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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -353.255911 |
Energy at 298.15K | |
HF Energy | -352.530025 |
Nuclear repulsion energy | 131.663923 |
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 | 637 | 604 | ||||
2 | A1 | 1043 | 990 | ||||
3 | E | 480 | 455 | ||||
3 | E | 480 | 455 | ||||
4 | E | 951 | 902 | ||||
4 | E | 951 | 902 |
A | B | C |
---|---|---|
0.34823 | 0.34823 | 0.19119 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.492 |
F2 | 0.000 | 1.244 | -0.128 |
F3 | 1.077 | -0.622 | -0.128 |
F4 | -1.077 | -0.622 | -0.128 |
N1 | F2 | F3 | F4 | |
---|---|---|---|---|
N1 | 1.3898 | 1.3898 | 1.3898 | F2 | 1.3898 | 2.1543 | 2.1543 | F3 | 1.3898 | 2.1543 | 2.1543 | F4 | 1.3898 | 2.1543 | 2.1543 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | N1 | F3 | 101.619 | F2 | N1 | F4 | 101.619 | |
F3 | N1 | F4 | 101.619 |