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 | -835.637505 |
Energy at 298.15K | |
HF Energy | -835.210526 |
Nuclear repulsion energy | 148.186974 |
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 | 3181 | 3037 | ||||
2 | A | 3167 | 3023 | ||||
3 | A | 3073 | 2934 | ||||
4 | A | 2670 | 2550 | ||||
5 | A | 1524 | 1455 | ||||
6 | A | 1503 | 1435 | ||||
7 | A | 1417 | 1353 | ||||
8 | A | 1020 | 974 | ||||
9 | A | 1017 | 971 | ||||
10 | A | 916 | 875 | ||||
11 | A | 731 | 698 | ||||
12 | A | 514 | 491 | ||||
13 | A | 316 | 302 | ||||
14 | A | 243 | 232 | ||||
15 | A | 175 | 167 |
A | B | C |
---|---|---|
0.54873 | 0.14526 | 0.12033 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.639 | 0.696 | -0.006 |
S2 | -0.485 | -0.713 | 0.016 |
S3 | 1.356 | 0.243 | -0.088 |
H4 | 1.568 | 0.453 | 1.231 |
H5 | -1.481 | 1.316 | -0.893 |
H6 | -2.650 | 0.269 | -0.038 |
H7 | -1.539 | 1.306 | 0.897 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8217 | 3.0304 | 3.4459 | 1.0942 | 1.0970 | 1.0948 | S2 | 1.8217 | 2.0768 | 2.6552 | 2.4364 | 2.3778 | 2.4427 | S3 | 3.0304 | 2.0768 | 1.3522 | 3.1383 | 4.0058 | 3.2373 | H4 | 3.4459 | 2.6552 | 1.3522 | 3.8150 | 4.4081 | 3.2388 | H5 | 1.0942 | 2.4364 | 3.1383 | 3.8150 | 1.7865 | 1.7917 | H6 | 1.0970 | 2.3778 | 4.0058 | 4.4081 | 1.7865 | 1.7848 | H7 | 1.0948 | 2.4427 | 3.2373 | 3.2388 | 1.7917 | 1.7848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.832 | S2 | C1 | H5 | 110.867 | |
S2 | C1 | H6 | 106.450 | S2 | C1 | H7 | 111.310 | |
S2 | S3 | H4 | 99.313 | H5 | C1 | H6 | 109.228 | |
H5 | C1 | H7 | 109.862 | H6 | C1 | H7 | 109.035 |