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 | -438.177813 |
Energy at 298.15K | -438.181658 |
HF Energy | -437.757467 |
Nuclear repulsion energy | 56.148080 |
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' | 3147 | 3043 | ||||
2 | A' | 3057 | 2955 | ||||
3 | A' | 2703 | 2613 | ||||
4 | A' | 1502 | 1452 | ||||
5 | A' | 1365 | 1319 | ||||
6 | A' | 1099 | 1063 | ||||
7 | A' | 800 | 773 | ||||
8 | A' | 716 | 692 | ||||
9 | A" | 3150 | 3045 | ||||
10 | A" | 1488 | 1439 | ||||
11 | A" | 980 | 947 | ||||
12 | A" | 228 | 220 |
A | B | C |
---|---|---|
3.43017 | 0.42762 | 0.41007 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.159 | 0.000 |
S2 | -0.048 | -0.668 | 0.000 |
H3 | 1.285 | -0.823 | 0.000 |
H4 | -1.095 | 1.461 | 0.000 |
H5 | 0.434 | 1.549 | 0.895 |
H6 | 0.434 | 1.549 | -0.895 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8272 | 2.3889 | 1.0898 | 1.0886 | 1.0886 | S2 | 1.8272 | 1.3422 | 2.3725 | 2.4386 | 2.4386 | H3 | 2.3889 | 1.3422 | 3.2990 | 2.6740 | 2.6740 | H4 | 1.0898 | 2.3725 | 3.2990 | 1.7741 | 1.7741 | H5 | 1.0886 | 2.4386 | 2.6740 | 1.7741 | 1.7897 | H6 | 1.0886 | 2.4386 | 2.6740 | 1.7741 | 1.7897 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.634 | S2 | C1 | H4 | 106.074 | |
S2 | C1 | H5 | 110.967 | S2 | C1 | H6 | 110.967 | |
H4 | C1 | H5 | 109.060 | H4 | C1 | H6 | 109.060 | |
H5 | C1 | H6 | 110.580 |