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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -23.922331 |
| Energy at 298.15K | -23.927676 |
| HF Energy | -23.526152 |
| Nuclear repulsion energy | 40.253020 |
| 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 | 3489 | 8.74 | |||
| 2 | A | 3557 | 3377 | 8.08 | |||
| 3 | A | 3301 | 3134 | 23.33 | |||
| 4 | A | 3220 | 3057 | 9.54 | |||
| 5 | A | 3198 | 3036 | 10.46 | |||
| 6 | A | 1730 | 1643 | 112.24 | |||
| 7 | A | 1679 | 1594 | 30.68 | |||
| 8 | A | 1455 | 1382 | 4.06 | |||
| 9 | A | 1322 | 1255 | 15.46 | |||
| 10 | A | 1287 | 1222 | 28.40 | |||
| 11 | A | 1078 | 1024 | 12.60 | |||
| 12 | A | 973 | 924 | 52.63 | |||
| 13 | A | 939 | 892 | 4.32 | |||
| 14 | A | 775 | 735 | 208.33 | |||
| 15 | A | 681 | 646 | 135.42 | |||
| 16 | A | 641 | 608 | 97.33 | |||
| 17 | A | 449 | 426 | 4.56 | |||
| 18 | A | 335 | 318 | 57.94 |
| A | B | C |
|---|---|---|
| 1.79823 | 0.32198 | 0.27612 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.276 | -0.204 | 0.018 |
| C2 | 0.062 | 0.447 | 0.002 |
| N3 | -1.211 | -0.176 | -0.102 |
| H4 | 1.345 | -1.298 | 0.022 |
| H5 | 2.202 | 0.377 | -0.001 |
| H6 | 0.022 | 1.543 | -0.020 |
| H7 | -1.185 | -1.164 | 0.158 |
| H8 | -1.931 | 0.308 | 0.437 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3776 | 2.4900 | 1.0962 | 1.0939 | 2.1505 | 2.6449 | 3.2744 | C2 | 1.3776 | 1.4213 | 2.1660 | 2.1417 | 1.0965 | 2.0434 | 2.0446 | N3 | 2.4900 | 1.4213 | 2.7940 | 3.4596 | 2.1170 | 1.0223 | 1.0213 | H4 | 1.0962 | 2.1660 | 2.7940 | 1.8820 | 3.1339 | 2.5365 | 3.6719 | H5 | 1.0939 | 2.1417 | 3.4596 | 1.8820 | 2.4727 | 3.7247 | 4.1572 | H6 | 2.1505 | 1.0965 | 2.1170 | 3.1339 | 2.4727 | 2.9693 | 2.3554 | H7 | 2.6449 | 2.0434 | 1.0223 | 2.5365 | 3.7247 | 2.9693 | 1.6744 | H8 | 3.2744 | 2.0446 | 1.0213 | 3.6719 | 4.1572 | 2.3554 | 1.6744 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.652 | C1 | C2 | H6 | 120.306 | |
| C2 | C1 | H4 | 121.817 | C2 | C1 | H5 | 119.686 | |
| C2 | N3 | H7 | 112.466 | C2 | N3 | H8 | 112.639 | |
| N3 | C2 | H6 | 113.827 | H4 | C1 | H5 | 118.478 | |
| H7 | N3 | H8 | 110.044 |