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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.728828 |
Energy at 298.15K | |
HF Energy | -835.257996 |
Nuclear repulsion energy | 147.125510 |
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 | 3173 | 3068 | ||||
2 | A | 3160 | 3055 | ||||
3 | A | 3055 | 2954 | ||||
4 | A | 2686 | 2597 | ||||
5 | A | 1472 | 1424 | ||||
6 | A | 1453 | 1404 | ||||
7 | A | 1341 | 1297 | ||||
8 | A | 972 | 940 | ||||
9 | A | 968 | 936 | ||||
10 | A | 879 | 850 | ||||
11 | A | 711 | 687 | ||||
12 | A | 500 | 484 | ||||
13 | A | 306 | 296 | ||||
14 | A | 240 | 232 | ||||
15 | A | 176 | 170 |
A | B | C |
---|---|---|
0.53480 | 0.14398 | 0.11888 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.636 | 0.712 | -0.006 |
S2 | -0.496 | -0.722 | 0.014 |
S3 | 1.366 | 0.243 | -0.088 |
H4 | 1.547 | 0.435 | 1.244 |
H5 | -1.476 | 1.325 | -0.909 |
H6 | -2.659 | 0.292 | -0.022 |
H7 | -1.510 | 1.330 | 0.900 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8311 | 3.0388 | 3.4305 | 1.1031 | 1.1060 | 1.1038 | S2 | 1.8311 | 2.1000 | 2.6507 | 2.4496 | 2.3883 | 2.4540 | S3 | 3.0388 | 2.1000 | 1.3571 | 3.1496 | 4.0252 | 3.2288 | H4 | 3.4305 | 2.6507 | 1.3571 | 3.8164 | 4.3946 | 3.2040 | H5 | 1.1031 | 2.4496 | 3.1496 | 3.8164 | 1.8032 | 1.8088 | H6 | 1.1060 | 2.3883 | 4.0252 | 4.3946 | 1.8032 | 1.8022 | H7 | 1.1038 | 2.4540 | 3.2288 | 3.2040 | 1.8088 | 1.8022 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.029 | S2 | C1 | H5 | 110.742 | |
S2 | C1 | H6 | 106.166 | S2 | C1 | H7 | 111.029 | |
S2 | S3 | H4 | 97.814 | H5 | C1 | H6 | 109.432 | |
H5 | C1 | H7 | 110.094 | H6 | C1 | H7 | 109.286 |