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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 | -133.529627 |
| Energy at 298.15K | -133.535107 |
| HF Energy | -133.077691 |
| Nuclear repulsion energy | 71.024667 |
| 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 | 3493 | 9.77 | |||
| 2 | A | 3561 | 3385 | 7.49 | |||
| 3 | A | 3322 | 3157 | 8.66 | |||
| 4 | A | 3221 | 3062 | 7.17 | |||
| 5 | A | 3205 | 3046 | 8.42 | |||
| 6 | A | 1735 | 1649 | 100.80 | |||
| 7 | A | 1644 | 1562 | 22.30 | |||
| 8 | A | 1452 | 1380 | 2.21 | |||
| 9 | A | 1336 | 1270 | 9.32 | |||
| 10 | A | 1306 | 1241 | 23.93 | |||
| 11 | A | 1094 | 1040 | 9.12 | |||
| 12 | A | 1008 | 958 | 24.95 | |||
| 13 | A | 965 | 917 | 1.52 | |||
| 14 | A | 804 | 764 | 61.24 | |||
| 15 | A | 779 | 740 | 153.83 | |||
| 16 | A | 652 | 620 | 132.94 | |||
| 17 | A | 466 | 443 | 4.22 | |||
| 18 | A | 354 | 336 | 49.58 |
| A | B | C |
|---|---|---|
| 1.84376 | 0.33060 | 0.28373 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.255 | -0.200 | 0.018 |
| C2 | 0.064 | 0.436 | -0.001 |
| N3 | -1.197 | -0.168 | -0.104 |
| H4 | 1.321 | -1.292 | 0.028 |
| H5 | 2.182 | 0.374 | 0.002 |
| H6 | 0.030 | 1.532 | -0.017 |
| H7 | -1.174 | -1.154 | 0.154 |
| H8 | -1.901 | 0.306 | 0.457 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3503 | 2.4556 | 1.0942 | 1.0904 | 2.1214 | 2.6132 | 3.2269 | C2 | 1.3503 | 1.4025 | 2.1372 | 2.1188 | 1.0964 | 2.0211 | 2.0225 | N3 | 2.4556 | 1.4025 | 2.7609 | 3.4242 | 2.0987 | 1.0189 | 1.0177 | H4 | 1.0942 | 2.1372 | 2.7609 | 1.8757 | 3.1053 | 2.5022 | 3.6228 | H5 | 1.0904 | 2.1188 | 3.4242 | 1.8757 | 2.4435 | 3.6906 | 4.1093 | H6 | 2.1214 | 1.0964 | 2.0987 | 3.1053 | 2.4435 | 2.9482 | 2.3360 | H7 | 2.6132 | 2.0211 | 1.0189 | 2.5022 | 3.6906 | 2.9482 | 1.6593 | H8 | 3.2269 | 2.0225 | 1.0177 | 3.6228 | 4.1093 | 2.3360 | 1.6593 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.255 | C1 | C2 | H6 | 119.887 | |
| C2 | C1 | H4 | 121.568 | C2 | C1 | H5 | 120.103 | |
| C2 | N3 | H7 | 112.197 | C2 | N3 | H8 | 112.400 | |
| N3 | C2 | H6 | 113.687 | H4 | C1 | H5 | 118.315 | |
| H7 | N3 | H8 | 109.121 |