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 | -1197.124181 |
Energy at 298.15K | |
HF Energy | -1196.757311 |
Nuclear repulsion energy | 376.527535 |
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 | 3158 | 3158 | 0.49 | |||
2 | A | 1423 | 1423 | 9.29 | |||
3 | A | 1325 | 1325 | 14.02 | |||
4 | A | 1136 | 1136 | 131.05 | |||
5 | A | 1080 | 1080 | 145.26 | |||
6 | A | 839 | 839 | 103.45 | |||
7 | A | 460 | 460 | 1.80 | |||
8 | A | 317 | 317 | 1.52 | |||
9 | A | 169 | 169 | 0.77 | |||
10 | A | 80 | 80 | 0.62 | |||
11 | B | 3169 | 3169 | 12.73 | |||
12 | B | 1371 | 1371 | 9.94 | |||
13 | B | 1254 | 1254 | 36.74 | |||
14 | B | 1089 | 1089 | 26.09 | |||
15 | B | 827 | 827 | 114.62 | |||
16 | B | 437 | 437 | 12.32 | |||
17 | B | 392 | 392 | 8.07 | |||
18 | B | 334 | 334 | 11.24 |
A | B | C |
---|---|---|
0.09778 | 0.06006 | 0.03866 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.225 | 0.729 | 0.399 |
C2 | 0.225 | -0.729 | 0.399 |
H3 | -1.308 | 0.811 | 0.356 |
H4 | 1.308 | -0.811 | 0.356 |
F5 | 0.225 | 1.294 | 1.555 |
F6 | -0.225 | -1.294 | 1.555 |
Cl7 | 0.462 | 1.611 | -0.985 |
Cl8 | -0.462 | -1.611 | -0.985 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5259 | 1.0873 | 2.1730 | 1.3628 | 2.3304 | 1.7793 | 2.7290 | C2 | 1.5259 | 2.1730 | 1.0873 | 2.3304 | 1.3628 | 2.7290 | 1.7793 | H3 | 1.0873 | 2.1730 | 3.0777 | 2.0053 | 2.6539 | 2.3606 | 2.8941 | H4 | 2.1730 | 1.0873 | 3.0777 | 2.6539 | 2.0053 | 2.8941 | 2.3606 | F5 | 1.3628 | 2.3304 | 2.0053 | 2.6539 | 2.6275 | 2.5710 | 3.9197 | F6 | 2.3304 | 1.3628 | 2.6539 | 2.0053 | 2.6275 | 3.9197 | 2.5710 | Cl7 | 1.7793 | 2.7290 | 2.3606 | 2.8941 | 2.5710 | 3.9197 | 3.3511 | Cl8 | 2.7290 | 1.7793 | 2.8941 | 2.3606 | 3.9197 | 2.5710 | 3.3511 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.410 | C1 | C2 | F6 | 107.419 | |
C1 | C2 | Cl8 | 111.083 | C2 | C1 | H3 | 111.410 | |
C2 | C1 | F5 | 107.419 | C2 | C1 | Cl7 | 111.083 | |
H3 | C1 | F5 | 109.347 | H3 | C1 | Cl7 | 108.445 | |
H4 | C2 | F6 | 109.347 | H4 | C2 | Cl8 | 108.445 | |
F5 | C1 | Cl7 | 109.100 | F6 | C2 | Cl8 | 109.100 |