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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.672841 |
Energy at 298.15K | |
HF Energy | -835.215335 |
Nuclear repulsion energy | 141.397476 |
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 | 3143 | 2981 | ||||
2 | A | 2765 | 2623 | ||||
3 | A | 1501 | 1423 | ||||
4 | A | 1250 | 1185 | ||||
5 | A | 941 | 892 | ||||
6 | A | 659 | 625 | ||||
7 | A | 311 | 295 | ||||
8 | A | 244 | 231 | ||||
9 | B | 3206 | 3041 | ||||
10 | B | 2765 | 2622 | ||||
11 | B | 1322 | 1254 | ||||
12 | B | 1048 | 994 | ||||
13 | B | 789 | 749 | ||||
14 | B | 738 | 700 | ||||
15 | B | 260 | 247 |
A | B | C |
---|---|---|
0.88674 | 0.10491 | 0.09814 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.782 |
S2 | 0.000 | 1.549 | -0.181 |
S3 | 0.000 | -1.549 | -0.181 |
H4 | 0.878 | -0.052 | 1.424 |
H5 | -0.878 | 0.052 | 1.424 |
H6 | 1.105 | 1.273 | -0.880 |
H7 | -1.105 | -1.273 | -0.880 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8233 | 1.8233 | 1.0891 | 1.0891 | 2.3663 | 2.3663 | S2 | 1.8233 | 3.0977 | 2.4308 | 2.3633 | 1.3362 | 3.1096 | S3 | 1.8233 | 3.0977 | 2.3633 | 2.4308 | 3.1096 | 1.3362 | H4 | 1.0891 | 2.4308 | 2.3633 | 1.7586 | 2.6672 | 3.2751 | H5 | 1.0891 | 2.3633 | 2.4308 | 1.7586 | 3.2751 | 2.6672 | H6 | 2.3663 | 1.3362 | 3.1096 | 2.6672 | 3.2751 | 3.3705 | H7 | 2.3663 | 3.1096 | 1.3362 | 3.2751 | 2.6672 | 3.3705 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.764 | C1 | S3 | H7 | 95.764 | |
S2 | C1 | S3 | 116.306 | S2 | C1 | H4 | 110.615 | |
S2 | C1 | H5 | 105.699 | S3 | C1 | H4 | 105.699 | |
S3 | C1 | H5 | 110.615 | H4 | C1 | H5 | 107.680 |