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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 | -188.719787 |
| Energy at 298.15K | |
| HF Energy | -188.078860 |
| Nuclear repulsion energy | 116.812538 |
| 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 | 3561 | 3416 | ||||
| 2 | A | 3462 | 3321 | ||||
| 3 | A | 3157 | 3029 | ||||
| 4 | A | 1773 | 1701 | ||||
| 5 | A | 1692 | 1623 | ||||
| 6 | A | 1355 | 1300 | ||||
| 7 | A | 1306 | 1253 | ||||
| 8 | A | 1062 | 1019 | ||||
| 9 | A | 929 | 891 | ||||
| 10 | A | 892 | 856 | ||||
| 11 | A | 553 | 530 | ||||
| 12 | A | 308 | 296 | ||||
| 13 | A | 251 | 240 | ||||
| 14 | B | 3560 | 3415 | ||||
| 15 | B | 3461 | 3320 | ||||
| 16 | B | 3157 | 3029 | ||||
| 17 | B | 1703 | 1634 | ||||
| 18 | B | 1420 | 1362 | ||||
| 19 | B | 1195 | 1147 | ||||
| 20 | B | 1154 | 1107 | ||||
| 21 | B | 849 | 815 | ||||
| 22 | B | 753 | 722 | ||||
| 23 | B | 336 | 323 | ||||
| 24 | B | 247 | 237 |
| A | B | C |
|---|---|---|
| 1.40429 | 0.13117 | 0.12198 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.318 | 0.594 | 0.034 |
| C2 | -0.318 | -0.594 | 0.034 |
| N3 | -0.318 | 1.862 | -0.114 |
| N4 | 0.318 | -1.862 | -0.114 |
| H5 | 1.410 | 0.642 | 0.031 |
| H6 | -1.410 | -0.642 | 0.031 |
| H7 | -1.333 | 1.767 | -0.059 |
| H8 | 1.333 | -1.767 | -0.059 |
| H9 | -0.027 | 2.507 | 0.623 |
| H10 | 0.027 | -2.507 | 0.623 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3465 | 1.4264 | 2.4602 | 1.0933 | 2.1237 | 2.0271 | 2.5711 | 2.0314 | 3.1693 | C2 | 1.3465 | 2.4602 | 1.4264 | 2.1237 | 1.0933 | 2.5711 | 2.0271 | 3.1693 | 2.0314 | N3 | 1.4264 | 2.4602 | 3.7782 | 2.1201 | 2.7355 | 1.0214 | 3.9870 | 1.0214 | 4.4442 | N4 | 2.4602 | 1.4264 | 3.7782 | 2.7355 | 2.1201 | 3.9870 | 1.0214 | 4.4442 | 1.0214 | H5 | 1.0933 | 2.1237 | 2.1201 | 2.7355 | 3.0980 | 2.9660 | 2.4112 | 2.4280 | 3.4893 | H6 | 2.1237 | 1.0933 | 2.7355 | 2.1201 | 3.0980 | 2.4112 | 2.9660 | 3.4893 | 2.4280 | H7 | 2.0271 | 2.5711 | 1.0214 | 3.9870 | 2.9660 | 2.4112 | 4.4263 | 1.6486 | 4.5363 | H8 | 2.5711 | 2.0271 | 3.9870 | 1.0214 | 2.4112 | 2.9660 | 4.4263 | 4.5363 | 1.6486 | H9 | 2.0314 | 3.1693 | 1.0214 | 4.4442 | 2.4280 | 3.4893 | 1.6486 | 4.5363 | 5.0139 | H10 | 3.1693 | 2.0314 | 4.4442 | 1.0214 | 3.4893 | 2.4280 | 4.5363 | 1.6486 | 5.0139 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.030 | C1 | C2 | H6 | 120.669 | |
| C1 | N3 | H7 | 110.732 | C1 | N3 | H9 | 111.096 | |
| C2 | C1 | N3 | 125.030 | C2 | C1 | H5 | 120.669 | |
| C2 | N4 | H8 | 110.732 | C2 | N4 | H10 | 111.096 | |
| N3 | C1 | H5 | 113.927 | N4 | C2 | H6 | 113.927 | |
| H7 | N3 | H9 | 107.622 | H8 | N4 | H10 | 107.622 |