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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 | -133.522091 |
| Energy at 298.15K | -133.527568 |
| HF Energy | -133.077521 |
| Nuclear repulsion energy | 70.968703 |
| 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 | 3669 | 3495 | 9.39 | |||
| 2 | A | 3556 | 3387 | 7.17 | |||
| 3 | A | 3316 | 3158 | 8.83 | |||
| 4 | A | 3216 | 3063 | 7.35 | |||
| 5 | A | 3199 | 3047 | 8.39 | |||
| 6 | A | 1732 | 1650 | 99.46 | |||
| 7 | A | 1641 | 1563 | 22.26 | |||
| 8 | A | 1451 | 1382 | 2.21 | |||
| 9 | A | 1335 | 1271 | 8.93 | |||
| 10 | A | 1305 | 1243 | 23.92 | |||
| 11 | A | 1093 | 1041 | 8.92 | |||
| 12 | A | 1006 | 958 | 25.08 | |||
| 13 | A | 964 | 918 | 1.51 | |||
| 14 | A | 802 | 764 | 60.61 | |||
| 15 | A | 781 | 744 | 158.39 | |||
| 16 | A | 652 | 621 | 128.14 | |||
| 17 | A | 465 | 443 | 4.23 | |||
| 18 | A | 353 | 336 | 49.41 |
| A | B | C |
|---|---|---|
| 1.83942 | 0.33016 | 0.28335 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.256 | -0.200 | 0.018 |
| C2 | 0.065 | 0.436 | -0.001 |
| N3 | -1.198 | -0.169 | -0.104 |
| H4 | 1.322 | -1.294 | 0.028 |
| H5 | 2.184 | 0.374 | 0.002 |
| H6 | 0.031 | 1.533 | -0.017 |
| H7 | -1.173 | -1.155 | 0.154 |
| H8 | -1.901 | 0.305 | 0.460 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3512 | 2.4574 | 1.0952 | 1.0914 | 2.1233 | 2.6137 | 3.2279 | C2 | 1.3512 | 1.4039 | 2.1386 | 2.1204 | 1.0973 | 2.0220 | 2.0234 | N3 | 2.4574 | 1.4039 | 2.7624 | 3.4270 | 2.1007 | 1.0198 | 1.0185 | H4 | 1.0952 | 2.1386 | 2.7624 | 1.8774 | 3.1079 | 2.5019 | 3.6235 | H5 | 1.0914 | 2.1204 | 3.4270 | 1.8774 | 2.4459 | 3.6921 | 4.1114 | H6 | 2.1233 | 1.0973 | 2.1007 | 3.1079 | 2.4459 | 2.9501 | 2.3380 | H7 | 2.6137 | 2.0220 | 1.0198 | 2.5019 | 3.6921 | 2.9501 | 1.6599 | H8 | 3.2279 | 2.0234 | 1.0185 | 3.6235 | 4.1114 | 2.3380 | 1.6599 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.226 | C1 | C2 | H6 | 119.911 | |
| C2 | C1 | H4 | 121.554 | C2 | C1 | H5 | 120.107 | |
| C2 | N3 | H7 | 112.108 | C2 | N3 | H8 | 112.309 | |
| N3 | C2 | H6 | 113.690 | H4 | C1 | H5 | 118.325 | |
| H7 | N3 | H8 | 109.045 |