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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -311.921117 |
Energy at 298.15K | |
HF Energy | -311.489715 |
Nuclear repulsion energy | 66.300607 |
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 | 911 | 911 | ||||
2 | A1 | 416 | 416 | ||||
3 | B2 | 437 | 437 |
A | B | C |
---|---|---|
1.05429 | 0.29078 | 0.22792 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.234 |
O2 | 0.000 | 0.707 | -0.848 |
O3 | 0.000 | -0.707 | -0.848 |
Na1 | O2 | O3 | |
---|---|---|---|
Na1 | 2.1986 | 2.1986 | O2 | 2.1986 | 1.4140 | O3 | 2.1986 | 1.4140 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | O3 | 71.242 | Na1 | O3 | O2 | 71.242 | |
O2 | Na1 | O3 | 37.515 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Na | 0.901 | |||
2 | O | -0.450 | |||
3 | O | -0.450 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 45.518 |
---|---|
(<r2>)1/2 | 6.747 |