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 | -132.271433 |
Energy at 298.15K | -132.274164 |
HF Energy | -131.795863 |
Nuclear repulsion energy | 62.645990 |
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' | 3402 | 3402 | 3.01 | |||
2 | A' | 3396 | 3396 | 10.86 | |||
3 | A' | 1778 | 1778 | 10.01 | |||
4 | A' | 1370 | 1370 | 12.70 | |||
5 | A' | 1085 | 1085 | 5.77 | |||
6 | A' | 895 | 895 | 24.12 | |||
7 | A' | 536 | 536 | 78.30 | |||
8 | A" | 3343 | 3343 | 15.04 | |||
9 | A" | 1165 | 1165 | 37.63 | |||
10 | A" | 977 | 977 | 17.48 | |||
11 | A" | 708 | 708 | 3.89 | |||
12 | A" | 594 | 594 | 2.90 |
A | B | C |
---|---|---|
1.03627 | 0.79665 | 0.47209 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.036 | 0.906 | 0.000 |
C2 | -0.036 | -0.480 | 0.646 |
C3 | -0.036 | -0.480 | -0.646 |
H4 | 0.938 | 1.236 | 0.000 |
H5 | -0.129 | -0.908 | 1.635 |
H6 | -0.129 | -0.908 | -1.635 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5288 | 1.5288 | 1.0278 | 2.4435 | 2.4435 | C2 | 1.5288 | 1.2923 | 2.0755 | 1.0815 | 2.3228 | C3 | 1.5288 | 1.2923 | 2.0755 | 2.3228 | 1.0815 | H4 | 1.0278 | 2.0755 | 2.0755 | 2.8993 | 2.8993 | H5 | 2.4435 | 1.0815 | 2.3228 | 2.8993 | 3.2698 | H6 | 2.4435 | 2.3228 | 1.0815 | 2.8993 | 3.2698 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 64.997 | N1 | C2 | H5 | 138.174 | |
N1 | C3 | C2 | 64.997 | N1 | C3 | H6 | 138.174 | |
C2 | N1 | C3 | 50.006 | C2 | N1 | H4 | 106.919 | |
C2 | C3 | H6 | 156.097 | C3 | N1 | H4 | 106.919 | |
C3 | C2 | H5 | 156.097 |