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 | -376.803332 |
Energy at 298.15K | |
HF Energy | -375.836639 |
Nuclear repulsion energy | 188.473226 |
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 | 3159 | 3081 | ||||
2 | A | 3128 | 3050 | ||||
3 | A | 3083 | 3007 | ||||
4 | A | 1477 | 1441 | ||||
5 | A | 1438 | 1403 | ||||
6 | A | 1369 | 1335 | ||||
7 | A | 1315 | 1283 | ||||
8 | A | 1241 | 1211 | ||||
9 | A | 1151 | 1122 | ||||
10 | A | 1118 | 1090 | ||||
11 | A | 1065 | 1039 | ||||
12 | A | 1039 | 1014 | ||||
13 | A | 892 | 870 | ||||
14 | A | 553 | 539 | ||||
15 | A | 464 | 453 | ||||
16 | A | 412 | 402 | ||||
17 | A | 236 | 230 | ||||
18 | A | 119 | 116 |
A | B | C |
---|---|---|
0.29568 | 0.11881 | 0.09158 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.770 | -0.607 | -0.289 |
C2 | 0.464 | 0.019 | 0.337 |
F3 | -1.899 | 0.106 | 0.152 |
F4 | 1.557 | -0.761 | -0.009 |
F5 | 0.674 | 1.278 | -0.185 |
H6 | -0.711 | -0.538 | -1.387 |
H7 | -0.868 | -1.655 | 0.038 |
H8 | 0.422 | 0.106 | 1.435 |
C1 | C2 | F3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5192 | 1.4061 | 2.3495 | 2.3770 | 1.1019 | 1.1021 | 2.2137 | C2 | 1.5192 | 2.3724 | 1.3865 | 1.3791 | 2.1595 | 2.1604 | 1.1018 | F3 | 1.4061 | 2.3724 | 3.5673 | 2.8476 | 2.0479 | 2.0436 | 2.6525 | F4 | 2.3495 | 1.3865 | 3.5673 | 2.2289 | 2.6635 | 2.5858 | 2.0304 | F5 | 2.3770 | 1.3791 | 2.8476 | 2.2289 | 2.5805 | 3.3213 | 2.0154 | H6 | 1.1019 | 2.1595 | 2.0479 | 2.6635 | 2.5805 | 1.8178 | 3.1080 | H7 | 1.1021 | 2.1604 | 2.0436 | 2.5858 | 3.3213 | 1.8178 | 2.5914 | H8 | 2.2137 | 1.1018 | 2.6525 | 2.0304 | 2.0154 | 3.1080 | 2.5914 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.827 | C1 | C2 | F5 | 110.104 | |
C1 | C2 | H8 | 114.324 | C2 | C1 | F3 | 108.329 | |
C2 | C1 | H6 | 109.930 | C2 | C1 | H7 | 109.990 | |
F3 | C1 | H6 | 108.877 | F3 | C1 | H7 | 108.522 | |
F4 | C2 | F5 | 107.401 | F4 | C2 | H8 | 108.832 | |
F5 | C2 | H8 | 108.134 | H6 | C1 | H7 | 111.128 |