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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 | -188.983840 |
| Energy at 298.15K | |
| HF Energy | -188.162915 |
| Nuclear repulsion energy | 117.295692 |
| 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 | 3596 | 3486 | ||||
| 2 | A | 3498 | 3391 | ||||
| 3 | A | 3157 | 3059 | ||||
| 4 | A | 1736 | 1682 | ||||
| 5 | A | 1640 | 1589 | ||||
| 6 | A | 1328 | 1287 | ||||
| 7 | A | 1285 | 1245 | ||||
| 8 | A | 1038 | 1006 | ||||
| 9 | A | 932 | 903 | ||||
| 10 | A | 843 | 817 | ||||
| 11 | A | 546 | 529 | ||||
| 12 | A | 312 | 303 | ||||
| 13 | A | 245 | 238 | ||||
| 14 | B | 3596 | 3485 | ||||
| 15 | B | 3497 | 3389 | ||||
| 16 | B | 3157 | 3060 | ||||
| 17 | B | 1648 | 1597 | ||||
| 18 | B | 1389 | 1346 | ||||
| 19 | B | 1175 | 1139 | ||||
| 20 | B | 1128 | 1093 | ||||
| 21 | B | 819 | 794 | ||||
| 22 | B | 762 | 739 | ||||
| 23 | B | 336 | 326 | ||||
| 24 | B | 245 | 238 |
| A | B | C |
|---|---|---|
| 1.42403 | 0.13196 | 0.12271 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.592 | 0.033 |
| C2 | -0.316 | -0.592 | 0.033 |
| N3 | -0.316 | 1.857 | -0.113 |
| N4 | 0.316 | -1.857 | -0.113 |
| H5 | 1.402 | 0.631 | 0.033 |
| H6 | -1.402 | -0.631 | 0.033 |
| H7 | -1.323 | 1.766 | -0.043 |
| H8 | 1.323 | -1.766 | -0.043 |
| H9 | -0.012 | 2.502 | 0.606 |
| H10 | 0.012 | -2.502 | 0.606 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3422 | 1.4217 | 2.4532 | 1.0862 | 2.1087 | 2.0182 | 2.5655 | 2.0212 | 3.1616 | C2 | 1.3422 | 2.4532 | 1.4217 | 2.1087 | 1.0862 | 2.5655 | 2.0182 | 3.1616 | 2.0212 | N3 | 1.4217 | 2.4532 | 3.7672 | 2.1156 | 2.7182 | 1.0136 | 3.9776 | 1.0132 | 4.4303 | N4 | 2.4532 | 1.4217 | 3.7672 | 2.7182 | 2.1156 | 3.9776 | 1.0136 | 4.4303 | 1.0132 | H5 | 1.0862 | 2.1087 | 2.1156 | 2.7182 | 3.0743 | 2.9531 | 2.3998 | 2.4142 | 3.4753 | H6 | 2.1087 | 1.0862 | 2.7182 | 2.1156 | 3.0743 | 2.3998 | 2.9531 | 3.4753 | 2.4142 | H7 | 2.0182 | 2.5655 | 1.0136 | 3.9776 | 2.9531 | 2.3998 | 4.4142 | 1.6380 | 4.5195 | H8 | 2.5655 | 2.0182 | 3.9776 | 1.0136 | 2.3998 | 2.9531 | 4.4142 | 4.5195 | 1.6380 | H9 | 2.0212 | 3.1616 | 1.0132 | 4.4303 | 2.4142 | 3.4753 | 1.6380 | 4.5195 | 5.0048 | H10 | 3.1616 | 2.0212 | 4.4303 | 1.0132 | 3.4753 | 2.4142 | 4.5195 | 1.6380 | 5.0048 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.115 | C1 | C2 | H6 | 120.160 | |
| C1 | N3 | H7 | 110.821 | C1 | N3 | H9 | 111.110 | |
| C2 | C1 | N3 | 125.115 | C2 | C1 | H5 | 120.160 | |
| C2 | N4 | H8 | 110.821 | C2 | N4 | H10 | 111.110 | |
| N3 | C1 | H5 | 114.372 | N4 | C2 | H6 | 114.372 | |
| H7 | N3 | H9 | 107.835 | H8 | N4 | H10 | 107.835 |