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 | -1186.837851 |
Energy at 298.15K | -1186.837565 |
HF Energy | -1186.572920 |
Nuclear repulsion energy | 158.873339 |
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 | 236 | 233 | ||||
2 | A1 | 373 | 369 | ||||
3 | A1 | 171 | 169 |
A | B | C |
---|---|---|
0.51338 | 0.07786 | 0.06760 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.827 |
S2 | 0.000 | 1.840 | -0.414 |
S3 | 0.000 | -1.840 | -0.414 |
S1 | S2 | S3 | |
---|---|---|---|
S1 | 2.2196 | 2.2196 | S2 | 2.2196 | 3.6803 | S3 | 2.2196 | 3.6803 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | S1 | S3 | 112.000 |