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 | -571.077994 |
Energy at 298.15K | -571.081418 |
HF Energy | -570.409535 |
Nuclear repulsion energy | 356.565388 |
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' | 3283 | 3090 | 17.57 | |||
2 | A' | 1545 | 1455 | 9.90 | |||
3 | A' | 1417 | 1334 | 149.62 | |||
4 | A' | 1309 | 1232 | 181.20 | |||
5 | A' | 1181 | 1111 | 77.71 | |||
6 | A' | 904 | 851 | 53.19 | |||
7 | A' | 723 | 680 | 40.08 | |||
8 | A' | 566 | 533 | 25.95 | |||
9 | A' | 518 | 488 | 17.95 | |||
10 | A' | 363 | 342 | 0.19 | |||
11 | A' | 240 | 226 | 6.95 | |||
12 | A" | 1502 | 1414 | 24.28 | |||
13 | A" | 1367 | 1286 | 270.25 | |||
14 | A" | 1253 | 1180 | 59.73 | |||
15 | A" | 594 | 559 | 3.10 | |||
16 | A" | 416 | 392 | 3.05 | |||
17 | A" | 201 | 189 | 4.75 | |||
18 | A" | 76 | 71 | 1.14 |
A | B | C |
---|---|---|
0.11792 | 0.08079 | 0.06629 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.121 | -0.590 | 0.000 |
C2 | -0.610 | 0.730 | 0.000 |
F3 | 1.463 | -0.423 | 0.000 |
F4 | -0.238 | -1.298 | 1.104 |
F5 | -0.238 | -1.298 | -1.104 |
F6 | -0.238 | 1.432 | -1.124 |
F7 | -0.238 | 1.432 | 1.124 |
H8 | -1.677 | 0.561 | 0.000 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5090 | 1.3534 | 1.3590 | 1.3590 | 2.3415 | 2.3415 | 2.1346 | C2 | 1.5090 | 2.3728 | 2.3385 | 2.3385 | 1.3771 | 1.3771 | 1.0796 | F3 | 1.3534 | 2.3728 | 2.2085 | 2.2085 | 2.7567 | 2.7567 | 3.2909 | F4 | 1.3590 | 2.3385 | 2.2085 | 2.2070 | 3.5237 | 2.7302 | 2.5972 | F5 | 1.3590 | 2.3385 | 2.2085 | 2.2070 | 2.7302 | 3.5237 | 2.5972 | F6 | 2.3415 | 1.3771 | 2.7567 | 3.5237 | 2.7302 | 2.2485 | 2.0233 | F7 | 2.3415 | 1.3771 | 2.7567 | 2.7302 | 3.5237 | 2.2485 | 2.0233 | H8 | 2.1346 | 1.0796 | 3.2909 | 2.5972 | 2.5972 | 2.0233 | 2.0233 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.365 | C1 | C2 | F7 | 108.365 | |
C1 | C2 | H8 | 109.993 | C2 | C1 | F3 | 111.871 | |
C2 | C1 | F4 | 109.140 | C2 | C1 | F5 | 109.140 | |
F3 | C1 | F4 | 109.022 | F3 | C1 | F5 | 109.022 | |
F4 | C1 | F5 | 108.588 | F6 | C2 | F7 | 109.454 | |
F6 | C2 | H8 | 110.308 | F7 | C2 | H8 | 110.308 |