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 | -4833.419074 |
Energy at 298.15K | -4833.415171 |
HF Energy | -4833.051899 |
Nuclear repulsion energy | 310.182512 |
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 | 409 | 385 | 0.00 | |||
2 | Σu | 1414 | 1333 | 844.22 | |||
3 | Πu | 428 | 403 | 7.45 | |||
3 | Πu | 428 | 403 | 7.45 |
B |
---|
0.03727 |
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 | 1.682 |
Se3 | 0.000 | 0.000 | -1.682 |
C1 | Se2 | Se3 | |
---|---|---|---|
C1 | 1.6821 | 1.6821 | Se2 | 1.6821 | 3.3643 | Se3 | 1.6821 | 3.3643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se2 | C1 | Se3 | 180.000 |