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 | -492.059233 |
Energy at 298.15K | -492.062908 |
HF Energy | -491.575778 |
Nuclear repulsion energy | 93.131394 |
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' | 3441 | 3327 | ||||
2 | A' | 3071 | 2970 | ||||
3 | A' | 2731 | 2640 | ||||
4 | A' | 1624 | 1570 | ||||
5 | A' | 1372 | 1326 | ||||
6 | A' | 1204 | 1164 | ||||
7 | A' | 926 | 896 | ||||
8 | A' | 712 | 688 | ||||
9 | A' | 419 | 405 | ||||
10 | A" | 1045 | 1011 | ||||
11 | A" | 723 | 699 | ||||
12 | A" | 382 | 370 |
A | B | C |
---|---|---|
1.86248 | 0.19849 | 0.17938 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.261 | 1.044 | 0.000 |
C2 | 0.000 | 0.782 | 0.000 |
S3 | -0.625 | -0.885 | 0.000 |
H4 | 1.376 | 2.070 | 0.000 |
H5 | -0.823 | 1.525 | 0.000 |
H6 | 0.612 | -1.435 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2884 | 2.6974 | 1.0326 | 2.1392 | 2.5624 | C2 | 1.2884 | 1.7796 | 1.8850 | 1.1089 | 2.2999 | S3 | 2.6974 | 1.7796 | 3.5683 | 2.4179 | 1.3539 | H4 | 1.0326 | 1.8850 | 3.5683 | 2.2655 | 3.5873 | H5 | 2.1392 | 1.1089 | 2.4179 | 2.2655 | 3.2898 | H6 | 2.5624 | 2.2999 | 1.3539 | 3.5873 | 3.2898 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.280 | N1 | C2 | H5 | 126.175 | |
C2 | N1 | H4 | 108.110 | C2 | S3 | H6 | 93.443 | |
S3 | C2 | H5 | 111.546 |