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 | -351.051672 |
Energy at 298.15K | |
HF Energy | -350.135982 |
Nuclear repulsion energy | 164.189644 |
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 | 2420 | 2327 | ||||
2 | Σg | 1428 | 1374 | ||||
3 | Σg | 550 | 529 | ||||
4 | Σu | 2310 | 2222 | ||||
5 | Σu | 1068 | 1027 | ||||
6 | Πg | 496 | 477 | ||||
6 | Πg | 496 | 477 | ||||
7 | Πg | 288 | 277 | ||||
7 | Πg | 288 | 277 | ||||
8 | Πu | 331 | 319 | ||||
8 | Πu | 331 | 319 | ||||
9 | Πu | 117 | 112 | ||||
9 | Πu | 117 | 112 |
B |
---|
0.03452 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.689 |
C2 | 0.000 | 0.000 | -0.689 |
C3 | 0.000 | 0.000 | 1.906 |
C4 | 0.000 | 0.000 | -1.906 |
F5 | 0.000 | 0.000 | 3.202 |
F6 | 0.000 | 0.000 | -3.202 |
C1 | C2 | C3 | C4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3786 | 1.2168 | 2.5954 | 2.5132 | 3.8918 | C2 | 1.3786 | 2.5954 | 1.2168 | 3.8918 | 2.5132 | C3 | 1.2168 | 2.5954 | 3.8122 | 1.2964 | 5.1086 | C4 | 2.5954 | 1.2168 | 3.8122 | 5.1086 | 1.2964 | F5 | 2.5132 | 3.8918 | 1.2964 | 5.1086 | 6.4050 | F6 | 3.8918 | 2.5132 | 5.1086 | 1.2964 | 6.4050 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 180.000 | C1 | C3 | F5 | 180.000 | |
C2 | C1 | C3 | 180.000 | C2 | C4 | F6 | 180.000 |