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 | C*V | 2Σ |
hartrees | |
---|---|
Energy at 0K | -76.399313 |
Energy at 298.15K | -76.398182 |
HF Energy | -76.175388 |
Nuclear repulsion energy | 20.589422 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 3580 | 3348 | 55.64 | |||
2 | Σ | 2413 | 2257 | 6.21 | |||
3 | Π | 753 | 704 | 18.46 | |||
3 | Π | 753 | 704 | 18.46 |
B |
---|
1.53922 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.462 |
C2 | 0.000 | 0.000 | 0.716 |
H3 | 0.000 | 0.000 | -1.522 |
C1 | C2 | H3 | |
---|---|---|---|
C1 | 1.1777 | 1.0603 | C2 | 1.1777 | 2.2380 | H3 | 1.0603 | 2.2380 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | C1 | H3 | 180.000 |