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 | -835.634198 |
Energy at 298.15K | |
HF Energy | -835.203866 |
Nuclear repulsion energy | 141.128703 |
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 | 3105 | 2987 | ||||
2 | A | 2702 | 2600 | ||||
3 | A | 1500 | 1443 | ||||
4 | A | 1246 | 1199 | ||||
5 | A | 932 | 897 | ||||
6 | A | 658 | 633 | ||||
7 | A | 312 | 300 | ||||
8 | A | 247 | 237 | ||||
9 | B | 3163 | 3043 | ||||
10 | B | 2702 | 2599 | ||||
11 | B | 1322 | 1272 | ||||
12 | B | 1042 | 1003 | ||||
13 | B | 788 | 758 | ||||
14 | B | 740 | 712 | ||||
15 | B | 261 | 251 |
A | B | C |
---|---|---|
0.87932 | 0.10482 | 0.09804 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.783 |
S2 | 0.000 | 1.549 | -0.181 |
S3 | 0.000 | -1.549 | -0.181 |
H4 | 0.882 | -0.052 | 1.430 |
H5 | -0.882 | 0.052 | 1.430 |
H6 | 1.115 | 1.275 | -0.888 |
H7 | -1.115 | -1.275 | -0.888 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8247 | 1.8247 | 1.0948 | 1.0948 | 2.3797 | 2.3797 | S2 | 1.8247 | 3.0984 | 2.4365 | 2.3688 | 1.3489 | 3.1178 | S3 | 1.8247 | 3.0984 | 2.3688 | 2.4365 | 3.1178 | 1.3489 | H4 | 1.0948 | 2.4365 | 2.3688 | 1.7675 | 2.6809 | 3.2948 | H5 | 1.0948 | 2.3688 | 2.4365 | 1.7675 | 3.2948 | 2.6809 | H6 | 2.3797 | 1.3489 | 3.1178 | 2.6809 | 3.2948 | 3.3882 | H7 | 2.3797 | 3.1178 | 1.3489 | 3.2948 | 2.6809 | 3.3882 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.994 | C1 | S3 | H7 | 95.994 | |
S2 | C1 | S3 | 116.215 | S2 | C1 | H4 | 110.641 | |
S2 | C1 | H5 | 105.735 | S3 | C1 | H4 | 105.735 | |
S3 | C1 | H5 | 110.641 | H4 | C1 | H5 | 107.649 |