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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.582447 |
| Energy at 298.15K | -95.588130 |
| HF Energy | -95.230632 |
| Nuclear repulsion energy | 41.840631 |
| 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' | 3491 | 3361 | ||||
| 2 | A' | 3066 | 2952 | ||||
| 3 | A' | 2971 | 2860 | ||||
| 4 | A' | 1741 | 1676 | ||||
| 5 | A' | 1520 | 1464 | ||||
| 6 | A' | 1482 | 1427 | ||||
| 7 | A' | 1207 | 1162 | ||||
| 8 | A' | 1072 | 1032 | ||||
| 9 | A' | 919 | 885 | ||||
| 10 | A" | 3574 | 3442 | ||||
| 11 | A" | 3105 | 2989 | ||||
| 12 | A" | 1539 | 1482 | ||||
| 13 | A" | 1385 | 1334 | ||||
| 14 | A" | 986 | 950 | ||||
| 15 | A" | 333 | 321 |
| A | B | C |
|---|---|---|
| 3.41456 | 0.75451 | 0.72612 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.707 | 0.000 |
| N2 | 0.052 | -0.764 | 0.000 |
| H3 | -0.947 | 1.177 | 0.000 |
| H4 | 0.595 | 1.063 | 0.883 |
| H5 | 0.595 | 1.063 | -0.883 |
| H6 | -0.457 | -1.099 | -0.813 |
| H7 | -0.457 | -1.099 | 0.813 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4713 | 1.1039 | 1.0965 | 1.0965 | 2.0449 | 2.0449 | N2 | 1.4713 | 2.1833 | 2.1012 | 2.1012 | 1.0161 | 1.0161 | H3 | 1.1039 | 2.1833 | 1.7812 | 1.7812 | 2.4662 | 2.4662 | H4 | 1.0965 | 2.1012 | 1.7812 | 1.7661 | 2.9428 | 2.4056 | H5 | 1.0965 | 2.1012 | 1.7812 | 1.7661 | 2.4056 | 2.9428 | H6 | 2.0449 | 1.0161 | 2.4662 | 2.9428 | 2.4056 | 1.6268 | H7 | 2.0449 | 1.0161 | 2.4662 | 2.4056 | 2.9428 | 1.6268 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.227 | C1 | N2 | H7 | 109.227 | |
| N2 | C1 | H3 | 115.204 | N2 | C1 | H4 | 108.951 | |
| N2 | C1 | H5 | 108.951 | H3 | C1 | H4 | 108.086 | |
| H3 | C1 | H5 | 108.086 | H4 | C1 | H5 | 107.283 | |
| H6 | N2 | H7 | 106.359 |
Electronic state