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 | -438.079424 |
Energy at 298.15K | -438.083246 |
HF Energy | -437.729520 |
Nuclear repulsion energy | 55.560918 |
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' | 3141 | 3141 | ||||
2 | A' | 3045 | 3045 | ||||
3 | A' | 2683 | 2683 | ||||
4 | A' | 1465 | 1465 | ||||
5 | A' | 1338 | 1338 | ||||
6 | A' | 1083 | 1083 | ||||
7 | A' | 788 | 788 | ||||
8 | A' | 701 | 701 | ||||
9 | A" | 3142 | 3142 | ||||
10 | A" | 1454 | 1454 | ||||
11 | A" | 963 | 963 | ||||
12 | A" | 225 | 225 |
A | B | C |
---|---|---|
3.35442 | 0.41894 | 0.40177 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.049 | 1.170 | 0.000 |
S2 | -0.049 | -0.675 | 0.000 |
H3 | 1.299 | -0.829 | 0.000 |
H4 | -1.108 | 1.476 | 0.000 |
H5 | 0.438 | 1.566 | 0.906 |
H6 | 0.438 | 1.566 | -0.906 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8456 | 2.4110 | 1.1027 | 1.1015 | 1.1015 | S2 | 1.8456 | 1.3563 | 2.3981 | 2.4657 | 2.4657 | H3 | 2.4110 | 1.3563 | 3.3327 | 2.7013 | 2.7013 | H4 | 1.1027 | 2.3981 | 3.3327 | 1.7940 | 1.7940 | H5 | 1.1015 | 2.4657 | 2.7013 | 1.7940 | 1.8111 | H6 | 1.1015 | 2.4657 | 2.7013 | 1.7940 | 1.8111 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.508 | S2 | C1 | H4 | 106.101 | |
S2 | C1 | H5 | 111.050 | S2 | C1 | H6 | 111.050 | |
H4 | C1 | H5 | 108.957 | H4 | C1 | H6 | 108.957 | |
H5 | C1 | H6 | 110.585 |