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 | -835.768604 |
Energy at 298.15K | |
HF Energy | -835.265411 |
Nuclear repulsion energy | 146.539740 |
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 | 3142 | 3072 | ||||
2 | A | 3125 | 3056 | ||||
3 | A | 3028 | 2961 | ||||
4 | A | 2638 | 2580 | ||||
5 | A | 1453 | 1421 | ||||
6 | A | 1437 | 1405 | ||||
7 | A | 1324 | 1295 | ||||
8 | A | 964 | 943 | ||||
9 | A | 961 | 940 | ||||
10 | A | 864 | 845 | ||||
11 | A | 696 | 680 | ||||
12 | A | 486 | 476 | ||||
13 | A | 306 | 300 | ||||
14 | A | 234 | 229 | ||||
15 | A | 169 | 165 |
A | B | C |
---|---|---|
0.52874 | 0.14298 | 0.11793 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.638 | 0.720 | -0.005 |
S2 | -0.502 | -0.726 | 0.013 |
S3 | 1.372 | 0.244 | -0.088 |
H4 | 1.555 | 0.420 | 1.250 |
H5 | -1.459 | 1.334 | -0.902 |
H6 | -2.663 | 0.306 | -0.036 |
H7 | -1.512 | 1.324 | 0.909 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8391 | 3.0484 | 3.4436 | 1.1018 | 1.1053 | 1.1022 | S2 | 1.8391 | 2.1122 | 2.6595 | 2.4484 | 2.3946 | 2.4544 | S3 | 3.0484 | 2.1122 | 1.3613 | 3.1405 | 4.0349 | 3.2366 | H4 | 3.4436 | 2.6595 | 1.3613 | 3.8141 | 4.4103 | 3.2153 | H5 | 1.1018 | 2.4484 | 3.1405 | 3.8141 | 1.8041 | 1.8121 | H6 | 1.1053 | 2.3946 | 4.0349 | 4.4103 | 1.8041 | 1.8034 | H7 | 1.1022 | 2.4544 | 3.2366 | 3.2153 | 1.8121 | 1.8034 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 100.750 | S2 | C1 | H5 | 110.187 | |
S2 | C1 | H6 | 106.136 | S2 | C1 | H7 | 110.603 | |
S2 | S3 | H4 | 97.581 | H5 | C1 | H6 | 109.652 | |
H5 | C1 | H7 | 110.605 | H6 | C1 | H7 | 109.556 |