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 | -835.620136 |
Energy at 298.15K | |
HF Energy | -835.210869 |
Nuclear repulsion energy | 148.581452 |
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 | 3226 | 3028 | 6.07 | |||
2 | A | 3212 | 3015 | 5.33 | |||
3 | A | 3121 | 2929 | 14.75 | |||
4 | A | 2713 | 2547 | 19.72 | |||
5 | A | 1540 | 1445 | 9.96 | |||
6 | A | 1519 | 1426 | 9.31 | |||
7 | A | 1437 | 1349 | 2.19 | |||
8 | A | 1035 | 971 | 8.79 | |||
9 | A | 1031 | 968 | 6.14 | |||
10 | A | 930 | 873 | 9.55 | |||
11 | A | 749 | 703 | 1.02 | |||
12 | A | 525 | 493 | 0.52 | |||
13 | A | 315 | 295 | 21.33 | |||
14 | A | 248 | 233 | 0.13 | |||
15 | A | 179 | 168 | 0.65 |
A | B | C |
---|---|---|
0.55186 | 0.14600 | 0.12095 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.634 | 0.694 | -0.005 |
S2 | -0.484 | -0.711 | 0.015 |
S3 | 1.353 | 0.242 | -0.088 |
H4 | 1.565 | 0.447 | 1.228 |
H5 | -1.477 | 1.312 | -0.891 |
H6 | -2.641 | 0.270 | -0.038 |
H7 | -1.533 | 1.303 | 0.895 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8161 | 3.0222 | 3.4379 | 1.0906 | 1.0933 | 1.0911 | S2 | 1.8161 | 2.0722 | 2.6477 | 2.4284 | 2.3701 | 2.4350 | S3 | 3.0222 | 2.0722 | 1.3482 | 3.1296 | 3.9944 | 3.2276 | H4 | 3.4379 | 2.6477 | 1.3482 | 3.8066 | 4.3963 | 3.2316 | H5 | 1.0906 | 2.4284 | 3.1296 | 3.8066 | 1.7801 | 1.7862 | H6 | 1.0933 | 2.3701 | 3.9944 | 4.3963 | 1.7801 | 1.7790 | H7 | 1.0911 | 2.4350 | 3.2276 | 3.2316 | 1.7862 | 1.7790 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.815 | S2 | C1 | H5 | 110.845 | |
S2 | C1 | H6 | 106.437 | S2 | C1 | H7 | 111.307 | |
S2 | S3 | H4 | 99.259 | H5 | C1 | H6 | 109.195 | |
H5 | C1 | H7 | 109.909 | H6 | C1 | H7 | 109.055 |