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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -476.534952 |
Energy at 298.15K | -476.538653 |
HF Energy | -476.395163 |
Nuclear repulsion energy | 93.116472 |
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' | 3296 | 3296 | 8.30 | |||
2 | A' | 3233 | 3233 | 3.58 | |||
3 | A' | 3200 | 3200 | 2.50 | |||
4 | A' | 2745 | 2745 | 8.47 | |||
5 | A' | 1684 | 1684 | 32.10 | |||
6 | A' | 1458 | 1458 | 8.52 | |||
7 | A' | 1330 | 1330 | 1.25 | |||
8 | A' | 1104 | 1104 | 26.77 | |||
9 | A' | 917 | 917 | 6.64 | |||
10 | A' | 711 | 711 | 17.31 | |||
11 | A' | 384 | 384 | 3.89 | |||
12 | A" | 1008 | 1008 | 22.94 | |||
13 | A" | 887 | 887 | 37.97 | |||
14 | A" | 609 | 609 | 10.95 | |||
15 | A" | 275 | 275 | 18.54 |
A | B | C |
---|---|---|
1.68327 | 0.19241 | 0.17267 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.291 | 1.107 | 0.000 |
C2 | 0.000 | 0.765 | 0.000 |
S3 | -0.694 | -0.859 | 0.000 |
H4 | 2.086 | 0.372 | 0.000 |
H5 | 1.576 | 2.150 | 0.000 |
H6 | -0.774 | 1.524 | 0.000 |
H7 | 0.468 | -1.529 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3349 | 2.7932 | 1.0829 | 1.0815 | 2.1062 | 2.7608 | C2 | 1.3349 | 1.7665 | 2.1231 | 2.0978 | 1.0838 | 2.3415 | S3 | 2.7932 | 1.7665 | 3.0406 | 3.7691 | 2.3849 | 1.3409 | H4 | 1.0829 | 2.1231 | 3.0406 | 1.8493 | 3.0835 | 2.4966 | H5 | 1.0815 | 2.0978 | 3.7691 | 1.8493 | 2.4317 | 3.8418 | H6 | 2.1062 | 1.0838 | 2.3849 | 3.0835 | 2.4317 | 3.2960 | H7 | 2.7608 | 2.3415 | 1.3409 | 2.4966 | 3.8418 | 3.2960 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.931 | C1 | C2 | H6 | 120.746 | |
C2 | C1 | H4 | 122.491 | C2 | C1 | H5 | 120.122 | |
C2 | S3 | H7 | 96.835 | S3 | C2 | H6 | 111.323 | |
H4 | C1 | H5 | 117.387 |