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 | -836.598927 |
Energy at 298.15K | |
HF Energy | -835.312854 |
Nuclear repulsion energy | 149.464049 |
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 | 3152 | 3046 | ||||
2 | A | 3136 | 3030 | ||||
3 | A | 3065 | 2961 | ||||
4 | A | 2668 | 2578 | ||||
5 | A | 1498 | 1447 | ||||
6 | A | 1479 | 1429 | ||||
7 | A | 1358 | 1312 | ||||
8 | A | 983 | 950 | ||||
9 | A | 979 | 946 | ||||
10 | A | 888 | 859 | ||||
11 | A | 718 | 693 | ||||
12 | A | 519 | 501 | ||||
13 | A | 322 | 311 | ||||
14 | A | 242 | 234 | ||||
15 | A | 179 | 173 |
A | B | C |
---|---|---|
0.55672 | 0.14790 | 0.12247 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.628 | 0.691 | -0.006 |
S2 | -0.478 | -0.708 | 0.015 |
S3 | 1.343 | 0.243 | -0.087 |
H4 | 1.537 | 0.441 | 1.226 |
H5 | -1.472 | 1.297 | -0.892 |
H6 | -2.628 | 0.262 | -0.029 |
H7 | -1.515 | 1.295 | 0.889 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8112 | 3.0062 | 3.4056 | 1.0849 | 1.0883 | 1.0853 | S2 | 1.8112 | 2.0572 | 2.6167 | 2.4144 | 2.3592 | 2.4191 | S3 | 3.0062 | 2.0572 | 1.3417 | 3.1125 | 3.9719 | 3.1983 | H4 | 3.4056 | 2.6167 | 1.3417 | 3.7785 | 4.3537 | 3.1873 | H5 | 1.0849 | 2.4144 | 3.1125 | 3.7785 | 1.7752 | 1.7817 | H6 | 1.0883 | 2.3592 | 3.9719 | 4.3537 | 1.7752 | 1.7744 | H7 | 1.0853 | 2.4191 | 3.1983 | 3.1873 | 1.7817 | 1.7744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.808 | S2 | C1 | H5 | 110.432 | |
S2 | C1 | H6 | 106.211 | S2 | C1 | H7 | 110.764 | |
S2 | S3 | H4 | 98.491 | H5 | C1 | H6 | 109.538 | |
H5 | C1 | H7 | 110.366 | H6 | C1 | H7 | 109.436 |