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 | -835.661616 |
Energy at 298.15K | |
HF Energy | -835.221429 |
Nuclear repulsion energy | 148.733113 |
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 | 3251 | 3025 | 6.71 | |||
2 | A | 3240 | 3014 | 6.76 | |||
3 | A | 3142 | 2924 | 19.40 | |||
4 | A | 2770 | 2577 | 11.19 | |||
5 | A | 1524 | 1418 | 9.77 | |||
6 | A | 1497 | 1393 | 8.09 | |||
7 | A | 1432 | 1332 | 2.80 | |||
8 | A | 1024 | 953 | 7.26 | |||
9 | A | 1017 | 946 | 2.43 | |||
10 | A | 927 | 862 | 11.90 | |||
11 | A | 747 | 695 | 1.01 | |||
12 | A | 521 | 485 | 0.55 | |||
13 | A | 291 | 271 | 18.63 | |||
14 | A | 247 | 230 | 0.19 | |||
15 | A | 174 | 162 | 1.02 |
A | B | C |
---|---|---|
0.55156 | 0.14634 | 0.12110 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.630 | 0.697 | -0.006 |
S2 | -0.486 | -0.712 | 0.015 |
S3 | 1.353 | 0.241 | -0.087 |
H4 | 1.547 | 0.452 | 1.218 |
H5 | -1.467 | 1.314 | -0.885 |
H6 | -2.633 | 0.277 | -0.045 |
H7 | -1.533 | 1.300 | 0.892 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8142 | 3.0183 | 3.4133 | 1.0860 | 1.0884 | 1.0865 | S2 | 1.8142 | 2.0741 | 2.6335 | 2.4237 | 2.3645 | 2.4310 | S3 | 3.0183 | 2.0741 | 1.3361 | 3.1204 | 3.9866 | 3.2257 | H4 | 3.4133 | 2.6335 | 1.3361 | 3.7745 | 4.3705 | 3.2107 | H5 | 1.0860 | 2.4237 | 3.1204 | 3.7745 | 1.7721 | 1.7782 | H6 | 1.0884 | 2.3645 | 3.9866 | 4.3705 | 1.7721 | 1.7710 | H7 | 1.0865 | 2.4310 | 3.2257 | 3.2107 | 1.7782 | 1.7710 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.628 | S2 | C1 | H5 | 110.865 | |
S2 | C1 | H6 | 106.398 | S2 | C1 | H7 | 111.393 | |
S2 | S3 | H4 | 98.804 | H5 | C1 | H6 | 109.176 | |
H5 | C1 | H7 | 109.879 | H6 | C1 | H7 | 109.035 |