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 | -132.293175 |
Energy at 298.15K | -132.295915 |
HF Energy | -131.792296 |
Nuclear repulsion energy | 63.044201 |
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' | 3424 | 3234 | 2.12 | |||
2 | A' | 3404 | 3215 | 11.87 | |||
3 | A' | 1750 | 1653 | 4.58 | |||
4 | A' | 1396 | 1319 | 14.77 | |||
5 | A' | 1084 | 1023 | 1.19 | |||
6 | A' | 908 | 858 | 23.13 | |||
7 | A' | 568 | 537 | 63.79 | |||
8 | A" | 3364 | 3177 | 19.71 | |||
9 | A" | 1165 | 1100 | 37.46 | |||
10 | A" | 969 | 915 | 15.64 | |||
11 | A" | 726 | 686 | 3.83 | |||
12 | A" | 573 | 541 | 1.00 |
A | B | C |
---|---|---|
1.05014 | 0.80575 | 0.47829 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.037 | 0.902 | 0.000 |
C2 | -0.037 | -0.479 | 0.641 |
C3 | -0.037 | -0.479 | -0.641 |
H4 | 0.939 | 1.214 | 0.000 |
H5 | -0.116 | -0.891 | 1.626 |
H6 | -0.116 | -0.891 | -1.626 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5219 | 1.5219 | 1.0250 | 2.4220 | 2.4220 | C2 | 1.5219 | 1.2817 | 2.0567 | 1.0713 | 2.3058 | C3 | 1.5219 | 1.2817 | 2.0567 | 2.3058 | 1.0713 | H4 | 1.0250 | 2.0567 | 2.0567 | 2.8621 | 2.8621 | H5 | 2.4220 | 1.0713 | 2.3058 | 2.8621 | 3.2527 | H6 | 2.4220 | 2.3058 | 1.0713 | 2.8621 | 3.2527 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.097 | N1 | C2 | H5 | 137.453 | |
N1 | C3 | C2 | 65.097 | N1 | C3 | H6 | 137.453 | |
C2 | N1 | C3 | 49.806 | C2 | N1 | H4 | 106.065 | |
C2 | C3 | H6 | 156.916 | C3 | N1 | H4 | 106.065 | |
C3 | C2 | H5 | 156.916 |