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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 | -133.665152 |
| Energy at 298.15K | -133.670607 |
| HF Energy | -133.119711 |
| Nuclear repulsion energy | 71.616084 |
| 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 | 3697 | 3510 | 17.52 | |||
| 2 | A | 3582 | 3401 | 14.14 | |||
| 3 | A | 3303 | 3137 | 6.90 | |||
| 4 | A | 3212 | 3050 | 6.26 | |||
| 5 | A | 3194 | 3033 | 6.18 | |||
| 6 | A | 1720 | 1633 | 122.78 | |||
| 7 | A | 1650 | 1567 | 22.50 | |||
| 8 | A | 1462 | 1388 | 2.10 | |||
| 9 | A | 1338 | 1271 | 7.82 | |||
| 10 | A | 1300 | 1234 | 32.86 | |||
| 11 | A | 1083 | 1029 | 12.40 | |||
| 12 | A | 1010 | 959 | 27.00 | |||
| 13 | A | 965 | 916 | 2.23 | |||
| 14 | A | 821 | 779 | 64.07 | |||
| 15 | A | 737 | 700 | 57.14 | |||
| 16 | A | 628 | 597 | 227.46 | |||
| 17 | A | 464 | 440 | 3.98 | |||
| 18 | A | 349 | 332 | 46.43 |
| A | B | C |
|---|---|---|
| 1.88640 | 0.33555 | 0.28763 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.247 | -0.199 | 0.017 |
| C2 | 0.068 | 0.433 | -0.001 |
| N3 | -1.185 | -0.169 | -0.093 |
| H4 | 1.310 | -1.279 | 0.022 |
| H5 | 2.162 | 0.368 | 0.005 |
| H6 | 0.035 | 1.515 | -0.013 |
| H7 | -1.185 | -1.148 | 0.149 |
| H8 | -1.914 | 0.323 | 0.397 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3379 | 2.4351 | 1.0810 | 1.0770 | 2.0994 | 2.6139 | 3.2262 | C2 | 1.3379 | 1.3934 | 2.1150 | 2.0953 | 1.0825 | 2.0226 | 2.0244 | N3 | 2.4351 | 1.3934 | 2.7340 | 3.3919 | 2.0810 | 1.0083 | 1.0067 | H4 | 1.0810 | 2.1150 | 2.7340 | 1.8539 | 3.0708 | 2.5024 | 3.6197 | H5 | 1.0770 | 2.0953 | 3.3919 | 1.8539 | 2.4165 | 3.6775 | 4.0952 | H6 | 2.0994 | 1.0825 | 2.0810 | 3.0708 | 2.4165 | 2.9333 | 2.3209 | H7 | 2.6139 | 2.0226 | 1.0083 | 2.5024 | 3.6775 | 2.9333 | 1.6601 | H8 | 3.2262 | 2.0244 | 1.0067 | 3.6197 | 4.0952 | 2.3209 | 1.6601 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.123 | C1 | C2 | H6 | 119.944 | |
| C2 | C1 | H4 | 121.574 | C2 | C1 | H5 | 119.985 | |
| C2 | N3 | H7 | 113.771 | C2 | N3 | H8 | 114.051 | |
| N3 | C2 | H6 | 113.801 | H4 | C1 | H5 | 118.428 | |
| H7 | N3 | H8 | 110.946 |