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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -4814.851479 |
Energy at 298.15K | -4814.847257 |
HF Energy | -4814.602604 |
Nuclear repulsion energy | 296.522887 |
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 | 324 | 314 | ||||
2 | Σu | 1286 | 1247 | ||||
3 | Πu | 319 | 309 | ||||
3 | Πu | 319 | 309 |
B |
---|
0.03407 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
Se2 | 0.000 | 0.000 | 1.760 |
Se3 | 0.000 | 0.000 | -1.760 |
C1 | Se2 | Se3 | |
---|---|---|---|
C1 | 1.7596 | 1.7596 | Se2 | 1.7596 | 3.5191 | Se3 | 1.7596 | 3.5191 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se2 | C1 | Se3 | 180.000 |