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 | C3V | 2A' |
hartrees | |
---|---|
Energy at 0K | -437.922538 |
Energy at 298.15K | -437.925230 |
HF Energy | -437.815188 |
Nuclear repulsion energy | 48.426969 |
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 | 3140 | 3012 | 2.00 | |||
2 | A | 3118 | 2992 | 14.10 | |||
3 | A | 3042 | 2918 | 6.60 | |||
4 | A | 1487 | 1427 | 12.54 | |||
5 | A | 1396 | 1340 | 8.95 | |||
6 | A | 1344 | 1290 | 3.20 | |||
7 | A | 874 | 838 | 0.82 | |||
8 | A | 721 | 692 | 0.51 | |||
9 | A | 584 | 561 | 36.47 |
A | B | C |
---|---|---|
5.32037 | 0.44535 | 0.44458 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.110 | 0.000 | -0.007 |
S2 | -0.693 | 0.000 | -0.002 |
H3 | 1.426 | -0.001 | 1.037 |
H4 | 1.502 | -0.895 | -0.483 |
H5 | 1.502 | 0.895 | -0.482 |
C1 | S2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.8036 | 1.0910 | 1.0866 | 1.0866 | S2 | 1.8036 | 2.3598 | 2.4189 | 2.4191 | H3 | 1.0910 | 2.3598 | 1.7656 | 1.7656 | H4 | 1.0866 | 2.4189 | 1.7656 | 1.7901 | H5 | 1.0866 | 2.4191 | 1.7656 | 1.7901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | H3 | 106.621 | S2 | C1 | H4 | 111.198 | |
S2 | C1 | H5 | 111.216 | H3 | C1 | H4 | 108.350 | |
H3 | C1 | H5 | 108.355 | H4 | C1 | H5 | 110.921 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.259 | |||
2 | S | -0.091 | |||
3 | H | 0.115 | |||
4 | H | 0.118 | |||
5 | H | 0.118 |
x | y | z | |
---|---|---|---|
x | 5.677 | 0.000 | 0.013 |
y | 0.000 | 3.593 | 0.000 |
z | 0.013 | 0.000 | 3.491 |
<r2> | 37.354 |
---|---|
(<r2>)1/2 | 6.112 |