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 | -132.311718 |
Energy at 298.15K | -132.314480 |
HF Energy | -131.800763 |
Nuclear repulsion energy | 63.184169 |
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' | 3423 | 3423 | 23.56 | |||
2 | A' | 3397 | 3397 | 1.15 | |||
3 | A' | 1791 | 1791 | 5.21 | |||
4 | A' | 1418 | 1418 | 17.77 | |||
5 | A' | 1122 | 1122 | 2.50 | |||
6 | A' | 918 | 918 | 26.57 | |||
7 | A' | 546 | 546 | 92.35 | |||
8 | A" | 3337 | 3337 | 10.88 | |||
9 | A" | 1207 | 1207 | 43.19 | |||
10 | A" | 983 | 983 | 14.53 | |||
11 | A" | 723 | 723 | 5.91 | |||
12 | A" | 613 | 613 | 6.51 |
A | B | C |
---|---|---|
1.05477 | 0.81024 | 0.48037 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.033 | 0.897 | 0.000 |
C2 | -0.033 | -0.477 | 0.640 |
C3 | -0.033 | -0.477 | -0.640 |
H4 | 0.931 | 1.232 | 0.000 |
H5 | -0.149 | -0.896 | 1.622 |
H6 | -0.149 | -0.896 | -1.622 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5153 | 1.5153 | 1.0205 | 2.4204 | 2.4204 | C2 | 1.5153 | 1.2801 | 2.0636 | 1.0739 | 2.3035 | C3 | 1.5153 | 1.2801 | 2.0636 | 2.3035 | 1.0739 | H4 | 1.0205 | 2.0636 | 2.0636 | 2.8853 | 2.8853 | H5 | 2.4204 | 1.0739 | 2.3035 | 2.8853 | 3.2439 | H6 | 2.4204 | 2.3035 | 1.0739 | 2.8853 | 3.2439 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.014 | N1 | C2 | H5 | 137.740 | |
N1 | C3 | C2 | 65.014 | N1 | C3 | H6 | 137.740 | |
C2 | N1 | C3 | 49.972 | C2 | N1 | H4 | 107.326 | |
C2 | C3 | H6 | 156.106 | C3 | N1 | H4 | 107.326 | |
C3 | C2 | H5 | 156.106 |