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 | -275.058279 |
Energy at 298.15K | -275.056965 |
HF Energy | -274.454757 |
Nuclear repulsion energy | 93.970574 |
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 | 2527 | 2381 | 0.00 | |||
2 | Σg | 787 | 742 | 0.00 | |||
3 | Σu | 1381 | 1301 | 271.25 | |||
4 | Πg | 238 | 224 | 0.00 | |||
4 | Πg | 238 | 224 | 0.00 | |||
5 | Πu | 280 | 264 | 0.58 | |||
5 | Πu | 280 | 264 | 0.58 |
B |
---|
0.11559 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.600 |
C2 | 0.000 | 0.000 | -0.600 |
F3 | 0.000 | 0.000 | 1.900 |
F4 | 0.000 | 0.000 | -1.900 |
C1 | C2 | F3 | F4 | |
---|---|---|---|---|
C1 | 1.2004 | 1.3000 | 2.5003 | C2 | 1.2004 | 2.5003 | 1.3000 | F3 | 1.3000 | 2.5003 | 3.8003 | F4 | 2.5003 | 1.3000 | 3.8003 |
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 | 0.266 | |||
2 | C | 0.266 | |||
3 | F | -0.266 | |||
4 | F | -0.266 |
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> | 82.101 |
---|---|
(<r2>)1/2 | 9.061 |