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 | -438.526733 |
Energy at 298.15K | |
HF Energy | -438.414438 |
Nuclear repulsion energy | 56.125993 |
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' | 3178 | 3178 | 6.67 | |||
2 | A' | 3077 | 3077 | 26.09 | |||
3 | A' | 2727 | 2727 | 7.03 | |||
4 | A' | 1479 | 1479 | 7.15 | |||
5 | A' | 1354 | 1354 | 8.53 | |||
6 | A' | 1104 | 1104 | 13.16 | |||
7 | A' | 804 | 804 | 0.35 | |||
8 | A' | 720 | 720 | 2.10 | |||
9 | A" | 3175 | 3175 | 10.12 | |||
10 | A" | 1467 | 1467 | 4.36 | |||
11 | A" | 973 | 973 | 5.38 | |||
12 | A" | 261 | 261 | 15.40 |
A | B | C |
---|---|---|
3.39927 | 0.42912 | 0.41140 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.153 | 0.000 |
S2 | -0.048 | -0.667 | 0.000 |
H3 | 1.290 | -0.826 | 0.000 |
H4 | -1.103 | 1.459 | 0.000 |
H5 | 0.433 | 1.558 | 0.900 |
H6 | 0.433 | 1.558 | -0.900 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8201 | 2.3886 | 1.0987 | 1.0981 | 1.0981 | S2 | 1.8201 | 1.3468 | 2.3737 | 2.4479 | 2.4479 | H3 | 2.3886 | 1.3468 | 3.3086 | 2.6883 | 2.6883 | H4 | 1.0987 | 2.3737 | 3.3086 | 1.7832 | 1.7832 | H5 | 1.0981 | 2.4479 | 2.6883 | 1.7832 | 1.8005 | H6 | 1.0981 | 2.4479 | 2.6883 | 1.7832 | 1.8005 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.780 | S2 | C1 | H4 | 106.184 | |
S2 | C1 | H5 | 111.637 | S2 | C1 | H6 | 111.637 | |
H4 | C1 | H5 | 108.538 | H4 | C1 | H6 | 108.538 | |
H5 | C1 | H6 | 110.138 |