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 | -835.683717 |
Energy at 298.15K | |
HF Energy | -835.267402 |
Nuclear repulsion energy | 147.950278 |
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 | 3238 | 3238 | 6.20 | |||
2 | A | 3221 | 3221 | 6.11 | |||
3 | A | 3125 | 3125 | 19.45 | |||
4 | A | 2762 | 2762 | 2.26 | |||
5 | A | 1505 | 1505 | 7.16 | |||
6 | A | 1488 | 1488 | 7.60 | |||
7 | A | 1385 | 1385 | 4.87 | |||
8 | A | 1007 | 1007 | 6.10 | |||
9 | A | 1001 | 1001 | 1.06 | |||
10 | A | 914 | 914 | 3.97 | |||
11 | A | 741 | 741 | 1.07 | |||
12 | A | 526 | 526 | 0.56 | |||
13 | A | 315 | 315 | 13.80 | |||
14 | A | 248 | 248 | 0.15 | |||
15 | A | 178 | 178 | 0.28 |
A | B | C |
---|---|---|
0.54500 | 0.14498 | 0.11998 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.634 | 0.704 | -0.005 |
S2 | -0.492 | -0.715 | 0.013 |
S3 | 1.360 | 0.243 | -0.087 |
H4 | 1.553 | 0.422 | 1.235 |
H5 | -1.471 | 1.314 | -0.897 |
H6 | -2.646 | 0.283 | -0.029 |
H7 | -1.515 | 1.310 | 0.897 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8215 | 3.0304 | 3.4314 | 1.0929 | 1.0962 | 1.0933 | S2 | 1.8215 | 2.0876 | 2.6401 | 2.4296 | 2.3739 | 2.4350 | S3 | 3.0304 | 2.0876 | 1.3481 | 3.1335 | 4.0063 | 3.2208 | H4 | 3.4314 | 2.6401 | 1.3481 | 3.8063 | 4.3874 | 3.2119 | H5 | 1.0929 | 2.4296 | 3.1335 | 3.8063 | 1.7873 | 1.7950 | H6 | 1.0962 | 2.3739 | 4.0063 | 4.3874 | 1.7873 | 1.7868 | H7 | 1.0933 | 2.4350 | 3.2208 | 3.2119 | 1.7950 | 1.7868 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.432 | S2 | C1 | H5 | 110.444 | |
S2 | C1 | H6 | 106.233 | S2 | C1 | H7 | 110.828 | |
S2 | S3 | H4 | 98.119 | H5 | C1 | H6 | 109.466 | |
H5 | C1 | H7 | 110.380 | H6 | C1 | H7 | 109.393 |