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 | -438.053560 |
Energy at 298.15K | |
HF Energy | -437.729201 |
Nuclear repulsion energy | 56.037052 |
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' | 3177 | 3177 | 8.71 | |||
2 | A' | 3078 | 3078 | 27.14 | |||
3 | A' | 2746 | 2746 | 10.53 | |||
4 | A' | 1490 | 1490 | 6.05 | |||
5 | A' | 1370 | 1370 | 8.69 | |||
6 | A' | 1112 | 1112 | 12.58 | |||
7 | A' | 808 | 808 | 0.55 | |||
8 | A' | 733 | 733 | 1.62 | |||
9 | A" | 3175 | 3175 | 12.68 | |||
10 | A" | 1477 | 1477 | 3.57 | |||
11 | A" | 981 | 981 | 4.21 | |||
12 | A" | 258 | 258 | 14.60 |
A | B | C |
---|---|---|
3.38382 | 0.42794 | 0.41026 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.154 | 0.000 |
S2 | -0.048 | -0.668 | 0.000 |
H3 | 1.290 | -0.819 | 0.000 |
H4 | -1.106 | 1.467 | 0.000 |
H5 | 0.437 | 1.560 | 0.903 |
H6 | 0.437 | 1.560 | -0.903 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8221 | 2.3837 | 1.1029 | 1.1022 | 1.1022 | S2 | 1.8221 | 1.3463 | 2.3827 | 2.4528 | 2.4528 | H3 | 2.3837 | 1.3463 | 3.3110 | 2.6838 | 2.6838 | H4 | 1.1029 | 2.3827 | 3.3110 | 1.7895 | 1.7895 | H5 | 1.1022 | 2.4528 | 2.6838 | 1.7895 | 1.8051 | H6 | 1.1022 | 2.4528 | 2.6838 | 1.7895 | 1.8051 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.427 | S2 | C1 | H4 | 106.486 | |
S2 | C1 | H5 | 111.638 | S2 | C1 | H6 | 111.638 | |
H4 | C1 | H5 | 108.494 | H4 | C1 | H6 | 108.494 | |
H5 | C1 | H6 | 109.937 |