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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -934.702247 |
Energy at 298.15K | -934.705509 |
HF Energy | -933.569759 |
Nuclear repulsion energy | 421.109559 |
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 | 3239 | 3018 | 4.17 | |||
2 | A | 1455 | 1356 | 41.02 | |||
3 | A | 1376 | 1282 | 7.03 | |||
4 | A | 1359 | 1266 | 164.62 | |||
5 | A | 1278 | 1190 | 277.43 | |||
6 | A | 1228 | 1144 | 220.73 | |||
7 | A | 1155 | 1076 | 118.82 | |||
8 | A | 927 | 863 | 85.17 | |||
9 | A | 852 | 794 | 30.39 | |||
10 | A | 707 | 658 | 39.02 | |||
11 | A | 580 | 540 | 4.74 | |||
12 | A | 533 | 496 | 9.56 | |||
13 | A | 461 | 429 | 3.03 | |||
14 | A | 388 | 362 | 0.99 | |||
15 | A | 330 | 307 | 0.88 | |||
16 | A | 243 | 227 | 2.74 | |||
17 | A | 192 | 179 | 1.76 | |||
18 | A | 85 | 79 | 0.33 |
A | B | C |
---|---|---|
0.10549 | 0.05957 | 0.04842 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.448 | 0.481 | -0.473 |
C2 | -0.855 | -0.172 | -0.001 |
H3 | 0.437 | 0.549 | -1.557 |
F4 | 0.515 | 1.727 | 0.069 |
Cl5 | 1.836 | -0.481 | 0.021 |
F6 | -0.892 | -0.284 | 1.326 |
F7 | -1.884 | 0.587 | -0.400 |
F8 | -0.984 | -1.388 | -0.546 |
C1 | C2 | H3 | F4 | Cl5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5315 | 1.0859 | 1.3602 | 1.7599 | 2.3697 | 2.3355 | 2.3548 | C2 | 1.5315 | 2.1468 | 2.3423 | 2.7083 | 1.3322 | 1.3402 | 1.3382 | H3 | 1.0859 | 2.1468 | 2.0090 | 2.3470 | 3.2817 | 2.5937 | 2.6057 | F4 | 1.3602 | 2.3423 | 2.0090 | 2.5734 | 2.7571 | 2.6970 | 3.5103 | Cl5 | 1.7599 | 2.7083 | 2.3470 | 2.5734 | 3.0302 | 3.8934 | 3.0154 | F6 | 2.3697 | 1.3322 | 3.2817 | 2.7571 | 3.0302 | 2.1732 | 2.1750 | F7 | 2.3355 | 1.3402 | 2.5937 | 2.6970 | 3.8934 | 2.1732 | 2.1754 | F8 | 2.3548 | 1.3382 | 2.6057 | 3.5103 | 3.0154 | 2.1750 | 2.1754 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 111.501 | C1 | C2 | F7 | 108.653 | |
C1 | C2 | F8 | 110.110 | C2 | C1 | H3 | 109.020 | |
C2 | C1 | F4 | 108.049 | C2 | C1 | Cl5 | 110.552 | |
H3 | C1 | F4 | 109.926 | H3 | C1 | Cl5 | 108.796 | |
F4 | C1 | Cl5 | 110.480 | F6 | C2 | F7 | 108.821 | |
F6 | C2 | F8 | 109.073 | F7 | C2 | F8 | 108.628 |