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 | -132.518754 |
Energy at 298.15K | -132.521495 |
HF Energy | -132.346830 |
Nuclear repulsion energy | 63.171035 |
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' | 3400 | 3400 | 1.35 | |||
2 | A' | 3354 | 3354 | 23.64 | |||
3 | A' | 1779 | 1779 | 5.36 | |||
4 | A' | 1396 | 1396 | 13.32 | |||
5 | A' | 1076 | 1076 | 1.62 | |||
6 | A' | 904 | 904 | 21.87 | |||
7 | A' | 585 | 585 | 62.34 | |||
8 | A" | 3338 | 3338 | 14.10 | |||
9 | A" | 1167 | 1167 | 37.63 | |||
10 | A" | 971 | 971 | 16.35 | |||
11 | A" | 737 | 737 | 3.88 | |||
12 | A" | 552 | 552 | 1.85 |
A | B | C |
---|---|---|
1.05998 | 0.80525 | 0.47991 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.038 | 0.901 | 0.000 |
C2 | -0.038 | -0.479 | 0.637 |
C3 | -0.038 | -0.479 | -0.637 |
H4 | 0.935 | 1.225 | 0.000 |
H5 | -0.109 | -0.895 | 1.621 |
H6 | -0.109 | -0.895 | -1.621 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5199 | 1.5199 | 1.0250 | 2.4206 | 2.4206 | C2 | 1.5199 | 1.2747 | 2.0623 | 1.0707 | 2.2978 | C3 | 1.5199 | 1.2747 | 2.0623 | 2.2978 | 1.0707 | H4 | 1.0250 | 2.0623 | 2.0623 | 2.8653 | 2.8653 | H5 | 2.4206 | 1.0707 | 2.2978 | 2.8653 | 3.2426 | H6 | 2.4206 | 2.2978 | 1.0707 | 2.8653 | 3.2426 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.207 | N1 | C2 | H5 | 137.581 | |
N1 | C3 | C2 | 65.207 | N1 | C3 | H6 | 137.581 | |
C2 | N1 | C3 | 49.586 | C2 | N1 | H4 | 106.640 | |
C2 | C3 | H6 | 156.772 | C3 | N1 | H4 | 106.640 | |
C3 | C2 | H5 | 156.772 |