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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -375.337884 |
Energy at 298.15K | -375.339648 |
HF Energy | -374.569429 |
Nuclear repulsion energy | 172.480547 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3311 | 3134 | 5.59 | |||
2 | A' | 1904 | 1802 | 56.05 | |||
3 | A' | 1433 | 1357 | 125.55 | |||
4 | A' | 1328 | 1257 | 164.82 | |||
5 | A' | 1209 | 1145 | 111.24 | |||
6 | A' | 960 | 908 | 60.47 | |||
7 | A' | 625 | 592 | 3.76 | |||
8 | A' | 485 | 459 | 2.82 | |||
9 | A' | 229 | 217 | 5.04 | |||
10 | A" | 782 | 740 | 27.41 | |||
11 | A" | 552 | 523 | 2.52 | |||
12 | A" | 311 | 295 | 6.45 |
A | B | C |
---|---|---|
0.35018 | 0.12824 | 0.09386 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.435 | 0.000 |
C2 | -0.718 | -0.681 | 0.000 |
F3 | 1.326 | 0.478 | 0.000 |
F4 | -0.543 | 1.646 | 0.000 |
F5 | -0.104 | -1.881 | 0.000 |
H6 | -1.800 | -0.706 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3267 | 1.3265 | 1.3270 | 2.3179 | 2.1312 | C2 | 1.3267 | 2.3496 | 2.3332 | 1.3477 | 1.0827 | F3 | 1.3265 | 2.3496 | 2.2033 | 2.7587 | 3.3429 | F4 | 1.3270 | 2.3332 | 2.2033 | 3.5536 | 2.6665 | F5 | 2.3179 | 1.3477 | 2.7587 | 3.5536 | 2.0634 | H6 | 2.1312 | 1.0827 | 3.3429 | 2.6665 | 2.0634 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.153 | C1 | C2 | H6 | 124.068 | |
C2 | C1 | F3 | 124.641 | C2 | C1 | F4 | 123.097 | |
F3 | C1 | F4 | 112.262 | F5 | C2 | H6 | 115.778 |