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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -535.203522 |
Energy at 298.15K | -535.204620 |
HF Energy | -534.851345 |
Nuclear repulsion energy | 50.599587 |
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' | 3911 | 3643 | 77.38 | |||
2 | A' | 1288 | 1200 | 42.75 | |||
3 | A' | 754 | 703 | 5.03 |
A | B | C |
---|---|---|
20.63386 | 0.49342 | 0.48189 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.036 | 1.111 | 0.000 |
H2 | -0.901 | 1.340 | 0.000 |
Cl3 | 0.036 | -0.601 | 0.000 |
O1 | H2 | Cl3 | |
---|---|---|---|
O1 | 0.9647 | 1.7120 | H2 | 0.9647 | 2.1556 | Cl3 | 1.7120 | 2.1556 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | Cl3 | 103.748 |