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 | -438.042800 |
Energy at 298.15K | -438.046690 |
HF Energy | -437.725177 |
Nuclear repulsion energy | 55.908509 |
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' | 3210 | 3043 | 7.33 | |||
2 | A' | 3107 | 2946 | 24.33 | |||
3 | A' | 2761 | 2618 | 9.97 | |||
4 | A' | 1494 | 1416 | 6.18 | |||
5 | A' | 1370 | 1299 | 8.59 | |||
6 | A' | 1109 | 1051 | 12.26 | |||
7 | A' | 808 | 766 | 0.69 | |||
8 | A' | 735 | 696 | 1.77 | |||
9 | A" | 3208 | 3041 | 11.04 | |||
10 | A" | 1481 | 1404 | 3.84 | |||
11 | A" | 983 | 932 | 4.36 | |||
12 | A" | 254 | 241 | 15.53 |
A | B | C |
---|---|---|
3.38186 | 0.42521 | 0.40766 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.159 | 0.000 |
S2 | -0.048 | -0.670 | 0.000 |
H3 | 1.293 | -0.820 | 0.000 |
H4 | -1.104 | 1.469 | 0.000 |
H5 | 0.437 | 1.561 | 0.902 |
H6 | 0.437 | 1.561 | -0.902 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8296 | 2.3911 | 1.1006 | 1.1001 | 1.1001 | S2 | 1.8296 | 1.3495 | 2.3861 | 2.4556 | 2.4556 | H3 | 2.3911 | 1.3495 | 3.3150 | 2.6870 | 2.6870 | H4 | 1.1006 | 2.3861 | 3.3150 | 1.7878 | 1.7878 | H5 | 1.1001 | 2.4556 | 2.6870 | 1.7878 | 1.8035 | H6 | 1.1001 | 2.4556 | 2.6870 | 1.7878 | 1.8035 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.381 | S2 | C1 | H4 | 106.362 | |
S2 | C1 | H5 | 111.452 | S2 | C1 | H6 | 111.452 | |
H4 | C1 | H5 | 108.658 | H4 | C1 | H6 | 108.658 | |
H5 | C1 | H6 | 110.115 |