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 | -835.648956 |
Energy at 298.15K | -835.652898 |
HF Energy | -834.711675 |
Nuclear repulsion energy | 322.984581 |
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' | 3198 | 2989 | 7.73 | |||
2 | A' | 1529 | 1429 | 19.55 | |||
3 | A' | 1428 | 1335 | 61.21 | |||
4 | A' | 1338 | 1251 | 136.99 | |||
5 | A' | 1226 | 1146 | 245.53 | |||
6 | A' | 892 | 834 | 27.71 | |||
7 | A' | 834 | 779 | 15.93 | |||
8 | A' | 647 | 605 | 25.64 | |||
9 | A' | 539 | 503 | 6.09 | |||
10 | A' | 365 | 341 | 0.63 | |||
11 | A' | 191 | 178 | 1.59 | |||
12 | A" | 3277 | 3062 | 0.24 | |||
13 | A" | 1367 | 1277 | 146.82 | |||
14 | A" | 1180 | 1102 | 102.65 | |||
15 | A" | 956 | 893 | 11.32 | |||
16 | A" | 532 | 497 | 2.05 | |||
17 | A" | 358 | 334 | 1.14 | |||
18 | A" | 110 | 103 | 2.99 |
A | B | C |
---|---|---|
0.17601 | 0.06009 | 0.05952 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.860 | 0.486 | 0.000 |
C2 | 0.647 | 0.426 | 0.000 |
Cl3 | -1.577 | -1.126 | 0.000 |
H4 | -1.179 | 1.020 | 0.888 |
H5 | -1.179 | 1.020 | -0.888 |
F6 | 1.128 | 1.690 | 0.000 |
F7 | 1.128 | -0.199 | 1.088 |
F8 | 1.128 | -0.199 | -1.088 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5079 | 1.7642 | 1.0847 | 1.0847 | 2.3240 | 2.3667 | 2.3667 | C2 | 1.5079 | 2.7125 | 2.1158 | 2.1158 | 1.3521 | 1.3437 | 1.3437 | Cl3 | 1.7642 | 2.7125 | 2.3567 | 2.3567 | 3.9050 | 3.0594 | 3.0594 | H4 | 1.0847 | 2.1158 | 2.3567 | 1.7761 | 2.5612 | 2.6169 | 3.2730 | H5 | 1.0847 | 2.1158 | 2.3567 | 1.7761 | 2.5612 | 3.2730 | 2.6169 | F6 | 2.3240 | 1.3521 | 3.9050 | 2.5612 | 2.5612 | 2.1799 | 2.1799 | F7 | 2.3667 | 1.3437 | 3.0594 | 2.6169 | 3.2730 | 2.1799 | 2.1757 | F8 | 2.3667 | 1.3437 | 3.0594 | 3.2730 | 2.6169 | 2.1799 | 2.1757 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.580 | C1 | C2 | F7 | 112.067 | |
C1 | C2 | F8 | 112.067 | C2 | C1 | Cl3 | 111.753 | |
C2 | C1 | H4 | 108.281 | C2 | C1 | H5 | 108.281 | |
Cl3 | C1 | H4 | 109.300 | Cl3 | C1 | H5 | 109.300 | |
H4 | C1 | H5 | 109.906 | F6 | C2 | F7 | 107.927 | |
F6 | C2 | F8 | 107.927 | F7 | C2 | F8 | 108.113 |