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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -133.505459 |
| Energy at 298.15K | -133.511044 |
| HF Energy | -133.088085 |
| Nuclear repulsion energy | 72.387053 |
| 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' | 3240 | 2998 | 33.89 | |||
| 2 | A' | 3170 | 2933 | 32.45 | |||
| 3 | A' | 3102 | 2870 | 55.95 | |||
| 4 | A' | 3074 | 2844 | 44.83 | |||
| 5 | A' | 1814 | 1679 | 21.41 | |||
| 6 | A' | 1577 | 1459 | 23.84 | |||
| 7 | A' | 1545 | 1430 | 0.16 | |||
| 8 | A' | 1513 | 1400 | 1.42 | |||
| 9 | A' | 1302 | 1204 | 16.91 | |||
| 10 | A' | 1172 | 1085 | 0.50 | |||
| 11 | A' | 1022 | 946 | 13.48 | |||
| 12 | A' | 509 | 471 | 5.92 | |||
| 13 | A" | 3194 | 2955 | 23.40 | |||
| 14 | A" | 1546 | 1431 | 5.62 | |||
| 15 | A" | 1191 | 1102 | 1.10 | |||
| 16 | A" | 1104 | 1022 | 21.27 | |||
| 17 | A" | 722 | 668 | 0.97 | |||
| 18 | A" | 215 | 199 | 7.67 |
| A | B | C |
|---|---|---|
| 1.77638 | 0.35895 | 0.31600 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.071 | -0.421 | 0.000 |
| N2 | 0.000 | 0.558 | 0.000 |
| C3 | 1.181 | 0.120 | 0.000 |
| H4 | -0.716 | -1.457 | 0.000 |
| H5 | -1.695 | -0.258 | 0.878 |
| H6 | -1.695 | -0.258 | -0.878 |
| H7 | 1.434 | -0.946 | 0.000 |
| H8 | 2.008 | 0.823 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4504 | 2.3159 | 1.0957 | 1.0895 | 1.0895 | 2.5591 | 3.3207 | N2 | 1.4504 | 1.2599 | 2.1385 | 2.0761 | 2.0761 | 2.0776 | 2.0258 | C3 | 2.3159 | 1.2599 | 2.4670 | 3.0312 | 3.0312 | 1.0948 | 1.0857 | H4 | 1.0957 | 2.1385 | 2.4670 | 1.7798 | 1.7798 | 2.2100 | 3.5527 | H5 | 1.0895 | 2.0761 | 3.0312 | 1.7798 | 1.7555 | 3.3220 | 3.9569 | H6 | 1.0895 | 2.0761 | 3.0312 | 1.7798 | 1.7555 | 3.3220 | 3.9569 | H7 | 2.5591 | 2.0776 | 1.0948 | 2.2100 | 3.3220 | 3.3220 | 1.8596 | H8 | 3.3207 | 2.0258 | 1.0857 | 3.5527 | 3.9569 | 3.9569 | 1.8596 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.230 | N2 | C1 | H4 | 113.529 | |
| N2 | C1 | H5 | 108.825 | N2 | C1 | H6 | 108.825 | |
| N2 | C3 | H7 | 123.695 | N2 | C3 | H8 | 119.272 | |
| H4 | C1 | H5 | 109.067 | H4 | C1 | H6 | 109.067 | |
| H5 | C1 | H6 | 107.348 | H7 | C3 | H8 | 117.033 |