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 | -475.667723 |
Energy at 298.15K | -475.671817 |
HF Energy | -474.679445 |
Nuclear repulsion energy | 271.907293 |
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' | 3186 | 2968 | 10.86 | |||
2 | A' | 1555 | 1449 | 6.96 | |||
3 | A' | 1504 | 1401 | 18.90 | |||
4 | A' | 1355 | 1263 | 142.76 | |||
5 | A' | 1245 | 1160 | 279.04 | |||
6 | A' | 1150 | 1071 | 92.91 | |||
7 | A' | 866 | 807 | 20.01 | |||
8 | A' | 671 | 626 | 36.20 | |||
9 | A' | 552 | 514 | 10.76 | |||
10 | A' | 416 | 388 | 0.89 | |||
11 | A' | 222 | 207 | 3.64 | |||
12 | A" | 3259 | 3036 | 6.29 | |||
13 | A" | 1362 | 1269 | 157.20 | |||
14 | A" | 1247 | 1161 | 80.71 | |||
15 | A" | 1016 | 947 | 57.98 | |||
16 | A" | 534 | 497 | 3.22 | |||
17 | A" | 359 | 335 | 1.57 | |||
18 | A" | 120 | 111 | 7.02 |
A | B | C |
---|---|---|
0.17724 | 0.09316 | 0.09192 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.362 | 0.197 | 0.000 |
C2 | -1.155 | 0.236 | 0.000 |
F3 | 0.834 | 1.458 | 0.000 |
F4 | 0.834 | -0.432 | 1.085 |
F5 | 0.834 | -0.432 | -1.085 |
F6 | -1.642 | -1.051 | 0.000 |
H7 | -1.491 | 0.757 | 0.893 |
H8 | -1.491 | 0.757 | -0.893 |
C1 | C2 | F3 | F4 | F5 | F6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5178 | 1.3465 | 1.3399 | 1.3399 | 2.3612 | 2.1321 | 2.1321 | C2 | 1.5178 | 2.3344 | 2.3619 | 2.3619 | 1.3761 | 1.0875 | 1.0875 | F3 | 1.3465 | 2.3344 | 2.1793 | 2.1793 | 3.5252 | 2.5873 | 2.5873 | F4 | 1.3399 | 2.3619 | 2.1793 | 2.1704 | 2.7734 | 2.6180 | 3.2760 | F5 | 1.3399 | 2.3619 | 2.1793 | 2.1704 | 2.7734 | 3.2760 | 2.6180 | F6 | 2.3612 | 1.3761 | 3.5252 | 2.7734 | 2.7734 | 2.0225 | 2.0225 | H7 | 2.1321 | 1.0875 | 2.5873 | 2.6180 | 3.2760 | 2.0225 | 1.7869 | H8 | 2.1321 | 1.0875 | 2.5873 | 3.2760 | 2.6180 | 2.0225 | 1.7869 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 109.263 | C1 | C2 | H7 | 108.725 | |
C1 | C2 | H8 | 108.725 | C2 | C1 | F3 | 109.029 | |
C2 | C1 | F4 | 111.339 | C2 | C1 | F5 | 111.339 | |
F3 | C1 | F4 | 108.435 | F3 | C1 | F5 | 108.435 | |
F4 | C1 | F5 | 108.178 | F6 | C2 | H7 | 109.808 | |
F6 | C2 | H8 | 109.808 | H7 | C2 | H8 | 110.481 |