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 | D*H | 3Σg |
hartrees | |
---|---|
Energy at 0K | -4795.780549 |
Energy at 298.15K | |
HF Energy | -4795.500954 |
Nuclear repulsion energy | 284.978003 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 417 | 417 | 0.00 |
B |
---|
0.09156 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 1.073 |
Se2 | 0.000 | 0.000 | -1.073 |
Se1 | Se2 | |
---|---|---|
Se1 | 2.1465 | Se2 | 2.1465 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Se | 0.000 | |||
2 | Se | 0.000 |
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> | 100.721 |
---|---|
(<r2>)1/2 | 10.036 |