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 | C2V | 2B1 |
hartrees | |
---|---|
Energy at 0K | -254.376759 |
Energy at 298.15K | -254.377680 |
HF Energy | -254.376759 |
Nuclear repulsion energy | 69.319853 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1089 | 1054 | 63.36 | |||
2 | A1 | 572 | 553 | 0.50 | |||
3 | B2 | 926 | 896 | 276.79 |
A | B | C |
---|---|---|
2.33789 | 0.39158 | 0.33540 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.587 |
F2 | 0.000 | 1.068 | -0.228 |
F3 | 0.000 | -1.068 | -0.228 |
N1 | F2 | F3 | |
---|---|---|---|
N1 | 1.3442 | 1.3442 | F2 | 1.3442 | 2.1367 | F3 | 1.3442 | 2.1367 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | N1 | F3 | 105.266 |