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 | 1Σ |
hartrees | |
---|---|
Energy at 0K | -192.275863 |
Energy at 298.15K | -192.275235 |
HF Energy | -191.652859 |
Nuclear repulsion energy | 56.136675 |
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 | 2154 | 2045 | 0.48 | |||
2 | Σ | 999 | 948 | 67.85 | |||
3 | Π | 263 | 250 | 0.00 | |||
3 | Π | 263 | 250 | 0.00 |
B |
---|
0.36547 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.389 |
N2 | 0.000 | 0.000 | -0.207 |
F3 | 0.000 | 0.000 | 1.086 |
C1 | N2 | F3 | |
---|---|---|---|
C1 | 1.1820 | 2.4748 | N2 | 1.1820 | 1.2928 | F3 | 2.4748 | 1.2928 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | F3 | 180.000 |