Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.659246 |
Energy at 298.15K | |
HF Energy | -835.203904 |
Nuclear repulsion energy | 141.237377 |
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 | 3103 | 3103 | ||||
2 | A | 2701 | 2701 | ||||
3 | A | 1500 | 1500 | ||||
4 | A | 1247 | 1247 | ||||
5 | A | 933 | 933 | ||||
6 | A | 658 | 658 | ||||
7 | A | 312 | 312 | ||||
8 | A | 247 | 247 | ||||
9 | B | 3161 | 3161 | ||||
10 | B | 2700 | 2700 | ||||
11 | B | 1322 | 1322 | ||||
12 | B | 1042 | 1042 | ||||
13 | B | 789 | 789 | ||||
14 | B | 739 | 739 | ||||
15 | B | 262 | 262 |
A | B | C |
---|---|---|
0.88101 | 0.10498 | 0.09820 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.782 |
S2 | 0.000 | 1.548 | -0.180 |
S3 | 0.000 | -1.548 | -0.180 |
H4 | 0.882 | -0.053 | 1.428 |
H5 | -0.882 | 0.053 | 1.428 |
H6 | 1.116 | 1.275 | -0.887 |
H7 | -1.116 | -1.275 | -0.887 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8228 | 1.8228 | 1.0946 | 1.0946 | 2.3786 | 2.3786 | S2 | 1.8228 | 3.0959 | 2.4349 | 2.3667 | 1.3489 | 3.1167 | S3 | 1.8228 | 3.0959 | 2.3667 | 2.4349 | 3.1167 | 1.3489 | H4 | 1.0946 | 2.4349 | 2.3667 | 1.7667 | 2.6797 | 3.2935 | H5 | 1.0946 | 2.3667 | 2.4349 | 1.7667 | 3.2935 | 2.6797 | H6 | 2.3786 | 1.3489 | 3.1167 | 2.6797 | 3.2935 | 3.3889 | H7 | 2.3786 | 3.1167 | 1.3489 | 3.2935 | 2.6797 | 3.3889 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.018 | C1 | S3 | H7 | 96.018 | |
S2 | C1 | S3 | 116.253 | S2 | C1 | H4 | 110.665 | |
S2 | C1 | H5 | 105.711 | S3 | C1 | H4 | 105.711 | |
S3 | C1 | H5 | 110.665 | H4 | C1 | H5 | 107.605 |