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 | -438.161109 |
Energy at 298.15K | -438.164978 |
HF Energy | -437.757627 |
Nuclear repulsion energy | 56.297020 |
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' | 3167 | 3027 | 6.13 | |||
2 | A' | 3078 | 2942 | 21.69 | |||
3 | A' | 2727 | 2606 | 2.83 | |||
4 | A' | 1517 | 1450 | 6.52 | |||
5 | A' | 1384 | 1323 | 5.98 | |||
6 | A' | 1114 | 1065 | 9.79 | |||
7 | A' | 811 | 775 | 0.42 | |||
8 | A' | 731 | 699 | 1.49 | |||
9 | A" | 3169 | 3029 | 5.70 | |||
10 | A" | 1503 | 1436 | 4.03 | |||
11 | A" | 993 | 949 | 3.35 | |||
12 | A" | 233 | 223 | 10.44 |
A | B | C |
---|---|---|
3.44658 | 0.43014 | 0.41247 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.153 | 0.000 |
S2 | -0.048 | -0.665 | 0.000 |
H3 | 1.283 | -0.821 | 0.000 |
H4 | -1.093 | 1.456 | 0.000 |
H5 | 0.433 | 1.545 | 0.893 |
H6 | 0.433 | 1.545 | -0.893 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8188 | 2.3812 | 1.0879 | 1.0871 | 1.0871 | S2 | 1.8188 | 1.3399 | 2.3644 | 2.4320 | 2.4320 | H3 | 2.3812 | 1.3399 | 3.2907 | 2.6680 | 2.6680 | H4 | 1.0879 | 2.3644 | 3.2907 | 1.7704 | 1.7704 | H5 | 1.0871 | 2.4320 | 2.6680 | 1.7704 | 1.7854 | H6 | 1.0871 | 2.4320 | 2.6680 | 1.7704 | 1.7854 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.675 | S2 | C1 | H4 | 106.123 | |
S2 | C1 | H5 | 111.120 | S2 | C1 | H6 | 111.120 | |
H4 | C1 | H5 | 108.970 | H4 | C1 | H6 | 108.970 | |
H5 | C1 | H6 | 110.405 |