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 | -132.413331 |
Energy at 298.15K | -132.416128 |
HF Energy | -131.827659 |
Nuclear repulsion energy | 63.520593 |
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' | 3408 | 3231 | 2.05 | |||
2 | A' | 3399 | 3223 | 14.69 | |||
3 | A' | 1791 | 1698 | 7.38 | |||
4 | A' | 1399 | 1327 | 15.80 | |||
5 | A' | 1106 | 1049 | 4.88 | |||
6 | A' | 921 | 873 | 25.97 | |||
7 | A' | 571 | 541 | 73.58 | |||
8 | A" | 3333 | 3160 | 15.60 | |||
9 | A" | 1182 | 1120 | 38.48 | |||
10 | A" | 1010 | 958 | 16.56 | |||
11 | A" | 751 | 712 | 3.91 | |||
12 | A" | 606 | 574 | 3.92 |
A | B | C |
---|---|---|
1.06747 | 0.81766 | 0.48545 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.037 | 0.894 | 0.000 |
C2 | -0.037 | -0.475 | 0.636 |
C3 | -0.037 | -0.475 | -0.636 |
H4 | 0.928 | 1.222 | 0.000 |
H5 | -0.117 | -0.891 | 1.613 |
H6 | -0.117 | -0.891 | -1.613 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5087 | 1.5087 | 1.0185 | 2.4072 | 2.4072 | C2 | 1.5087 | 1.2719 | 2.0520 | 1.0654 | 2.2887 | C3 | 1.5087 | 1.2719 | 2.0520 | 2.2887 | 1.0654 | H4 | 1.0185 | 2.0520 | 2.0520 | 2.8561 | 2.8561 | H5 | 2.4072 | 1.0654 | 2.2887 | 2.8561 | 3.2262 | H6 | 2.4072 | 2.2887 | 1.0654 | 2.8561 | 3.2262 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.070 | N1 | C2 | H5 | 137.851 | |
N1 | C3 | C2 | 65.070 | N1 | C3 | H6 | 137.851 | |
C2 | N1 | C3 | 49.861 | C2 | N1 | H4 | 106.978 | |
C2 | C3 | H6 | 156.519 | C3 | N1 | H4 | 106.978 | |
C3 | C2 | H5 | 156.519 |