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 | -835.893078 |
Energy at 298.15K | |
HF Energy | -835.312844 |
Nuclear repulsion energy | 149.376037 |
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 | 3171 | 3171 | 6.20 | |||
2 | A | 3156 | 3156 | 5.64 | |||
3 | A | 3068 | 3068 | 17.72 | |||
4 | A | 2691 | 2691 | 4.18 | |||
5 | A | 1500 | 1500 | 7.15 | |||
6 | A | 1481 | 1481 | 7.57 | |||
7 | A | 1368 | 1368 | 3.86 | |||
8 | A | 991 | 991 | 4.89 | |||
9 | A | 987 | 987 | 2.71 | |||
10 | A | 903 | 903 | 4.72 | |||
11 | A | 727 | 727 | 1.14 | |||
12 | A | 526 | 526 | 0.48 | |||
13 | A | 324 | 324 | 13.26 | |||
14 | A | 245 | 245 | 0.10 | |||
15 | A | 176 | 176 | 0.34 |
A | B | C |
---|---|---|
0.55806 | 0.14748 | 0.12224 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.632 | 0.689 | -0.006 |
S2 | -0.477 | -0.707 | 0.015 |
S3 | 1.345 | 0.243 | -0.087 |
H4 | 1.541 | 0.440 | 1.225 |
H5 | -1.483 | 1.295 | -0.895 |
H6 | -2.633 | 0.256 | -0.025 |
H7 | -1.520 | 1.297 | 0.888 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8119 | 3.0111 | 3.4122 | 1.0866 | 1.0899 | 1.0870 | S2 | 1.8119 | 2.0573 | 2.6177 | 2.4182 | 2.3615 | 2.4226 | S3 | 3.0111 | 2.0573 | 1.3407 | 3.1233 | 3.9779 | 3.2046 | H4 | 3.4122 | 2.6177 | 1.3407 | 3.7904 | 4.3603 | 3.1965 | H5 | 1.0866 | 2.4182 | 3.1233 | 3.7904 | 1.7768 | 1.7833 | H6 | 1.0899 | 2.3615 | 3.9779 | 4.3603 | 1.7768 | 1.7759 | H7 | 1.0870 | 2.4226 | 3.2046 | 3.1965 | 1.7833 | 1.7759 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 102.013 | S2 | C1 | H5 | 110.578 | |
S2 | C1 | H6 | 106.260 | S2 | C1 | H7 | 110.883 | |
S2 | S3 | H4 | 98.577 | H5 | C1 | H6 | 109.442 | |
H5 | C1 | H7 | 110.257 | H6 | C1 | H7 | 109.329 |