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 | -835.887443 |
Energy at 298.15K | |
HF Energy | -835.301080 |
Nuclear repulsion energy | 141.985549 |
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 | 3113 | 2979 | 5.62 | |||
2 | A | 2735 | 2617 | 0.00 | |||
3 | A | 1484 | 1420 | 1.00 | |||
4 | A | 1228 | 1175 | 0.44 | |||
5 | A | 923 | 883 | 3.73 | |||
6 | A | 659 | 630 | 2.79 | |||
7 | A | 296 | 283 | 7.49 | |||
8 | A | 221 | 212 | 3.84 | |||
9 | B | 3171 | 3034 | 1.21 | |||
10 | B | 2734 | 2616 | 0.10 | |||
11 | B | 1287 | 1232 | 21.08 | |||
12 | B | 1025 | 980 | 16.32 | |||
13 | B | 798 | 764 | 15.79 | |||
14 | B | 728 | 697 | 0.53 | |||
15 | B | 237 | 226 | 30.84 |
A | B | C |
---|---|---|
0.88409 | 0.10633 | 0.09931 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.785 |
S2 | 0.000 | 1.539 | -0.180 |
S3 | 0.000 | -1.539 | -0.180 |
H4 | 0.879 | -0.050 | 1.421 |
H5 | -0.879 | 0.050 | 1.421 |
H6 | 1.096 | 1.260 | -0.898 |
H7 | -1.096 | -1.260 | -0.898 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8158 | 1.8158 | 1.0868 | 1.0868 | 2.3704 | 2.3704 | S2 | 1.8158 | 3.0770 | 2.4209 | 2.3561 | 1.3395 | 3.0897 | S3 | 1.8158 | 3.0770 | 2.3561 | 2.4209 | 3.0897 | 1.3395 | H4 | 1.0868 | 2.4209 | 2.3561 | 1.7616 | 2.6725 | 3.2776 | H5 | 1.0868 | 2.3561 | 2.4209 | 1.7616 | 3.2776 | 2.6725 | H6 | 2.3704 | 1.3395 | 3.0897 | 2.6725 | 3.2776 | 3.3390 | H7 | 2.3704 | 3.0897 | 1.3395 | 3.2776 | 2.6725 | 3.3390 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.227 | C1 | S3 | H7 | 96.227 | |
S2 | C1 | S3 | 115.840 | S2 | C1 | H4 | 110.508 | |
S2 | C1 | H5 | 105.777 | S3 | C1 | H4 | 105.777 | |
S3 | C1 | H5 | 110.508 | H4 | C1 | H5 | 108.282 |