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 | -396.943587 |
Energy at 298.15K | -396.941420 |
HF Energy | -396.819505 |
Nuclear repulsion energy | 12.938974 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2007 | 1910 | 1.09 | |||
2 | A1 | 931 | 885 | 2.33 | |||
3 | B2 | 2026 | 1927 | 2.02 |
A | B | C |
---|---|---|
5.60124 | 4.42437 | 2.47186 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.102 |
H2 | 0.000 | 0.973 | -0.815 |
H3 | 0.000 | -0.973 | -0.815 |
S1 | H2 | H3 | |
---|---|---|---|
S1 | 1.3368 | 1.3368 | H2 | 1.3368 | 1.9451 | H3 | 1.3368 | 1.9451 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | S1 | H3 | 93.355 |
Electronic state