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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 | -188.723545 |
| Energy at 298.15K | -188.730991 |
| HF Energy | -188.073081 |
| Nuclear repulsion energy | 121.561284 |
| 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 | 3203 | 3072 | 0.23 | |||
| 2 | A1 | 3045 | 2921 | 14.55 | |||
| 3 | A1 | 1536 | 1473 | 5.09 | |||
| 4 | A1 | 1458 | 1399 | 0.43 | |||
| 5 | A1 | 1384 | 1327 | 15.03 | |||
| 6 | A1 | 1087 | 1042 | 3.35 | |||
| 7 | A1 | 894 | 858 | 0.10 | |||
| 8 | A1 | 381 | 366 | 0.73 | |||
| 9 | A2 | 3138 | 3009 | 0.00 | |||
| 10 | A2 | 1476 | 1416 | 0.00 | |||
| 11 | A2 | 1074 | 1030 | 0.00 | |||
| 12 | A2 | 459 | 441 | 0.00 | |||
| 13 | A2 | 68 | 65 | 0.00 | |||
| 14 | B1 | 3131 | 3003 | 25.83 | |||
| 15 | B1 | 1504 | 1442 | 22.99 | |||
| 16 | B1 | 935 | 896 | 6.38 | |||
| 17 | B1 | 241 | 231 | 0.44 | |||
| 18 | B2 | 3202 | 3071 | 26.62 | |||
| 19 | B2 | 3048 | 2923 | 1.44 | |||
| 20 | B2 | 1451 | 1391 | 12.70 | |||
| 21 | B2 | 1366 | 1310 | 0.69 | |||
| 22 | B2 | 1170 | 1122 | 7.93 | |||
| 23 | B2 | 986 | 946 | 6.75 | |||
| 24 | B2 | 616 | 590 | 0.10 |
| A | B | C |
|---|---|---|
| 0.53314 | 0.22597 | 0.16899 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.633 | -0.792 |
| N2 | 0.000 | -0.633 | -0.792 |
| C3 | 0.000 | 1.347 | 0.509 |
| C4 | 0.000 | -1.347 | 0.509 |
| H5 | 0.000 | 2.421 | 0.291 |
| H6 | 0.000 | -2.421 | 0.291 |
| H7 | -0.895 | 1.090 | 1.100 |
| H8 | 0.895 | 1.090 | 1.100 |
| H9 | 0.895 | -1.090 | 1.100 |
| H10 | -0.895 | -1.090 | 1.100 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2665 | 1.4831 | 2.3688 | 2.0899 | 3.2403 | 2.1423 | 2.1423 | 2.7114 | 2.7114 | N2 | 1.2665 | 2.3688 | 1.4831 | 3.2403 | 2.0899 | 2.7114 | 2.7114 | 2.1423 | 2.1423 | C3 | 1.4831 | 2.3688 | 2.6935 | 1.0959 | 3.7739 | 1.1033 | 1.1033 | 2.6630 | 2.6630 | C4 | 2.3688 | 1.4831 | 2.6935 | 3.7739 | 1.0959 | 2.6630 | 2.6630 | 1.1033 | 1.1033 | H5 | 2.0899 | 3.2403 | 1.0959 | 3.7739 | 4.8417 | 1.7962 | 1.7962 | 3.7129 | 3.7129 | H6 | 3.2403 | 2.0899 | 3.7739 | 1.0959 | 4.8417 | 3.7129 | 3.7129 | 1.7962 | 1.7962 | H7 | 2.1423 | 2.7114 | 1.1033 | 2.6630 | 1.7962 | 3.7129 | 1.7910 | 2.8221 | 2.1810 | H8 | 2.1423 | 2.7114 | 1.1033 | 2.6630 | 1.7962 | 3.7129 | 1.7910 | 2.1810 | 2.8221 | H9 | 2.7114 | 2.1423 | 2.6630 | 1.1033 | 3.7129 | 1.7962 | 2.8221 | 2.1810 | 1.7910 | H10 | 2.7114 | 2.1423 | 2.6630 | 1.1033 | 3.7129 | 1.7962 | 2.1810 | 2.8221 | 1.7910 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.757 | N1 | C3 | H5 | 107.307 | |
| N1 | C3 | H7 | 110.988 | N1 | C3 | H8 | 110.988 | |
| N2 | N1 | C3 | 118.757 | N2 | C4 | H6 | 107.307 | |
| N2 | C4 | H9 | 110.988 | N2 | C4 | H10 | 110.988 | |
| H5 | C3 | H7 | 109.516 | H5 | C3 | H8 | 109.516 | |
| H6 | C4 | H9 | 109.516 | H6 | C4 | H10 | 109.516 | |
| H7 | C3 | H8 | 108.507 | H9 | C4 | H10 | 108.507 |