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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 | -133.290801 |
| Energy at 298.15K | -133.296316 |
| HF Energy | -132.992034 |
| Nuclear repulsion energy | 70.790545 |
| 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' | 3224 | 3084 | 36.22 | |||
| 2 | A' | 3132 | 2996 | 25.47 | |||
| 3 | A' | 3046 | 2914 | 53.10 | |||
| 4 | A' | 3008 | 2878 | 49.04 | |||
| 5 | A' | 1662 | 1590 | 14.46 | |||
| 6 | A' | 1571 | 1503 | 18.26 | |||
| 7 | A' | 1527 | 1461 | 1.05 | |||
| 8 | A' | 1497 | 1432 | 6.15 | |||
| 9 | A' | 1264 | 1209 | 4.52 | |||
| 10 | A' | 1150 | 1100 | 1.76 | |||
| 11 | A' | 917 | 877 | 8.96 | |||
| 12 | A' | 475 | 455 | 5.27 | |||
| 13 | A" | 3169 | 3032 | 18.62 | |||
| 14 | A" | 1551 | 1484 | 4.02 | |||
| 15 | A" | 1169 | 1119 | 0.47 | |||
| 16 | A" | 1079 | 1032 | 24.63 | |||
| 17 | A" | 705 | 674 | 0.62 | |||
| 18 | A" | 217 | 207 | 9.44 |
| A | B | C |
|---|---|---|
| 1.71636 | 0.34020 | 0.30002 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.106 | -0.429 | 0.000 |
| N2 | 0.000 | 0.569 | 0.000 |
| C3 | 1.218 | 0.117 | 0.000 |
| H4 | -0.749 | -1.475 | 0.000 |
| H5 | -1.725 | -0.258 | 0.889 |
| H6 | -1.725 | -0.258 | -0.889 |
| H7 | 1.479 | -0.953 | 0.000 |
| H8 | 2.044 | 0.828 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4896 | 2.3875 | 1.1057 | 1.0963 | 1.0963 | 2.6373 | 3.3909 | N2 | 1.4896 | 1.2995 | 2.1773 | 2.1092 | 2.1092 | 2.1222 | 2.0599 | C3 | 2.3875 | 1.2995 | 2.5308 | 3.0970 | 3.0970 | 1.1014 | 1.0889 | H4 | 1.1057 | 2.1773 | 2.5308 | 1.7954 | 1.7954 | 2.2878 | 3.6194 | H5 | 1.0963 | 2.1092 | 3.0970 | 1.7954 | 1.7776 | 3.3962 | 4.0210 | H6 | 1.0963 | 2.1092 | 3.0970 | 1.7954 | 1.7776 | 3.3962 | 4.0210 | H7 | 2.6373 | 2.1222 | 1.1014 | 2.2878 | 3.3962 | 3.3962 | 1.8680 | H8 | 3.3909 | 2.0599 | 1.0889 | 3.6194 | 4.0210 | 4.0210 | 1.8680 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.577 | N2 | C1 | H4 | 113.218 | |
| N2 | C1 | H5 | 108.344 | N2 | C1 | H6 | 108.344 | |
| N2 | C3 | H7 | 124.036 | N2 | C3 | H8 | 118.927 | |
| H4 | C1 | H5 | 109.242 | H4 | C1 | H6 | 109.242 | |
| H5 | C1 | H6 | 108.338 | H7 | C3 | H8 | 117.037 |