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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -133.328159 |
| Energy at 298.15K | -133.333383 |
| HF Energy | -133.011855 |
| Nuclear repulsion energy | 70.683518 |
| 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 | 3732 | 3581 | 10.82 | |||
| 2 | A | 3607 | 3461 | 12.76 | |||
| 3 | A | 3234 | 3103 | 23.13 | |||
| 4 | A | 3152 | 3025 | 6.84 | |||
| 5 | A | 3136 | 3009 | 16.44 | |||
| 6 | A | 1749 | 1678 | 108.15 | |||
| 7 | A | 1729 | 1659 | 30.57 | |||
| 8 | A | 1504 | 1443 | 1.31 | |||
| 9 | A | 1372 | 1316 | 5.80 | |||
| 10 | A | 1310 | 1257 | 38.31 | |||
| 11 | A | 1081 | 1037 | 22.68 | |||
| 12 | A | 990 | 950 | 20.81 | |||
| 13 | A | 978 | 938 | 16.47 | |||
| 14 | A | 825 | 791 | 76.15 | |||
| 15 | A | 682 | 655 | 0.15 | |||
| 16 | A | 468 | 449 | 48.29 | |||
| 17 | A | 450 | 432 | 335.66 | |||
| 18 | A | 288 | 276 | 103.55 |
| A | B | C |
|---|---|---|
| 1.86880 | 0.32544 | 0.27817 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.267 | -0.200 | 0.013 |
| C2 | 0.074 | 0.440 | -0.002 |
| N3 | -1.196 | -0.173 | -0.056 |
| H4 | 1.348 | -1.291 | 0.025 |
| H5 | 2.201 | 0.360 | -0.003 |
| H6 | 0.032 | 1.533 | -0.022 |
| H7 | -1.253 | -1.176 | 0.060 |
| H8 | -2.001 | 0.348 | 0.260 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3542 | 2.4640 | 1.0937 | 1.0896 | 2.1286 | 2.7029 | 3.3226 | C2 | 1.3542 | 1.4104 | 2.1489 | 2.1291 | 1.0943 | 2.0914 | 2.0927 | N3 | 2.4640 | 1.4104 | 2.7794 | 3.4391 | 2.1018 | 1.0114 | 1.0093 | H4 | 1.0937 | 2.1489 | 2.7794 | 1.8591 | 3.1156 | 2.6034 | 3.7352 | H5 | 1.0896 | 2.1291 | 3.4391 | 1.8591 | 2.4662 | 3.7811 | 4.2102 | H6 | 2.1286 | 1.0943 | 2.1018 | 3.1156 | 2.4662 | 2.9993 | 2.3693 | H7 | 2.7029 | 2.0914 | 1.0114 | 2.6034 | 3.7811 | 2.9993 | 1.7094 | H8 | 3.3226 | 2.0927 | 1.0093 | 3.7352 | 4.2102 | 2.3693 | 1.7094 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.049 | C1 | C2 | H6 | 120.395 | |
| C2 | C1 | H4 | 122.414 | C2 | C1 | H5 | 120.823 | |
| C2 | N3 | H7 | 118.508 | C2 | N3 | H8 | 118.792 | |
| N3 | C2 | H6 | 113.491 | H4 | C1 | H5 | 116.755 | |
| H7 | N3 | H8 | 115.546 |