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 | -836.246980 |
Energy at 298.15K | |
HF Energy | -835.298458 |
Nuclear repulsion energy | 149.436794 |
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 | 3164 | 3164 | ||||
2 | A | 3147 | 3147 | ||||
3 | A | 3058 | 3058 | ||||
4 | A | 2648 | 2648 | ||||
5 | A | 1493 | 1493 | ||||
6 | A | 1477 | 1477 | ||||
7 | A | 1362 | 1362 | ||||
8 | A | 982 | 982 | ||||
9 | A | 979 | 979 | ||||
10 | A | 880 | 880 | ||||
11 | A | 719 | 719 | ||||
12 | A | 515 | 515 | ||||
13 | A | 312 | 312 | ||||
14 | A | 240 | 240 | ||||
15 | A | 168 | 168 |
A | B | C |
---|---|---|
0.55723 | 0.14781 | 0.12245 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.628 | 0.690 | -0.006 |
S2 | -0.478 | -0.707 | 0.015 |
S3 | 1.344 | 0.243 | -0.087 |
H4 | 1.539 | 0.441 | 1.227 |
H5 | -1.473 | 1.297 | -0.894 |
H6 | -2.630 | 0.260 | -0.029 |
H7 | -1.516 | 1.296 | 0.891 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8104 | 3.0067 | 3.4080 | 1.0871 | 1.0906 | 1.0875 | S2 | 1.8104 | 2.0570 | 2.6188 | 2.4155 | 2.3604 | 2.4201 | S3 | 3.0067 | 2.0570 | 1.3435 | 3.1139 | 3.9746 | 3.2002 | H4 | 3.4080 | 2.6188 | 1.3435 | 3.7819 | 4.3584 | 3.1897 | H5 | 1.0871 | 2.4155 | 3.1139 | 3.7819 | 1.7785 | 1.7851 | H6 | 1.0906 | 2.3604 | 3.9746 | 4.3584 | 1.7785 | 1.7779 | H7 | 1.0875 | 2.4201 | 3.2002 | 3.1897 | 1.7851 | 1.7779 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.866 | S2 | C1 | H5 | 110.451 | |
S2 | C1 | H6 | 106.245 | S2 | C1 | H7 | 110.774 | |
S2 | S3 | H4 | 98.548 | H5 | C1 | H6 | 109.507 | |
H5 | C1 | H7 | 110.345 | H6 | C1 | H7 | 109.427 |