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 | -437.823650 |
Energy at 298.15K | -437.827454 |
HF Energy | -437.646123 |
Nuclear repulsion energy | 54.349282 |
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' | 3176 | 3048 | 8.99 | |||
2 | A' | 3073 | 2948 | 21.41 | |||
3 | A' | 2444 | 2345 | 58.97 | |||
4 | A' | 1533 | 1471 | 8.07 | |||
5 | A' | 1420 | 1363 | 6.92 | |||
6 | A' | 1099 | 1055 | 22.69 | |||
7 | A' | 782 | 750 | 3.97 | |||
8 | A' | 659 | 632 | 1.82 | |||
9 | A" | 3172 | 3044 | 13.22 | |||
10 | A" | 1524 | 1462 | 7.74 | |||
11 | A" | 1003 | 962 | 5.71 | |||
12 | A" | 224 | 214 | 22.27 |
A | B | C |
---|---|---|
3.31348 | 0.39557 | 0.37948 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.050 | 1.213 | 0.000 |
S2 | -0.050 | -0.695 | 0.000 |
H3 | 1.326 | -0.859 | 0.000 |
H4 | -1.105 | 1.511 | 0.000 |
H5 | 0.442 | 1.594 | 0.902 |
H6 | 0.442 | 1.594 | -0.902 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.9074 | 2.4867 | 1.0961 | 1.0959 | 1.0959 | S2 | 1.9074 | 1.3855 | 2.4453 | 2.5084 | 2.5084 | H3 | 2.4867 | 1.3855 | 3.3949 | 2.7585 | 2.7585 | H4 | 1.0961 | 2.4453 | 3.3949 | 1.7924 | 1.7924 | H5 | 1.0959 | 2.5084 | 2.7585 | 1.7924 | 1.8042 | H6 | 1.0959 | 2.5084 | 2.7585 | 1.7924 | 1.8042 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.802 | S2 | C1 | H4 | 105.815 | |
S2 | C1 | H5 | 110.340 | S2 | C1 | H6 | 110.340 | |
H4 | C1 | H5 | 109.708 | H4 | C1 | H6 | 109.708 | |
H5 | C1 | H6 | 110.809 |