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 | -1196.924567 |
Energy at 298.15K | -1196.928063 |
HF Energy | -1196.627414 |
Nuclear repulsion energy | 376.308286 |
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 | 3170 | 3170 | 0.60 | |||
2 | A | 1430 | 1430 | 8.28 | |||
3 | A | 1331 | 1331 | 22.95 | |||
4 | A | 1153 | 1153 | 154.96 | |||
5 | A | 1098 | 1098 | 95.62 | |||
6 | A | 844 | 844 | 91.37 | |||
7 | A | 459 | 459 | 2.24 | |||
8 | A | 316 | 316 | 1.28 | |||
9 | A | 165 | 165 | 0.72 | |||
10 | A | 81 | 81 | 0.63 | |||
11 | B | 3181 | 3181 | 14.66 | |||
12 | B | 1373 | 1373 | 7.61 | |||
13 | B | 1264 | 1264 | 34.03 | |||
14 | B | 1118 | 1118 | 21.68 | |||
15 | B | 830 | 830 | 115.08 | |||
16 | B | 438 | 438 | 11.91 | |||
17 | B | 389 | 389 | 8.02 | |||
18 | B | 337 | 337 | 11.91 |
A | B | C |
---|---|---|
0.09781 | 0.05987 | 0.03859 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.226 | 0.729 | 0.394 |
C2 | 0.226 | -0.729 | 0.394 |
H3 | -1.310 | 0.808 | 0.347 |
H4 | 1.310 | -0.808 | 0.347 |
F5 | 0.226 | 1.282 | 1.557 |
F6 | -0.226 | -1.282 | 1.557 |
Cl7 | 0.464 | 1.619 | -0.984 |
Cl8 | -0.464 | -1.619 | -0.984 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5255 | 1.0886 | 2.1730 | 1.3645 | 2.3226 | 1.7799 | 2.7330 | C2 | 1.5255 | 2.1730 | 1.0886 | 2.3226 | 1.3645 | 2.7330 | 1.7799 | H3 | 1.0886 | 2.1730 | 3.0787 | 2.0119 | 2.6472 | 2.3618 | 2.8948 | H4 | 2.1730 | 1.0886 | 3.0787 | 2.6472 | 2.0119 | 2.8948 | 2.3618 | F5 | 1.3645 | 2.3226 | 2.0119 | 2.6472 | 2.6032 | 2.5744 | 3.9179 | F6 | 2.3226 | 1.3645 | 2.6472 | 2.0119 | 2.6032 | 3.9179 | 2.5744 | Cl7 | 1.7799 | 2.7330 | 2.3618 | 2.8948 | 2.5744 | 3.9179 | 3.3690 | Cl8 | 2.7330 | 1.7799 | 2.8948 | 2.3618 | 3.9179 | 2.5744 | 3.3690 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.361 | C1 | C2 | F6 | 106.830 | |
C1 | C2 | Cl8 | 111.313 | C2 | C1 | H3 | 111.361 | |
C2 | C1 | F5 | 106.830 | C2 | C1 | Cl7 | 111.313 | |
H3 | C1 | F5 | 109.681 | H3 | C1 | Cl7 | 108.427 | |
H4 | C2 | F6 | 109.681 | H4 | C2 | Cl8 | 108.427 | |
F5 | C1 | Cl7 | 109.200 | F6 | C2 | Cl8 | 109.200 |