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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 | -188.839202 |
| Energy at 298.15K | |
| HF Energy | -188.120422 |
| Nuclear repulsion energy | 116.321226 |
| 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 | 3578 | 3489 | ||||
| 2 | A | 3473 | 3387 | ||||
| 3 | A | 3158 | 3080 | ||||
| 4 | A | 1728 | 1685 | ||||
| 5 | A | 1623 | 1583 | ||||
| 6 | A | 1315 | 1283 | ||||
| 7 | A | 1270 | 1239 | ||||
| 8 | A | 1029 | 1003 | ||||
| 9 | A | 916 | 893 | ||||
| 10 | A | 814 | 794 | ||||
| 11 | A | 540 | 527 | ||||
| 12 | A | 303 | 296 | ||||
| 13 | A | 244 | 238 | ||||
| 14 | B | 3577 | 3489 | ||||
| 15 | B | 3472 | 3386 | ||||
| 16 | B | 3160 | 3082 | ||||
| 17 | B | 1633 | 1592 | ||||
| 18 | B | 1375 | 1341 | ||||
| 19 | B | 1164 | 1135 | ||||
| 20 | B | 1116 | 1088 | ||||
| 21 | B | 795 | 775 | ||||
| 22 | B | 740 | 722 | ||||
| 23 | B | 330 | 322 | ||||
| 24 | B | 240 | 234 |
| A | B | C |
|---|---|---|
| 1.39271 | 0.12996 | 0.12083 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.320 | 0.598 | 0.038 |
| C2 | -0.320 | -0.598 | 0.038 |
| N3 | -0.320 | 1.869 | -0.115 |
| N4 | 0.320 | -1.869 | -0.115 |
| H5 | 1.417 | 0.643 | 0.039 |
| H6 | -1.417 | -0.643 | 0.039 |
| H7 | -1.337 | 1.782 | -0.072 |
| H8 | 1.337 | -1.782 | -0.072 |
| H9 | -0.027 | 2.525 | 0.611 |
| H10 | 0.027 | -2.525 | 0.611 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3569 | 1.4310 | 2.4725 | 1.0984 | 2.1348 | 2.0389 | 2.5912 | 2.0396 | 3.1889 | C2 | 1.3569 | 2.4725 | 1.4310 | 2.1348 | 1.0984 | 2.5912 | 2.0389 | 3.1889 | 2.0396 | N3 | 1.4310 | 2.4725 | 3.7930 | 2.1319 | 2.7458 | 1.0215 | 4.0100 | 1.0212 | 4.4674 | N4 | 2.4725 | 1.4310 | 3.7930 | 2.7458 | 2.1319 | 4.0100 | 1.0215 | 4.4674 | 1.0212 | H5 | 1.0984 | 2.1348 | 2.1319 | 2.7458 | 3.1124 | 2.9822 | 2.4291 | 2.4402 | 3.5064 | H6 | 2.1348 | 1.0984 | 2.7458 | 2.1319 | 3.1124 | 2.4291 | 2.9822 | 3.5064 | 2.4402 | H7 | 2.0389 | 2.5912 | 1.0215 | 4.0100 | 2.9822 | 2.4291 | 4.4557 | 1.6530 | 4.5693 | H8 | 2.5912 | 2.0389 | 4.0100 | 1.0215 | 2.4291 | 2.9822 | 4.4557 | 4.5693 | 1.6530 | H9 | 2.0396 | 3.1889 | 1.0212 | 4.4674 | 2.4402 | 3.5064 | 1.6530 | 4.5693 | 5.0502 | H10 | 3.1889 | 2.0396 | 4.4674 | 1.0212 | 3.5064 | 2.4402 | 4.5693 | 1.6530 | 5.0502 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.946 | C1 | C2 | H6 | 120.436 | |
| C1 | N3 | H7 | 111.384 | C1 | N3 | H9 | 111.463 | |
| C2 | C1 | N3 | 124.946 | C2 | C1 | H5 | 120.436 | |
| C2 | N4 | H8 | 111.384 | C2 | N4 | H10 | 111.463 | |
| N3 | C1 | H5 | 114.243 | N4 | C2 | H6 | 114.243 | |
| H7 | N3 | H9 | 108.043 | H8 | N4 | H10 | 108.043 |