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 | -132.252551 |
Energy at 298.15K | -132.255161 |
HF Energy | -131.870564 |
Nuclear repulsion energy | 59.573625 |
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' | 3576 | 3303 | 13.97 | |||
2 | A' | 3286 | 3035 | 7.16 | |||
3 | A' | 2206 | 2038 | 333.61 | |||
4 | A' | 1520 | 1404 | 1.48 | |||
5 | A' | 1214 | 1121 | 35.82 | |||
6 | A' | 1100 | 1016 | 201.43 | |||
7 | A' | 784 | 724 | 102.12 | |||
8 | A' | 474 | 437 | 22.18 | |||
9 | A" | 3378 | 3120 | 0.04 | |||
10 | A" | 1060 | 979 | 0.65 | |||
11 | A" | 961 | 887 | 63.36 | |||
12 | A" | 427 | 394 | 0.00 |
A | B | C |
---|---|---|
6.74338 | 0.32303 | 0.31701 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.064 | -1.249 | 0.000 |
C2 | 0.000 | 0.058 | 0.000 |
N3 | -0.044 | 1.285 | 0.000 |
H4 | -0.086 | -1.795 | 0.931 |
H5 | -0.086 | -1.795 | -0.931 |
H6 | 0.865 | 1.741 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3088 | 2.5342 | 1.0790 | 1.0790 | 3.1310 | C2 | 1.3088 | 1.2276 | 2.0753 | 2.0753 | 1.8921 | N3 | 2.5342 | 1.2276 | 3.2176 | 3.2176 | 1.0177 | H4 | 1.0790 | 2.0753 | 3.2176 | 1.8612 | 3.7777 | H5 | 1.0790 | 2.0753 | 3.2176 | 1.8612 | 3.7777 | H6 | 3.1310 | 1.8921 | 1.0177 | 3.7777 | 3.7777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 175.128 | C2 | C1 | H4 | 120.408 | |
C2 | C1 | H5 | 120.408 | C2 | N3 | H6 | 114.532 | |
H4 | C1 | H5 | 119.182 |