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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.639298 |
Energy at 298.15K | |
HF Energy | -835.256879 |
Nuclear repulsion energy | 141.892825 |
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 | 3171 | 2934 | 11.23 | |||
2 | A | 2724 | 2521 | 2.61 | |||
3 | A | 1520 | 1406 | 2.11 | |||
4 | A | 1285 | 1189 | 2.46 | |||
5 | A | 952 | 880 | 5.82 | |||
6 | A | 678 | 627 | 2.95 | |||
7 | A | 311 | 287 | 18.10 | |||
8 | A | 253 | 234 | 8.65 | |||
9 | B | 3226 | 2985 | 1.67 | |||
10 | B | 2723 | 2520 | 7.62 | |||
11 | B | 1357 | 1256 | 21.90 | |||
12 | B | 1072 | 992 | 37.73 | |||
13 | B | 820 | 759 | 24.56 | |||
14 | B | 746 | 690 | 0.91 | |||
15 | B | 265 | 245 | 41.98 |
A | B | C |
---|---|---|
0.89927 | 0.10547 | 0.09890 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.771 |
S2 | 0.000 | 1.543 | -0.179 |
S3 | 0.000 | -1.543 | -0.179 |
H4 | 0.874 | -0.051 | 1.414 |
H5 | -0.874 | 0.051 | 1.414 |
H6 | 1.132 | 1.305 | -0.856 |
H7 | -1.132 | -1.305 | -0.856 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8123 | 1.8123 | 1.0860 | 1.0860 | 2.3734 | 2.3734 | S2 | 1.8123 | 3.0864 | 2.4168 | 2.3514 | 1.3403 | 3.1390 | S3 | 1.8123 | 3.0864 | 2.3514 | 2.4168 | 3.1390 | 1.3403 | H4 | 1.0860 | 2.4168 | 2.3514 | 1.7507 | 2.6566 | 3.2789 | H5 | 1.0860 | 2.3514 | 2.4168 | 1.7507 | 3.2789 | 2.6566 | H6 | 2.3734 | 1.3403 | 3.1390 | 2.6566 | 3.2789 | 3.4555 | H7 | 2.3734 | 3.1390 | 1.3403 | 3.2789 | 2.6566 | 3.4555 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.530 | C1 | S3 | H7 | 96.530 | |
S2 | C1 | S3 | 116.754 | S2 | C1 | H4 | 110.482 | |
S2 | C1 | H5 | 105.707 | S3 | C1 | H4 | 105.707 | |
S3 | C1 | H5 | 110.482 | H4 | C1 | H5 | 107.426 |