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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 | -133.458826 |
| Energy at 298.15K | -133.464350 |
| HF Energy | -133.061505 |
| Nuclear repulsion energy | 71.591394 |
| 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 | 3743 | 3457 | 8.22 | |||
| 2 | A | 3643 | 3365 | 7.90 | |||
| 3 | A | 3355 | 3099 | 14.30 | |||
| 4 | A | 3276 | 3026 | 7.64 | |||
| 5 | A | 3259 | 3010 | 10.93 | |||
| 6 | A | 1823 | 1684 | 109.37 | |||
| 7 | A | 1747 | 1613 | 33.47 | |||
| 8 | A | 1526 | 1409 | 1.40 | |||
| 9 | A | 1400 | 1294 | 3.71 | |||
| 10 | A | 1354 | 1250 | 30.08 | |||
| 11 | A | 1129 | 1043 | 10.66 | |||
| 12 | A | 1050 | 970 | 23.53 | |||
| 13 | A | 1006 | 929 | 1.95 | |||
| 14 | A | 872 | 805 | 78.00 | |||
| 15 | A | 806 | 745 | 183.13 | |||
| 16 | A | 674 | 623 | 161.23 | |||
| 17 | A | 482 | 446 | 4.08 | |||
| 18 | A | 339 | 313 | 57.64 |
| A | B | C |
|---|---|---|
| 1.88324 | 0.33530 | 0.28772 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.243 | -0.199 | 0.018 |
| C2 | 0.073 | 0.433 | -0.003 |
| N3 | -1.189 | -0.166 | -0.096 |
| H4 | 1.314 | -1.279 | 0.026 |
| H5 | 2.168 | 0.357 | 0.008 |
| H6 | 0.036 | 1.516 | -0.020 |
| H7 | -1.183 | -1.148 | 0.136 |
| H8 | -1.902 | 0.311 | 0.434 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3303 | 2.4352 | 1.0829 | 1.0793 | 2.0979 | 2.6078 | 3.2131 | C2 | 1.3303 | 1.3999 | 2.1154 | 2.0969 | 1.0842 | 2.0241 | 2.0261 | N3 | 2.4352 | 1.3999 | 2.7426 | 3.3994 | 2.0827 | 1.0097 | 1.0086 | H4 | 1.0829 | 2.1154 | 2.7426 | 1.8458 | 3.0746 | 2.5029 | 3.6113 | H5 | 1.0793 | 2.0969 | 3.3994 | 1.8458 | 2.4272 | 3.6758 | 4.0926 | H6 | 2.0979 | 1.0842 | 2.0827 | 3.0746 | 2.4272 | 2.9346 | 2.3267 | H7 | 2.6078 | 2.0241 | 1.0097 | 2.5029 | 3.6758 | 2.9346 | 1.6544 | H8 | 3.2131 | 2.0261 | 1.0086 | 3.6113 | 4.0926 | 2.3267 | 1.6544 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.216 | C1 | C2 | H6 | 120.314 | |
| C2 | C1 | H4 | 122.137 | C2 | C1 | H5 | 120.616 | |
| C2 | N3 | H7 | 113.287 | C2 | N3 | H8 | 113.543 | |
| N3 | C2 | H6 | 113.337 | H4 | C1 | H5 | 117.233 | |
| H7 | N3 | H8 | 110.108 |