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 | -835.667918 |
Energy at 298.15K | |
HF Energy | -835.221316 |
Nuclear repulsion energy | 148.464396 |
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 | 3218 | 3042 | 7.69 | |||
2 | A | 3206 | 3031 | 7.88 | |||
3 | A | 3110 | 2941 | 22.41 | |||
4 | A | 2730 | 2581 | 13.73 | |||
5 | A | 1518 | 1436 | 9.22 | |||
6 | A | 1492 | 1410 | 7.49 | |||
7 | A | 1423 | 1345 | 3.76 | |||
8 | A | 1018 | 963 | 7.06 | |||
9 | A | 1011 | 956 | 2.21 | |||
10 | A | 922 | 871 | 12.16 | |||
11 | A | 735 | 695 | 0.91 | |||
12 | A | 516 | 488 | 0.55 | |||
13 | A | 293 | 277 | 17.85 | |||
14 | A | 245 | 232 | 0.14 | |||
15 | A | 173 | 164 | 0.92 |
A | B | C |
---|---|---|
0.54981 | 0.14578 | 0.12066 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.634 | 0.697 | -0.006 |
S2 | -0.486 | -0.713 | 0.015 |
S3 | 1.355 | 0.242 | -0.087 |
H4 | 1.550 | 0.454 | 1.221 |
H5 | -1.472 | 1.315 | -0.887 |
H6 | -2.639 | 0.276 | -0.044 |
H7 | -1.536 | 1.302 | 0.893 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8183 | 3.0247 | 3.4213 | 1.0881 | 1.0905 | 1.0886 | S2 | 1.8183 | 2.0769 | 2.6387 | 2.4287 | 2.3697 | 2.4359 | S3 | 3.0247 | 2.0769 | 1.3393 | 3.1279 | 3.9946 | 3.2318 | H4 | 3.4213 | 2.6387 | 1.3393 | 3.7840 | 4.3798 | 3.2175 | H5 | 1.0881 | 2.4287 | 3.1279 | 3.7840 | 1.7757 | 1.7817 | H6 | 1.0905 | 2.3697 | 3.9946 | 4.3798 | 1.7757 | 1.7746 | H7 | 1.0886 | 2.4359 | 3.2318 | 3.2175 | 1.7817 | 1.7746 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.681 | S2 | C1 | H5 | 110.855 | |
S2 | C1 | H6 | 106.404 | S2 | C1 | H7 | 111.369 | |
S2 | S3 | H4 | 98.845 | H5 | C1 | H6 | 109.193 | |
H5 | C1 | H7 | 109.878 | H6 | C1 | H7 | 109.049 |