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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -224.656710 |
Energy at 298.15K | -224.656465 |
HF Energy | -224.656710 |
Nuclear repulsion energy | 54.982504 |
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 | 1142 | 1102 | 99.01 | |||
2 | A1 | 511 | 493 | 20.55 | |||
3 | B2 | 1394 | 1345 | 359.79 |
A | B | C |
---|---|---|
4.71888 | 0.33915 | 0.31641 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.506 |
F2 | 0.000 | 1.144 | -0.141 |
F3 | 0.000 | -1.144 | -0.141 |
B1 | F2 | F3 | |
---|---|---|---|
B1 | 1.3140 | 1.3140 | F2 | 1.3140 | 2.2875 | F3 | 1.3140 | 2.2875 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | B1 | F3 | 121.014 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | 0.687 | |||
2 | F | -0.343 | |||
3 | F | -0.343 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.250 | 0.250 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.759 | 0.000 | 0.000 |
y | 0.000 | 2.944 | 0.000 |
z | 0.000 | 0.000 | 2.608 |
<r2> | 35.135 |
---|---|
(<r2>)1/2 | 5.927 |