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 | -132.374757 |
Energy at 298.15K | -132.377571 |
HF Energy | -131.829921 |
Nuclear repulsion energy | 63.355765 |
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' | 3405 | 3258 | 8.59 | |||
2 | A' | 3386 | 3241 | 2.39 | |||
3 | A' | 1785 | 1709 | 9.48 | |||
4 | A' | 1389 | 1329 | 13.58 | |||
5 | A' | 1100 | 1053 | 7.57 | |||
6 | A' | 916 | 877 | 27.21 | |||
7 | A' | 574 | 549 | 74.67 | |||
8 | A" | 3320 | 3177 | 17.15 | |||
9 | A" | 1175 | 1125 | 38.04 | |||
10 | A" | 1007 | 963 | 17.00 | |||
11 | A" | 771 | 737 | 4.64 | |||
12 | A" | 624 | 597 | 1.90 |
A | B | C |
---|---|---|
1.06237 | 0.81337 | 0.48282 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.036 | 0.895 | 0.000 |
C2 | -0.036 | -0.476 | 0.637 |
C3 | -0.036 | -0.476 | -0.637 |
H4 | 0.927 | 1.232 | 0.000 |
H5 | -0.120 | -0.895 | 1.619 |
H6 | -0.120 | -0.895 | -1.619 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5120 | 1.5120 | 1.0202 | 2.4148 | 2.4148 | C2 | 1.5120 | 1.2745 | 2.0615 | 1.0704 | 2.2961 | C3 | 1.5120 | 1.2745 | 2.0615 | 2.2961 | 1.0704 | H4 | 1.0202 | 2.0615 | 2.0615 | 2.8702 | 2.8702 | H5 | 2.4148 | 1.0704 | 2.2961 | 2.8702 | 3.2376 | H6 | 2.4148 | 2.2961 | 1.0704 | 2.8702 | 3.2376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.072 | N1 | C2 | H5 | 137.838 | |
N1 | C3 | C2 | 65.072 | N1 | C3 | H6 | 137.838 | |
C2 | N1 | C3 | 49.857 | C2 | N1 | H4 | 107.403 | |
C2 | C3 | H6 | 156.487 | C3 | N1 | H4 | 107.403 | |
C3 | C2 | H5 | 156.487 |