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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -274.799440 |
Energy at 298.15K | -274.797968 |
HF Energy | -274.357571 |
Nuclear repulsion energy | 91.410716 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 2440 | 2351 | 0.00 | |||
2 | Ag | 719 | 692 | 0.00 | |||
3 | Ag | 195 | 188 | 0.00 | |||
4 | Au | 225 | 217 | 2.54 | |||
5 | Bu | 1248 | 1202 | 124.03 | |||
6 | Bu | 234 | 225 | 3.08 |
A | B | C |
---|---|---|
142.43797 | 0.11003 | 0.10994 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.055 | 0.603 | 0.000 |
C2 | 0.055 | -0.603 | 0.000 |
F3 | 0.055 | 1.950 | 0.000 |
F4 | -0.055 | -1.950 | 0.000 |
C1 | C2 | F3 | F4 | |
---|---|---|---|---|
C1 | 1.2113 | 1.3509 | 2.5526 | C2 | 1.2113 | 2.5526 | 1.3509 | F3 | 1.3509 | 2.5526 | 3.9006 | F4 | 2.5526 | 1.3509 | 3.9006 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 170.076 | C2 | C1 | F3 | 170.076 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.362 | |||
2 | C | 0.362 | |||
3 | F | -0.362 | |||
4 | F | -0.362 |
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |