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 | 1Σg |
hartrees | |
---|---|
Energy at 0K | -678.144860 |
Energy at 298.15K | -678.145369 |
HF Energy | -677.964849 |
Nuclear repulsion energy | 57.212637 |
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 | 490 | 468 | 0.00 |
B |
---|
0.25133 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 1.041 |
P2 | 0.000 | 0.000 | -1.041 |
P1 | P2 | |
---|---|---|
P1 | 2.0811 | P2 | 2.0811 |
Electronic state