| |
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 | -133.548415 |
| Energy at 298.15K | -133.553846 |
| HF Energy | -133.081447 |
| Nuclear repulsion energy | 71.429623 |
| 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 | 3754 | 3526 | 21.69 | |||
| 2 | A | 3630 | 3410 | 14.80 | |||
| 3 | A | 3358 | 3154 | 9.30 | |||
| 4 | A | 3263 | 3065 | 7.59 | |||
| 5 | A | 3245 | 3048 | 7.44 | |||
| 6 | A | 1742 | 1637 | 149.25 | |||
| 7 | A | 1688 | 1585 | 27.96 | |||
| 8 | A | 1491 | 1400 | 3.38 | |||
| 9 | A | 1361 | 1278 | 11.20 | |||
| 10 | A | 1311 | 1231 | 40.16 | |||
| 11 | A | 1093 | 1026 | 15.91 | |||
| 12 | A | 1005 | 944 | 36.02 | |||
| 13 | A | 977 | 918 | 4.45 | |||
| 14 | A | 779 | 731 | 78.69 | |||
| 15 | A | 733 | 689 | 94.93 | |||
| 16 | A | 636 | 598 | 232.74 | |||
| 17 | A | 467 | 439 | 3.31 | |||
| 18 | A | 345 | 324 | 50.37 |
| A | B | C |
|---|---|---|
| 1.87588 | 0.33386 | 0.28589 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.251 | -0.200 | 0.016 |
| C2 | 0.068 | 0.437 | 0.001 |
| N3 | -1.187 | -0.170 | -0.089 |
| H4 | 1.318 | -1.279 | 0.023 |
| H5 | 2.168 | 0.365 | 0.002 |
| H6 | 0.030 | 1.519 | -0.017 |
| H7 | -1.194 | -1.154 | 0.137 |
| H8 | -1.931 | 0.323 | 0.378 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3429 | 2.4397 | 1.0810 | 1.0773 | 2.1083 | 2.6271 | 3.2448 | C2 | 1.3429 | 1.3970 | 2.1226 | 2.1005 | 1.0827 | 2.0355 | 2.0380 | N3 | 2.4397 | 1.3970 | 2.7413 | 3.3980 | 2.0827 | 1.0098 | 1.0081 | H4 | 1.0810 | 2.1226 | 2.7413 | 1.8507 | 3.0800 | 2.5176 | 3.6399 | H5 | 1.0773 | 2.1005 | 3.3980 | 1.8507 | 2.4291 | 3.6916 | 4.1164 | H6 | 2.1083 | 1.0827 | 2.0827 | 3.0800 | 2.4291 | 2.9439 | 2.3309 | H7 | 2.6271 | 2.0355 | 1.0098 | 2.5176 | 3.6916 | 2.9439 | 1.6683 | H8 | 3.2448 | 2.0380 | 1.0081 | 3.6399 | 4.1164 | 2.3309 | 1.6683 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.842 | C1 | C2 | H6 | 120.344 | |
| C2 | C1 | H4 | 121.879 | C2 | C1 | H5 | 120.035 | |
| C2 | N3 | H7 | 114.543 | C2 | N3 | H8 | 114.892 | |
| N3 | C2 | H6 | 113.652 | H4 | C1 | H5 | 118.077 | |
| H7 | N3 | H8 | 111.524 |