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 | -835.743078 |
Energy at 298.15K | |
HF Energy | -835.270227 |
Nuclear repulsion energy | 141.000498 |
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 | 3127 | 2987 | 12.78 | |||
2 | A | 2736 | 2614 | 1.98 | |||
3 | A | 1465 | 1400 | 0.29 | |||
4 | A | 1224 | 1169 | 0.99 | |||
5 | A | 922 | 881 | 4.38 | |||
6 | A | 653 | 624 | 3.29 | |||
7 | A | 300 | 287 | 13.11 | |||
8 | A | 228 | 217 | 6.18 | |||
9 | B | 3189 | 3046 | 2.43 | |||
10 | B | 2736 | 2613 | 6.81 | |||
11 | B | 1315 | 1256 | 28.39 | |||
12 | B | 1031 | 985 | 23.98 | |||
13 | B | 786 | 751 | 20.42 | |||
14 | B | 726 | 694 | 0.65 | |||
15 | B | 257 | 245 | 38.95 |
A | B | C |
---|---|---|
0.88853 | 0.10403 | 0.09747 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.780 |
S2 | 0.000 | 1.555 | -0.180 |
S3 | 0.000 | -1.555 | -0.180 |
H4 | 0.879 | -0.053 | 1.417 |
H5 | -0.879 | 0.053 | 1.417 |
H6 | 1.118 | 1.291 | -0.874 |
H7 | -1.118 | -1.291 | -0.874 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8273 | 1.8273 | 1.0874 | 1.0874 | 2.3772 | 2.3772 | S2 | 1.8273 | 3.1098 | 2.4314 | 2.3622 | 1.3422 | 3.1354 | S3 | 1.8273 | 3.1098 | 2.3622 | 2.4314 | 3.1354 | 1.3422 | H4 | 1.0874 | 2.4314 | 2.3622 | 1.7615 | 2.6673 | 3.2820 | H5 | 1.0874 | 2.3622 | 2.4314 | 1.7615 | 3.2820 | 2.6673 | H6 | 2.3772 | 1.3422 | 3.1354 | 2.6673 | 3.2820 | 3.4161 | H7 | 2.3772 | 3.1354 | 1.3422 | 3.2820 | 2.6673 | 3.4161 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.977 | C1 | S3 | H7 | 95.977 | |
S2 | C1 | S3 | 116.625 | S2 | C1 | H4 | 110.478 | |
S2 | C1 | H5 | 105.446 | S3 | C1 | H4 | 105.446 | |
S3 | C1 | H5 | 110.478 | H4 | C1 | H5 | 108.179 |