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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 | -34.387021 |
| Energy at 298.15K | |
| HF Energy | -33.794292 |
| Nuclear repulsion energy | 66.203248 |
| 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 | 3613 | 3443 | 1.02 | |||
| 2 | A | 3502 | 3337 | 0.53 | |||
| 3 | A | 3186 | 3035 | 0.05 | |||
| 4 | A | 1737 | 1655 | 4.25 | |||
| 5 | A | 1683 | 1604 | 33.26 | |||
| 6 | A | 1335 | 1272 | 0.32 | |||
| 7 | A | 1293 | 1232 | 0.00 | |||
| 8 | A | 1052 | 1003 | 5.23 | |||
| 9 | A | 912 | 869 | 178.45 | |||
| 10 | A | 890 | 848 | 34.78 | |||
| 11 | A | 548 | 522 | 0.82 | |||
| 12 | A | 305 | 291 | 1.17 | |||
| 13 | A | 244 | 232 | 20.89 | |||
| 14 | B | 3613 | 3443 | 1.35 | |||
| 15 | B | 3500 | 3335 | 0.69 | |||
| 16 | B | 3187 | 3037 | 48.42 | |||
| 17 | B | 1705 | 1625 | 62.76 | |||
| 18 | B | 1403 | 1336 | 5.98 | |||
| 19 | B | 1178 | 1123 | 64.88 | |||
| 20 | B | 1142 | 1088 | 0.75 | |||
| 21 | B | 851 | 811 | 463.36 | |||
| 22 | B | 728 | 694 | 4.45 | |||
| 23 | B | 334 | 318 | 31.23 | |||
| 24 | B | 235 | 224 | 109.16 |
| A | B | C |
|---|---|---|
| 1.39049 | 0.13030 | 0.12122 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.320 | 0.597 | 0.046 |
| C2 | -0.320 | -0.597 | 0.046 |
| N3 | -0.320 | 1.868 | -0.121 |
| N4 | 0.320 | -1.868 | -0.121 |
| H5 | 1.410 | 0.641 | 0.039 |
| H6 | -1.410 | -0.641 | 0.039 |
| H7 | -1.334 | 1.764 | -0.081 |
| H8 | 1.334 | -1.764 | -0.081 |
| H9 | -0.036 | 2.517 | 0.613 |
| H10 | 0.036 | -2.517 | 0.613 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3542 | 1.4336 | 2.4701 | 1.0907 | 2.1276 | 2.0291 | 2.5723 | 2.0338 | 3.1772 | C2 | 1.3542 | 2.4701 | 1.4336 | 2.1276 | 1.0907 | 2.5723 | 2.0291 | 3.1772 | 2.0338 | N3 | 1.4336 | 2.4701 | 3.7905 | 2.1275 | 2.7402 | 1.0199 | 3.9915 | 1.0199 | 4.4601 | N4 | 2.4701 | 1.4336 | 3.7905 | 2.7402 | 2.1275 | 3.9915 | 1.0199 | 4.4601 | 1.0199 | H5 | 1.0907 | 2.1276 | 2.1275 | 2.7402 | 3.0982 | 2.9678 | 2.4094 | 2.4372 | 3.4912 | H6 | 2.1276 | 1.0907 | 2.7402 | 2.1275 | 3.0982 | 2.4094 | 2.9678 | 3.4912 | 2.4372 | H7 | 2.0291 | 2.5723 | 1.0199 | 3.9915 | 2.9678 | 2.4094 | 4.4238 | 1.6527 | 4.5483 | H8 | 2.5723 | 2.0291 | 3.9915 | 1.0199 | 2.4094 | 2.9678 | 4.4238 | 4.5483 | 1.6527 | H9 | 2.0338 | 3.1772 | 1.0199 | 4.4601 | 2.4372 | 3.4912 | 1.6527 | 4.5483 | 5.0343 | H10 | 3.1772 | 2.0338 | 4.4601 | 1.0199 | 3.4912 | 2.4372 | 4.5483 | 1.6527 | 5.0343 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.738 | C1 | C2 | H6 | 120.582 | |
| C1 | N3 | H7 | 110.454 | C1 | N3 | H9 | 110.851 | |
| C2 | C1 | N3 | 124.738 | C2 | C1 | H5 | 120.582 | |
| C2 | N4 | H8 | 110.454 | C2 | N4 | H10 | 110.851 | |
| N3 | C1 | H5 | 114.183 | N4 | C2 | H6 | 114.183 | |
| H7 | N3 | H9 | 108.239 | H8 | N4 | H10 | 108.239 |