 1436 | 0.00 | |||
| 11 | A2 | 1090 | 1035 | 0.00 | |||
| 12 | A2 | 472 | 448 | 0.00 | |||
| 13 | A2 | 57 | 54 | 0.00 | |||
| 14 | B1 | 3143 | 2984 | 22.07 | |||
| 15 | B1 | 1537 | 1460 | 24.15 | |||
| 16 | B1 | 947 | 899 | 4.48 | |||
| 17 | B1 | 241 | 229 | 0.26 | |||
| 18 | B2 | 3207 | 3045 | 22.90 | |||
| 19 | B2 | 3079 | 2924 | 0.85 | |||
| 20 | B2 | 1486 | 1411 | 15.16 | |||
| 21 | B2 | 1396 | 1326 | 0.79 | |||
| 22 | B2 | 1183 | 1123 | 9.85 | |||
| 23 | B2 | 999 | 949 | 8.64 | |||
| 24 | B2 | 624 | 593 | 0.48 |
| A | B | C |
|---|---|---|
| 0.54663 | 0.23184 | 0.17327 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.624 | 0.782 |
| N2 | 0.000 | -0.624 | 0.782 |
| C3 | 0.000 | 1.330 | -0.502 |
| C4 | 0.000 | -1.330 | -0.502 |
| H5 | 0.000 | 2.390 | -0.293 |
| H6 | 0.000 | -2.390 | -0.293 |
| H7 | 0.881 | 1.078 | -1.087 |
| H8 | -0.881 | 1.078 | -1.087 |
| H9 | -0.881 | -1.078 | -1.087 |
| H10 | 0.881 | -1.078 | -1.087 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2479 | 1.4656 | 2.3385 | 2.0678 | 3.2002 | 2.1162 | 2.1162 | 2.6775 | 2.6775 | N2 | 1.2479 | 2.3385 | 1.4656 | 3.2002 | 2.0678 | 2.6775 | 2.6775 | 2.1162 | 2.1162 | C3 | 1.4656 | 2.3385 | 2.6608 | 1.0802 | 3.7265 | 1.0876 | 1.0876 | 2.6305 | 2.6305 | C4 | 2.3385 | 1.4656 | 2.6608 | 3.7265 | 1.0802 | 2.6305 | 2.6305 | 1.0876 | 1.0876 | H5 | 2.0678 | 3.2002 | 1.0802 | 3.7265 | 4.7804 | 1.7689 | 1.7689 | 3.6655 | 3.6655 | H6 | 3.2002 | 2.0678 | 3.7265 | 1.0802 | 4.7804 | 3.6655 | 3.6655 | 1.7689 | 1.7689 | H7 | 2.1162 | 2.6775 | 1.0876 | 2.6305 | 1.7689 | 3.6655 | 1.7621 | 2.7845 | 2.1561 | H8 | 2.1162 | 2.6775 | 1.0876 | 2.6305 | 1.7689 | 3.6655 | 1.7621 | 2.1561 | 2.7845 | H9 | 2.6775 | 2.1162 | 2.6305 | 1.0876 | 3.6655 | 1.7689 | 2.7845 | 2.1561 | 1.7621 | H10 | 2.6775 | 2.1162 | 2.6305 | 1.0876 | 3.6655 | 1.7689 | 2.1561 | 2.7845 | 1.7621 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.817 | N1 | C3 | H5 | 107.670 | |
| N1 | C3 | H7 | 111.095 | N1 | C3 | H8 | 111.095 | |
| N2 | N1 | C3 | 118.817 | N2 | C4 | H6 | 107.670 | |
| N2 | C4 | H9 | 111.095 | N2 | C4 | H10 | 111.095 | |
| H5 | C3 | H7 | 109.375 | H5 | C3 | H8 | 109.375 | |
| H6 | C4 | H9 | 109.375 | H6 | C4 | H10 | 109.375 | |
| H7 | C3 | H8 | 108.209 | H9 | C4 | H10 | 108.209 |