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 | -274.792095 |
Energy at 298.15K | -274.790488 |
HF Energy | -274.359368 |
Nuclear repulsion energy | 91.594526 |
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 | 2489 | 2388 | 0.00 | |||
2 | Ag | 722 | 693 | 0.00 | |||
3 | Ag | 113 | 108 | 0.00 | |||
4 | Au | 226 | 217 | 3.10 | |||
5 | Bu | 1260 | 1209 | 127.22 | |||
6 | Bu | 229 | 219 | 3.20 |
A | B | C |
---|---|---|
574.58508 | 0.11013 | 0.11011 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.028 | 0.602 | 0.000 |
C2 | 0.028 | -0.602 | 0.000 |
F3 | 0.028 | 1.949 | 0.000 |
F4 | -0.028 | -1.949 | 0.000 |
C1 | C2 | F3 | F4 | |
---|---|---|---|---|
C1 | 1.2057 | 1.3479 | 2.5513 | C2 | 1.2057 | 2.5513 | 1.3479 | F3 | 1.3479 | 2.5513 | 3.8985 | F4 | 2.5513 | 1.3479 | 3.8985 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 175.046 | C2 | C1 | F3 | 175.046 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.365 | |||
2 | C | 0.365 | |||
3 | F | -0.365 | |||
4 | F | -0.365 |
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 |