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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -836.211682 |
Energy at 298.15K | |
HF Energy | -835.299392 |
Nuclear repulsion energy | 149.740626 |
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 | 3198 | 3198 | 4.95 | |||
2 | A | 3184 | 3184 | 4.57 | |||
3 | A | 3094 | 3094 | 14.83 | |||
4 | A | 2731 | 2731 | 2.84 | |||
5 | A | 1504 | 1504 | 7.83 | |||
6 | A | 1484 | 1484 | 8.29 | |||
7 | A | 1374 | 1374 | 2.64 | |||
8 | A | 992 | 992 | 3.75 | |||
9 | A | 988 | 988 | 4.22 | |||
10 | A | 907 | 907 | 4.65 | |||
11 | A | 732 | 732 | 1.32 | |||
12 | A | 526 | 526 | 0.48 | |||
13 | A | 328 | 328 | 13.36 | |||
14 | A | 246 | 246 | 0.12 | |||
15 | A | 176 | 176 | 0.35 |
A | B | C |
---|---|---|
0.56076 | 0.14817 | 0.12280 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.627 | 0.688 | -0.005 |
S2 | -0.477 | -0.705 | 0.014 |
S3 | 1.342 | 0.243 | -0.087 |
H4 | 1.536 | 0.435 | 1.220 |
H5 | -1.477 | 1.293 | -0.891 |
H6 | -2.624 | 0.257 | -0.026 |
H7 | -1.514 | 1.292 | 0.886 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8070 | 3.0038 | 3.4023 | 1.0825 | 1.0858 | 1.0829 | S2 | 1.8070 | 2.0538 | 2.6093 | 2.4103 | 2.3528 | 2.4141 | S3 | 3.0038 | 2.0538 | 1.3352 | 3.1135 | 3.9663 | 3.1951 | H4 | 3.4023 | 2.6093 | 1.3352 | 3.7776 | 4.3463 | 3.1867 | H5 | 1.0825 | 2.4103 | 3.1135 | 3.7776 | 1.7711 | 1.7773 | H6 | 1.0858 | 2.3528 | 3.9663 | 4.3463 | 1.7711 | 1.7703 | H7 | 1.0829 | 2.4141 | 3.1951 | 3.1867 | 1.7773 | 1.7703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.970 | S2 | C1 | H5 | 110.531 | |
S2 | C1 | H6 | 106.141 | S2 | C1 | H7 | 110.798 | |
S2 | S3 | H4 | 98.469 | H5 | C1 | H6 | 109.525 | |
H5 | C1 | H7 | 110.321 | H6 | C1 | H7 | 109.429 |