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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1192.997254 |
Energy at 298.15K | -1192.997593 |
HF Energy | -1192.534571 |
Nuclear repulsion energy | 177.572448 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | B2 | 629 | 629 | ||||
2 | A1 | 552 | 552 | ||||
3 | A1 | 245 | 245 |
A | B | C |
---|---|---|
0.72556 | 0.09378 | 0.08304 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.696 |
S2 | 0.000 | 1.677 | -0.348 |
S3 | 0.000 | -1.677 | -0.348 |
S1 | S2 | S3 | |
---|---|---|---|
S1 | 1.9752 | 1.9752 | S2 | 1.9752 | 3.3534 | S3 | 1.9752 | 3.3534 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | S1 | S3 | 116.180 |