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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 | -133.692766 |
| Energy at 298.15K | -133.698584 |
| HF Energy | -133.060385 |
| Nuclear repulsion energy | 71.928220 |
| 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 | 3888 | 3888 | 10.45 | |||
| 2 | A | 3789 | 3789 | 9.92 | |||
| 3 | A | 3408 | 3408 | 22.59 | |||
| 4 | A | 3345 | 3345 | 11.59 | |||
| 5 | A | 3315 | 3315 | 11.75 | |||
| 6 | A | 1886 | 1886 | 150.96 | |||
| 7 | A | 1828 | 1828 | 31.23 | |||
| 8 | A | 1580 | 1580 | 1.94 | |||
| 9 | A | 1445 | 1445 | 4.55 | |||
| 10 | A | 1396 | 1396 | 40.88 | |||
| 11 | A | 1162 | 1162 | 11.77 | |||
| 12 | A | 1116 | 1116 | 21.43 | |||
| 13 | A | 1037 | 1037 | 6.44 | |||
| 14 | A | 944 | 944 | 87.47 | |||
| 15 | A | 820 | 820 | 134.89 | |||
| 16 | A | 686 | 686 | 230.30 | |||
| 17 | A | 499 | 499 | 4.90 | |||
| 18 | A | 348 | 348 | 66.46 |
| A | B | C |
|---|---|---|
| 1.86276 | 0.33138 | 0.28426 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.240 | -0.198 | 0.019 |
| C2 | 0.073 | 0.427 | -0.007 |
| N3 | -1.186 | -0.164 | -0.088 |
| H4 | 1.316 | -1.274 | 0.027 |
| H5 | 2.160 | 0.361 | 0.009 |
| H6 | 0.039 | 1.506 | -0.020 |
| H7 | -1.196 | -1.140 | 0.115 |
| H8 | -1.898 | 0.317 | 0.416 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3238 | 2.4294 | 1.0795 | 1.0759 | 2.0848 | 2.6144 | 3.2052 | C2 | 1.3238 | 1.3937 | 2.1072 | 2.0877 | 1.0795 | 2.0202 | 2.0197 | N3 | 2.4294 | 1.3937 | 2.7406 | 3.3886 | 2.0719 | 0.9969 | 0.9961 | H4 | 1.0795 | 2.1072 | 2.7406 | 1.8401 | 3.0599 | 2.5180 | 3.6079 | H5 | 1.0759 | 2.0877 | 3.3886 | 1.8401 | 2.4105 | 3.6781 | 4.0789 | H6 | 2.0848 | 1.0795 | 2.0719 | 3.0599 | 2.4105 | 2.9226 | 2.3144 | H7 | 2.6144 | 2.0202 | 0.9969 | 2.5180 | 3.6781 | 2.9226 | 1.6443 | H8 | 3.2052 | 2.0197 | 0.9961 | 3.6079 | 4.0789 | 2.3144 | 1.6443 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.737 | C1 | C2 | H6 | 119.989 | |
| C2 | C1 | H4 | 122.185 | C2 | C1 | H5 | 120.560 | |
| C2 | N3 | H7 | 114.333 | C2 | N3 | H8 | 114.342 | |
| N3 | C2 | H6 | 113.195 | H4 | C1 | H5 | 117.239 | |
| H7 | N3 | H8 | 111.188 |