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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.701626 |
| Energy at 298.15K | |
| HF Energy | -188.079704 |
| Nuclear repulsion energy | 117.035946 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3590 | 3419 | 0.31 | |||
| 2 | A | 3494 | 3328 | 0.71 | |||
| 3 | A | 3179 | 3027 | 0.08 | |||
| 4 | A | 1803 | 1717 | 0.07 | |||
| 5 | A | 1704 | 1623 | 30.79 | |||
| 6 | A | 1369 | 1303 | 0.80 | |||
| 7 | A | 1316 | 1253 | 0.11 | |||
| 8 | A | 1070 | 1019 | 4.57 | |||
| 9 | A | 948 | 903 | 71.86 | |||
| 10 | A | 894 | 851 | 122.47 | |||
| 11 | A | 559 | 532 | 0.57 | |||
| 12 | A | 314 | 299 | 0.01 | |||
| 13 | A | 250 | 238 | 20.10 | |||
| 14 | B | 3590 | 3419 | 0.65 | |||
| 15 | B | 3493 | 3327 | 0.12 | |||
| 16 | B | 3178 | 3027 | 45.81 | |||
| 17 | B | 1714 | 1632 | 48.69 | |||
| 18 | B | 1431 | 1362 | 6.17 | |||
| 19 | B | 1204 | 1147 | 52.60 | |||
| 20 | B | 1163 | 1107 | 0.23 | |||
| 21 | B | 856 | 815 | 414.11 | |||
| 22 | B | 775 | 738 | 49.06 | |||
| 23 | B | 338 | 322 | 33.23 | |||
| 24 | B | 247 | 235 | 103.23 |
| A | B | C |
|---|---|---|
| 1.41555 | 0.13156 | 0.12235 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.591 | 0.030 |
| C2 | -0.316 | -0.591 | 0.030 |
| N3 | -0.316 | 1.860 | -0.110 |
| N4 | 0.316 | -1.860 | -0.110 |
| H5 | 1.407 | 0.640 | 0.028 |
| H6 | -1.407 | -0.640 | 0.028 |
| H7 | -1.330 | 1.771 | -0.059 |
| H8 | 1.330 | -1.771 | -0.059 |
| H9 | -0.023 | 2.502 | 0.625 |
| H10 | 0.023 | -2.502 | 0.625 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3410 | 1.4243 | 2.4551 | 1.0915 | 2.1173 | 2.0270 | 2.5718 | 2.0301 | 3.1640 | C2 | 1.3410 | 2.4551 | 1.4243 | 2.1173 | 1.0915 | 2.5718 | 2.0270 | 3.1640 | 2.0301 | N3 | 1.4243 | 2.4551 | 3.7730 | 2.1156 | 2.7304 | 1.0192 | 3.9866 | 1.0193 | 4.4366 | N4 | 2.4551 | 1.4243 | 3.7730 | 2.7304 | 2.1156 | 3.9866 | 1.0192 | 4.4366 | 1.0193 | H5 | 1.0915 | 2.1173 | 2.1156 | 2.7304 | 3.0904 | 2.9625 | 2.4129 | 2.4228 | 3.4847 | H6 | 2.1173 | 1.0915 | 2.7304 | 2.1156 | 3.0904 | 2.4129 | 2.9625 | 3.4847 | 2.4228 | H7 | 2.0270 | 2.5718 | 1.0192 | 3.9866 | 2.9625 | 2.4129 | 4.4290 | 1.6466 | 4.5338 | H8 | 2.5718 | 2.0270 | 3.9866 | 1.0192 | 2.4129 | 2.9625 | 4.4290 | 4.5338 | 1.6466 | H9 | 2.0301 | 3.1640 | 1.0193 | 4.4366 | 2.4228 | 3.4847 | 1.6466 | 4.5338 | 5.0049 | H10 | 3.1640 | 2.0301 | 4.4366 | 1.0193 | 3.4847 | 2.4228 | 4.5338 | 1.6466 | 5.0049 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.175 | C1 | C2 | H6 | 120.671 | |
| C1 | N3 | H7 | 111.020 | C1 | N3 | H9 | 111.283 | |
| C2 | C1 | N3 | 125.175 | C2 | C1 | H5 | 120.671 | |
| C2 | N4 | H8 | 111.020 | C2 | N4 | H10 | 111.283 | |
| N3 | C1 | H5 | 113.825 | N4 | C2 | H6 | 113.825 | |
| H7 | N3 | H9 | 107.754 | H8 | N4 | H10 | 107.754 |