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 | -438.259660 |
Energy at 298.15K | -438.263567 |
HF Energy | -437.726140 |
Nuclear repulsion energy | 55.996495 |
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' | 3216 | 3216 | 7.22 | |||
2 | A' | 3112 | 3112 | 24.26 | |||
3 | A' | 2770 | 2770 | 9.61 | |||
4 | A' | 1496 | 1496 | 6.28 | |||
5 | A' | 1372 | 1372 | 8.31 | |||
6 | A' | 1111 | 1111 | 12.40 | |||
7 | A' | 810 | 810 | 0.65 | |||
8 | A' | 738 | 738 | 1.70 | |||
9 | A" | 3213 | 3213 | 10.87 | |||
10 | A" | 1483 | 1483 | 3.90 | |||
11 | A" | 984 | 984 | 4.43 | |||
12 | A" | 256 | 256 | 15.43 |
A | B | C |
---|---|---|
3.39012 | 0.42671 | 0.40909 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.157 | 0.000 |
S2 | -0.048 | -0.669 | 0.000 |
H3 | 1.291 | -0.820 | 0.000 |
H4 | -1.103 | 1.467 | 0.000 |
H5 | 0.436 | 1.560 | 0.901 |
H6 | 0.436 | 1.560 | -0.901 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8260 | 2.3880 | 1.0997 | 1.0991 | 1.0991 | S2 | 1.8260 | 1.3478 | 2.3824 | 2.4523 | 2.4523 | H3 | 2.3880 | 1.3478 | 3.3112 | 2.6846 | 2.6846 | H4 | 1.0997 | 2.3824 | 3.3112 | 1.7858 | 1.7858 | H5 | 1.0991 | 2.4523 | 2.6846 | 1.7858 | 1.8016 | H6 | 1.0991 | 2.4523 | 2.6846 | 1.7858 | 1.8016 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.436 | S2 | C1 | H4 | 106.375 | |
S2 | C1 | H5 | 111.502 | S2 | C1 | H6 | 111.502 | |
H4 | C1 | H5 | 108.615 | H4 | C1 | H6 | 108.615 | |
H5 | C1 | H6 | 110.086 |