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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -337.423449 |
Energy at 298.15K | -337.424391 |
HF Energy | -337.189425 |
Nuclear repulsion energy | 123.887349 |
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 | 1096 | 1096 | 47.98 | |||
2 | A1 | 702 | 702 | 15.19 | |||
3 | E | 1267 | 1267 | 372.92 | |||
3 | E | 1267 | 1267 | 372.97 | |||
4 | E | 511 | 511 | 1.81 | |||
4 | E | 511 | 511 | 1.81 |
A | B | C |
---|---|---|
0.36067 | 0.36067 | 0.18666 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.327 |
F2 | 0.000 | 1.259 | -0.073 |
F3 | 1.090 | -0.629 | -0.073 |
F4 | -1.090 | -0.629 | -0.073 |
C1 | F2 | F3 | F4 | |
---|---|---|---|---|
C1 | 1.3207 | 1.3207 | 1.3207 | F2 | 1.3207 | 2.1803 | 2.1803 | F3 | 1.3207 | 2.1803 | 2.1803 | F4 | 1.3207 | 2.1803 | 2.1803 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | F3 | 111.258 | F2 | C1 | F4 | 111.258 | |
F3 | C1 | F4 | 111.258 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.595 | |||
2 | F | -0.198 | |||
3 | F | -0.198 | |||
4 | F | -0.198 |
x | y | z | |
---|---|---|---|
x | 2.005 | 0.000 | 0.000 |
y | 0.000 | 2.005 | -0.000 |
z | 0.000 | -0.000 | 1.339 |
<r2> | 56.280 |
---|---|
(<r2>)1/2 | 7.502 |