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 | -4837.862023 |
Energy at 298.15K | -4837.857914 |
HF Energy | -4837.462706 |
Nuclear repulsion energy | 307.108916 |
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 | 393 | 376 | 0.00 | |||
2 | Σu | 1368 | 1309 | 752.29 | |||
3 | Πu | 332 | 318 | 5.57 | |||
3 | Πu | 332 | 318 | 5.57 |
B |
---|
0.03654 |
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 | 1.699 |
Se3 | 0.000 | 0.000 | -1.699 |
C1 | Se2 | Se3 | |
---|---|---|---|
C1 | 1.6990 | 1.6990 | Se2 | 1.6990 | 3.3979 | Se3 | 1.6990 | 3.3979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se2 | C1 | Se3 | 180.000 |