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 | -834.373915 |
Energy at 298.15K | |
HF Energy | -833.459427 |
Nuclear repulsion energy | 292.865083 |
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' | 1903 | 1775 | 46.20 | |||
2 | A' | 1405 | 1310 | 144.07 | |||
3 | A' | 1272 | 1187 | 190.42 | |||
4 | A' | 1096 | 1023 | 223.47 | |||
5 | A' | 704 | 657 | 3.13 | |||
6 | A' | 519 | 484 | 1.28 | |||
7 | A' | 465 | 434 | 1.19 | |||
8 | A' | 342 | 319 | 1.41 | |||
9 | A' | 189 | 176 | 3.27 | |||
10 | A" | 527 | 492 | 3.61 | |||
11 | A" | 378 | 352 | 2.92 | |||
12 | A" | 173 | 162 | 0.03 |
A | B | C |
---|---|---|
0.14844 | 0.07470 | 0.04969 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.675 | -0.676 | 0.000 |
C2 | 0.000 | 0.469 | 0.000 |
F3 | -1.998 | -0.738 | 0.000 |
F4 | -0.103 | -1.869 | 0.000 |
F5 | -0.668 | 1.633 | 0.000 |
Cl6 | 1.704 | 0.589 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3289 | 1.3246 | 1.3240 | 2.3083 | 2.6950 | C2 | 1.3289 | 2.3347 | 2.3405 | 1.3417 | 1.7086 | F3 | 1.3246 | 2.3347 | 2.2075 | 2.7188 | 3.9336 | F4 | 1.3240 | 2.3405 | 2.2075 | 3.5473 | 3.0514 | F5 | 2.3083 | 1.3417 | 2.7188 | 3.5473 | 2.5913 | Cl6 | 2.6950 | 1.7086 | 3.9336 | 3.0514 | 2.5913 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 119.610 | C1 | C2 | Cl6 | 124.591 | |
C2 | C1 | F3 | 123.256 | C2 | C1 | F4 | 123.830 | |
F3 | C1 | F4 | 112.914 | F5 | C2 | Cl6 | 115.799 |