Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -275.075468 |
Energy at 298.15K | -275.073573 |
HF Energy | -274.453483 |
Nuclear repulsion energy | 93.619668 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 2501 | 2388 | ||||
2 | Σg | 774 | 739 | ||||
3 | Σu | 1357 | 1295 | ||||
4 | Πg | 70 | 66 | ||||
4 | Πg | 70 | 66 | ||||
5 | Πu | 267 | 255 | ||||
5 | Πu | 267 | 255 |
B |
---|
0.11476 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.602 |
C2 | 0.000 | 0.000 | -0.602 |
F3 | 0.000 | 0.000 | 1.907 |
F4 | 0.000 | 0.000 | -1.907 |
C1 | C2 | F3 | F4 | |
---|---|---|---|---|
C1 | 1.2040 | 1.3051 | 2.5091 | C2 | 1.2040 | 2.5091 | 1.3051 | F3 | 1.3051 | 2.5091 | 3.8142 | F4 | 2.5091 | 1.3051 | 3.8142 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 180.000 | C2 | C1 | F3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.270 | |||
2 | C | 0.270 | |||
3 | F | -0.270 | |||
4 | F | -0.270 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 82.638 |
---|---|
(<r2>)1/2 | 9.091 |