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 | -76.411451 |
Energy at 298.15K | |
HF Energy | -76.158623 |
Nuclear repulsion energy | 19.703316 |
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 | 3425 | 3425 | ||||
2 | Σ | 1971 | 1971 | ||||
3 | Π | 254i | 254i | ||||
3 | Π | 254i | 254i |
B |
---|
1.40684 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.488 |
C2 | 0.000 | 0.000 | 0.750 |
H3 | 0.000 | 0.000 | -1.568 |
C1 | C2 | H3 | |
---|---|---|---|
C1 | 1.2378 | 1.0796 | C2 | 1.2378 | 2.3173 | H3 | 1.0796 | 2.3173 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | C1 | H3 | 180.000 |