| |
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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -207.399977 |
| Energy at 298.15K | |
| HF Energy | -206.704279 |
| Nuclear repulsion energy | 103.214146 |
| 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' | 3259 | 3187 | ||||
| 2 | A' | 3172 | 3101 | ||||
| 3 | A' | 3148 | 3078 | ||||
| 4 | A' | 1643 | 1606 | ||||
| 5 | A' | 1505 | 1471 | ||||
| 6 | A' | 1401 | 1370 | ||||
| 7 | A' | 1264 | 1236 | ||||
| 8 | A' | 1128 | 1103 | ||||
| 9 | A' | 879 | 859 | ||||
| 10 | A' | 596 | 583 | ||||
| 11 | A' | 340 | 333 | ||||
| 12 | A" | 970 | 948 | ||||
| 13 | A" | 944 | 923 | ||||
| 14 | A" | 645 | 630 | ||||
| 15 | A" | 157 | 153 |
| A | B | C |
|---|---|---|
| 1.71508 | 0.16563 | 0.15104 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.229 | 1.230 | 0.000 |
| C2 | 0.000 | 0.655 | 0.000 |
| N3 | -0.044 | -0.792 | 0.000 |
| O4 | -1.197 | -1.233 | 0.000 |
| H5 | 2.123 | 0.596 | 0.000 |
| H6 | 1.353 | 2.318 | 0.000 |
| H7 | -0.962 | 1.186 | 0.000 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3567 | 2.3891 | 3.4577 | 1.0967 | 1.0950 | 2.1915 | C2 | 1.3567 | 1.4473 | 2.2360 | 2.1240 | 2.1439 | 1.0990 | N3 | 2.3891 | 1.4473 | 1.2351 | 2.5732 | 3.4091 | 2.1803 | O4 | 3.4577 | 2.2360 | 1.2351 | 3.7910 | 4.3723 | 2.4306 | H5 | 1.0967 | 2.1240 | 2.5732 | 3.7910 | 1.8869 | 3.1414 | H6 | 1.0950 | 2.1439 | 3.4091 | 4.3723 | 1.8869 | 2.5771 | H7 | 2.1915 | 1.0990 | 2.1803 | 2.4306 | 3.1414 | 2.5771 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 116.828 | C1 | C2 | H7 | 126.029 | |
| C2 | C1 | H5 | 119.560 | C2 | C1 | H6 | 121.591 | |
| C2 | N3 | O4 | 112.697 | N3 | C2 | H7 | 117.144 | |
| H5 | C1 | H6 | 118.849 |