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 | -132.296069 |
Energy at 298.15K | -132.298748 |
HF Energy | -131.799756 |
Nuclear repulsion energy | 62.955532 |
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' | 3396 | 3216 | 19.68 | |||
2 | A' | 3386 | 3207 | 1.00 | |||
3 | A' | 1737 | 1645 | 4.83 | |||
4 | A' | 1402 | 1327 | 16.46 | |||
5 | A' | 1090 | 1032 | 0.67 | |||
6 | A' | 900 | 853 | 28.51 | |||
7 | A' | 528 | 500 | 90.02 | |||
8 | A" | 3327 | 3151 | 11.84 | |||
9 | A" | 1180 | 1118 | 42.93 | |||
10 | A" | 965 | 914 | 14.01 | |||
11 | A" | 707 | 670 | 7.85 | |||
12 | A" | 538 | 510 | 4.92 |
A | B | C |
---|---|---|
1.04612 | 0.80458 | 0.47703 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.032 | 0.901 | 0.000 |
C2 | -0.032 | -0.479 | 0.643 |
C3 | -0.032 | -0.479 | -0.643 |
H4 | 0.938 | 1.227 | 0.000 |
H5 | -0.162 | -0.895 | 1.626 |
H6 | -0.162 | -0.895 | -1.626 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5219 | 1.5219 | 1.0232 | 2.4255 | 2.4255 | C2 | 1.5219 | 1.2861 | 2.0645 | 1.0749 | 2.3102 | C3 | 1.5219 | 1.2861 | 2.0645 | 2.3102 | 1.0749 | H4 | 1.0232 | 2.0645 | 2.0645 | 2.8901 | 2.8901 | H5 | 2.4255 | 1.0749 | 2.3102 | 2.8901 | 3.2512 | H6 | 2.4255 | 2.3102 | 1.0749 | 2.8901 | 3.2512 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.007 | N1 | C2 | H5 | 137.472 | |
N1 | C3 | C2 | 65.007 | N1 | C3 | H6 | 137.472 | |
C2 | N1 | C3 | 49.987 | C2 | N1 | H4 | 106.778 | |
C2 | C3 | H6 | 156.078 | C3 | N1 | H4 | 106.778 | |
C3 | C2 | H5 | 156.078 |