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 | -353.680217 |
Energy at 298.15K | |
HF Energy | -352.675544 |
Nuclear repulsion energy | 133.270948 |
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 | 660 | 644 | ||||
2 | A1 | 1063 | 1036 | ||||
3 | E | 502 | 489 | ||||
3 | E | 503 | 490 | ||||
4 | E | 949 | 925 | ||||
4 | E | 949 | 925 |
A | B | C |
---|---|---|
0.35664 | 0.35664 | 0.19542 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.482 |
F2 | 0.000 | 1.230 | -0.125 |
F3 | 1.065 | -0.615 | -0.125 |
F4 | -1.065 | -0.615 | -0.125 |
N1 | F2 | F3 | F4 | |
---|---|---|---|---|
N1 | 1.3717 | 1.3717 | 1.3717 | F2 | 1.3717 | 2.1308 | 2.1308 | F3 | 1.3717 | 2.1308 | 2.1308 | F4 | 1.3717 | 2.1308 | 2.1308 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | N1 | F3 | 101.922 | F2 | N1 | F4 | 101.922 | |
F3 | N1 | F4 | 101.923 |