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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1197.050077 |
Energy at 298.15K | -1197.053525 |
HF Energy | -1196.718379 |
Nuclear repulsion energy | 374.996651 |
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 | 3038 | 0.06 | |||
2 | A | 1387 | 1334 | 4.04 | |||
3 | A | 1278 | 1229 | 8.21 | |||
4 | A | 1128 | 1085 | 68.03 | |||
5 | A | 1050 | 1010 | 199.98 | |||
6 | A | 825 | 794 | 95.85 | |||
7 | A | 454 | 437 | 0.82 | |||
8 | A | 309 | 297 | 1.17 | |||
9 | A | 165 | 159 | 0.36 | |||
10 | A | 77 | 74 | 0.62 | |||
11 | B | 3169 | 3048 | 6.39 | |||
12 | B | 1323 | 1272 | 5.84 | |||
13 | B | 1222 | 1176 | 21.97 | |||
14 | B | 1049 | 1009 | 27.81 | |||
15 | B | 816 | 785 | 93.33 | |||
16 | B | 430 | 414 | 11.00 | |||
17 | B | 383 | 369 | 7.60 | |||
18 | B | 332 | 319 | 9.84 |
A | B | C |
---|---|---|
0.09690 | 0.05974 | 0.03844 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.226 | 0.730 | 0.398 |
C2 | 0.226 | -0.730 | 0.398 |
H3 | -1.316 | 0.822 | 0.355 |
H4 | 1.316 | -0.822 | 0.355 |
F5 | 0.226 | 1.308 | 1.562 |
F6 | -0.226 | -1.308 | 1.562 |
Cl7 | 0.476 | 1.607 | -0.988 |
Cl8 | -0.476 | -1.607 | -0.988 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5282 | 1.0946 | 2.1887 | 1.3763 | 2.3466 | 1.7847 | 2.7285 | C2 | 1.5282 | 2.1887 | 1.0946 | 2.3466 | 1.3763 | 2.7285 | 1.7847 | H3 | 1.0946 | 2.1887 | 3.1039 | 2.0182 | 2.6799 | 2.3732 | 2.9002 | H4 | 2.1887 | 1.0946 | 3.1039 | 2.6799 | 2.0182 | 2.9002 | 2.3732 | F5 | 1.3763 | 2.3466 | 2.0182 | 2.6799 | 2.6541 | 2.5804 | 3.9362 | F6 | 2.3466 | 1.3763 | 2.6799 | 2.0182 | 2.6541 | 3.9362 | 2.5804 | Cl7 | 1.7847 | 2.7285 | 2.3732 | 2.9002 | 2.5804 | 3.9362 | 3.3517 | Cl8 | 2.7285 | 1.7847 | 2.9002 | 2.3732 | 3.9362 | 2.5804 | 3.3517 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 112.066 | C1 | C2 | F6 | 107.668 | |
C1 | C2 | Cl8 | 110.656 | C2 | C1 | H3 | 112.066 | |
C2 | C1 | F5 | 107.668 | C2 | C1 | Cl7 | 110.656 | |
H3 | C1 | F5 | 108.996 | H3 | C1 | Cl7 | 108.640 | |
H4 | C2 | F6 | 108.996 | H4 | C2 | Cl8 | 108.640 | |
F5 | C1 | Cl7 | 108.749 | F6 | C2 | Cl8 | 108.749 |