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 | -132.580338 |
Energy at 298.15K | |
HF Energy | -132.390494 |
Nuclear repulsion energy | 63.246079 |
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' | 3374 | 3374 | 1.87 | |||
2 | A' | 3362 | 3362 | 15.35 | |||
3 | A' | 1767 | 1767 | 9.10 | |||
4 | A' | 1378 | 1378 | 12.94 | |||
5 | A' | 1060 | 1060 | 2.74 | |||
6 | A' | 891 | 891 | 28.54 | |||
7 | A' | 569 | 569 | 80.45 | |||
8 | A" | 3315 | 3315 | 16.40 | |||
9 | A" | 1156 | 1156 | 39.49 | |||
10 | A" | 982 | 982 | 16.67 | |||
11 | A" | 768 | 768 | 6.39 | |||
12 | A" | 538 | 538 | 3.60 |
A | B | C |
---|---|---|
1.06495 | 0.80544 | 0.48074 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.036 | 0.900 | 0.000 |
C2 | -0.036 | -0.478 | 0.636 |
C3 | -0.036 | -0.478 | -0.636 |
H4 | 0.931 | 1.231 | 0.000 |
H5 | -0.125 | -0.898 | 1.616 |
H6 | -0.125 | -0.898 | -1.616 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5185 | 1.5185 | 1.0213 | 2.4196 | 2.4196 | C2 | 1.5185 | 1.2727 | 2.0640 | 1.0695 | 2.2929 | C3 | 1.5185 | 1.2727 | 2.0640 | 2.2929 | 1.0695 | H4 | 1.0213 | 2.0640 | 2.0640 | 2.8737 | 2.8737 | H5 | 2.4196 | 1.0695 | 2.2929 | 2.8737 | 3.2319 | H6 | 2.4196 | 2.2929 | 1.0695 | 2.8737 | 3.2319 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.223 | N1 | C2 | H5 | 137.762 | |
N1 | C3 | C2 | 65.223 | N1 | C3 | H6 | 137.762 | |
C2 | N1 | C3 | 49.554 | C2 | N1 | H4 | 107.083 | |
C2 | C3 | H6 | 156.335 | C3 | N1 | H4 | 107.083 | |
C3 | C2 | H5 | 156.335 |