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 | -438.022522 |
Energy at 298.15K | |
HF Energy | -437.729540 |
Nuclear repulsion energy | 56.260846 |
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' | 3235 | 3235 | 7.73 | |||
2 | A' | 3134 | 3134 | 26.18 | |||
3 | A' | 2808 | 2808 | 8.41 | |||
4 | A' | 1516 | 1516 | 6.52 | |||
5 | A' | 1397 | 1397 | 8.03 | |||
6 | A' | 1135 | 1135 | 13.35 | |||
7 | A' | 824 | 824 | 0.55 | |||
8 | A' | 751 | 751 | 1.83 | |||
9 | A" | 3233 | 3233 | 11.50 | |||
10 | A" | 1503 | 1503 | 4.01 | |||
11 | A" | 1000 | 1000 | 4.43 | |||
12 | A" | 263 | 263 | 15.50 |
A | B | C |
---|---|---|
3.41632 | 0.43115 | 0.41340 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.150 | 0.000 |
S2 | -0.048 | -0.665 | 0.000 |
H3 | 1.283 | -0.824 | 0.000 |
H4 | -1.101 | 1.461 | 0.000 |
H5 | 0.435 | 1.554 | 0.899 |
H6 | 0.435 | 1.554 | -0.899 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8152 | 2.3803 | 1.0979 | 1.0973 | 1.0973 | S2 | 1.8152 | 1.3403 | 2.3729 | 2.4428 | 2.4428 | H3 | 2.3803 | 1.3403 | 3.3019 | 2.6799 | 2.6799 | H4 | 1.0979 | 2.3729 | 3.3019 | 1.7814 | 1.7814 | H5 | 1.0973 | 2.4428 | 2.6799 | 1.7814 | 1.7972 | H6 | 1.0973 | 2.4428 | 2.6799 | 1.7814 | 1.7972 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.781 | S2 | C1 | H4 | 106.477 | |
S2 | C1 | H5 | 111.633 | S2 | C1 | H6 | 111.633 | |
H4 | C1 | H5 | 108.491 | H4 | C1 | H6 | 108.491 | |
H5 | C1 | H6 | 109.961 |