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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -460.573706 |
Energy at 298.15K | -460.573762 |
HF Energy | -460.555304 |
Nuclear repulsion energy | 6.842758 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2699 | 2699 | 0.00 |
B |
---|
9.95665 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.073 |
H2 | 0.000 | 0.000 | -1.242 |
Cl1 | H2 | |
---|---|---|
Cl1 | 1.3147 | H2 | 1.3147 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.208 | |||
2 | H | 0.208 |
x | y | z | |
---|---|---|---|
x | 0.339 | 0.000 | 0.000 |
y | 0.000 | 0.339 | 0.000 |
z | 0.000 | 0.000 | 1.964 |
<r2> | 9.546 |
---|---|
(<r2>)1/2 | 3.090 |