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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 | -189.030673 |
| Energy at 298.15K | |
| HF Energy | -188.172225 |
| Nuclear repulsion energy | 117.972223 |
| 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 | 3675 | 3675 | 2.83 | |||
| 2 | A | 3585 | 3585 | 1.32 | |||
| 3 | A | 3204 | 3204 | 0.04 | |||
| 4 | A | 1797 | 1797 | 0.21 | |||
| 5 | A | 1673 | 1673 | 22.10 | |||
| 6 | A | 1364 | 1364 | 0.55 | |||
| 7 | A | 1307 | 1307 | 0.05 | |||
| 8 | A | 1056 | 1056 | 0.60 | |||
| 9 | A | 962 | 962 | 68.81 | |||
| 10 | A | 835 | 835 | 118.70 | |||
| 11 | A | 559 | 559 | 1.23 | |||
| 12 | A | 318 | 318 | 2.56 | |||
| 13 | A | 243 | 243 | 14.75 | |||
| 14 | B | 3674 | 3674 | 8.23 | |||
| 15 | B | 3584 | 3584 | 5.99 | |||
| 16 | B | 3207 | 3207 | 38.24 | |||
| 17 | B | 1681 | 1681 | 48.09 | |||
| 18 | B | 1419 | 1419 | 9.33 | |||
| 19 | B | 1193 | 1193 | 93.43 | |||
| 20 | B | 1151 | 1151 | 0.18 | |||
| 21 | B | 847 | 847 | 130.86 | |||
| 22 | B | 767 | 767 | 246.72 | |||
| 23 | B | 337 | 337 | 29.00 | |||
| 24 | B | 243 | 243 | 97.50 |
| A | B | C |
|---|---|---|
| 1.44867 | 0.13337 | 0.12398 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.314 | 0.586 | 0.027 |
| C2 | -0.314 | -0.586 | 0.027 |
| N3 | -0.314 | 1.847 | -0.106 |
| N4 | 0.314 | -1.847 | -0.106 |
| H5 | 1.394 | 0.624 | 0.026 |
| H6 | -1.394 | -0.624 | 0.026 |
| H7 | -1.316 | 1.770 | -0.045 |
| H8 | 1.316 | -1.770 | -0.045 |
| H9 | -0.001 | 2.495 | 0.597 |
| H10 | 0.001 | -2.495 | 0.597 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3305 | 1.4147 | 2.4368 | 1.0801 | 2.0933 | 2.0162 | 2.5619 | 2.0169 | 3.1495 | C2 | 1.3305 | 2.4368 | 1.4147 | 2.0933 | 1.0801 | 2.5619 | 2.0162 | 3.1495 | 2.0169 | N3 | 1.4147 | 2.4368 | 3.7468 | 2.1048 | 2.6994 | 1.0063 | 3.9681 | 1.0061 | 4.4097 | N4 | 2.4368 | 1.4147 | 3.7468 | 2.6994 | 2.1048 | 3.9681 | 1.0063 | 4.4097 | 1.0061 | H5 | 1.0801 | 2.0933 | 2.1048 | 2.6994 | 3.0539 | 2.9431 | 2.3967 | 2.4024 | 3.4634 | H6 | 2.0933 | 1.0801 | 2.6994 | 2.1048 | 3.0539 | 2.3967 | 2.9431 | 3.4634 | 2.4024 | H7 | 2.0162 | 2.5619 | 1.0063 | 3.9681 | 2.9431 | 2.3967 | 4.4119 | 1.6333 | 4.5102 | H8 | 2.5619 | 2.0162 | 3.9681 | 1.0063 | 2.3967 | 2.9431 | 4.4119 | 4.5102 | 1.6333 | H9 | 2.0169 | 3.1495 | 1.0061 | 4.4097 | 2.4024 | 3.4634 | 1.6333 | 4.5102 | 4.9903 | H10 | 3.1495 | 2.0169 | 4.4097 | 1.0061 | 3.4634 | 2.4024 | 4.5102 | 1.6333 | 4.9903 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.127 | C1 | C2 | H6 | 120.182 | |
| C1 | N3 | H7 | 111.655 | C1 | N3 | H9 | 111.735 | |
| C2 | C1 | N3 | 125.127 | C2 | C1 | H5 | 120.182 | |
| C2 | N4 | H8 | 111.655 | C2 | N4 | H10 | 111.735 | |
| N3 | C1 | H5 | 114.395 | N4 | C2 | H6 | 114.395 | |
| H7 | N3 | H9 | 108.506 | H8 | N4 | H10 | 108.506 |