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 | -1195.728357 |
Energy at 298.15K | -1195.731872 |
HF Energy | -1194.734098 |
Nuclear repulsion energy | 376.380097 |
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 | 3186 | 3186 | ||||
2 | A | 1420 | 1420 | ||||
3 | A | 1328 | 1328 | ||||
4 | A | 1148 | 1148 | ||||
5 | A | 1076 | 1076 | ||||
6 | A | 858 | 858 | ||||
7 | A | 466 | 466 | ||||
8 | A | 314 | 314 | ||||
9 | A | 167 | 167 | ||||
10 | A | 83 | 83 | ||||
11 | B | 3197 | 3197 | ||||
12 | B | 1356 | 1356 | ||||
13 | B | 1273 | 1273 | ||||
14 | B | 1075 | 1075 | ||||
15 | B | 851 | 851 | ||||
16 | B | 431 | 431 | ||||
17 | B | 392 | 392 | ||||
18 | B | 341 | 341 |
A | B | C |
---|---|---|
0.09768 | 0.06026 | 0.03867 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.236 | 0.725 | 0.394 |
C2 | 0.236 | -0.725 | 0.394 |
H3 | -1.322 | 0.792 | 0.389 |
H4 | 1.322 | -0.792 | 0.389 |
F5 | 0.236 | 1.300 | 1.558 |
F6 | -0.236 | -1.300 | 1.558 |
Cl7 | 0.415 | 1.616 | -0.987 |
Cl8 | -0.415 | -1.616 | -0.987 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5252 | 1.0882 | 2.1745 | 1.3815 | 2.3361 | 1.7675 | 2.7239 | C2 | 1.5252 | 2.1745 | 1.0882 | 2.3361 | 1.3815 | 2.7239 | 1.7675 | H3 | 1.0882 | 2.1745 | 3.0821 | 2.0131 | 2.6310 | 2.3643 | 2.9179 | H4 | 2.1745 | 1.0882 | 3.0821 | 2.6310 | 2.0131 | 2.9179 | 2.3643 | F5 | 1.3815 | 2.3361 | 2.0131 | 2.6310 | 2.6431 | 2.5708 | 3.9250 | F6 | 2.3361 | 1.3815 | 2.6310 | 2.0131 | 2.6431 | 3.9250 | 2.5708 | Cl7 | 1.7675 | 2.7239 | 2.3643 | 2.9179 | 2.5708 | 3.9250 | 3.3366 | Cl8 | 2.7239 | 1.7675 | 2.9179 | 2.3643 | 3.9250 | 2.5708 | 3.3366 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.533 | C1 | C2 | F6 | 106.866 | |
C1 | C2 | Cl8 | 111.426 | C2 | C1 | H3 | 111.533 | |
C2 | C1 | F5 | 106.866 | C2 | C1 | Cl7 | 111.426 | |
H3 | C1 | F5 | 108.619 | H3 | C1 | Cl7 | 109.463 | |
H4 | C2 | F6 | 108.619 | H4 | C2 | Cl8 | 109.463 | |
F5 | C1 | Cl7 | 108.829 | F6 | C2 | Cl8 | 108.829 |