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 | -438.004693 |
Energy at 298.15K | -438.008611 |
HF Energy | -437.729731 |
Nuclear repulsion energy | 56.338178 |
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' | 3209 | 2970 | 10.07 | |||
2 | A' | 3121 | 2888 | 29.88 | |||
3 | A' | 2694 | 2493 | 16.38 | |||
4 | A' | 1544 | 1429 | 8.80 | |||
5 | A' | 1447 | 1339 | 7.36 | |||
6 | A' | 1154 | 1068 | 24.02 | |||
7 | A' | 833 | 770 | 1.60 | |||
8 | A' | 753 | 697 | 1.97 | |||
9 | A" | 3209 | 2969 | 12.64 | |||
10 | A" | 1533 | 1418 | 5.61 | |||
11 | A" | 1031 | 954 | 11.60 | |||
12 | A" | 252 | 234 | 18.77 |
A | B | C |
---|---|---|
3.45217 | 0.43122 | 0.41342 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.151 | 0.000 |
S2 | -0.048 | -0.665 | 0.000 |
H3 | 1.285 | -0.825 | 0.000 |
H4 | -1.090 | 1.464 | 0.000 |
H5 | 0.431 | 1.550 | 0.891 |
H6 | 0.431 | 1.550 | -0.891 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8164 | 2.3841 | 1.0882 | 1.0875 | 1.0875 | S2 | 1.8164 | 1.3427 | 2.3704 | 2.4358 | 2.4358 | H3 | 2.3841 | 1.3427 | 3.2988 | 2.6772 | 2.6772 | H4 | 1.0882 | 2.3704 | 3.2988 | 1.7653 | 1.7653 | H5 | 1.0875 | 2.4358 | 2.6772 | 1.7653 | 1.7816 | H6 | 1.0875 | 2.4358 | 2.6772 | 1.7653 | 1.7816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.845 | S2 | C1 | H4 | 106.685 | |
S2 | C1 | H5 | 111.546 | S2 | C1 | H6 | 111.546 | |
H4 | C1 | H5 | 108.458 | H4 | C1 | H6 | 108.458 | |
H5 | C1 | H6 | 109.998 |