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 | -636.370948 |
Energy at 298.15K | -636.373258 |
HF Energy | -635.781645 |
Nuclear repulsion energy | 149.079953 |
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' | 3409 | 3186 | 0.17 | |||
2 | A' | 3291 | 3075 | 4.48 | |||
3 | A' | 1749 | 1634 | 123.27 | |||
4 | A' | 1453 | 1357 | 4.39 | |||
5 | A' | 1243 | 1162 | 189.93 | |||
6 | A' | 980 | 916 | 30.46 | |||
7 | A' | 720 | 673 | 41.11 | |||
8 | A' | 439 | 410 | 1.97 | |||
9 | A' | 380 | 355 | 0.13 | |||
10 | A" | 839 | 784 | 63.97 | |||
11 | A" | 743 | 694 | 1.04 | |||
12 | A" | 532 | 497 | 0.07 |
A | B | C |
---|---|---|
0.35396 | 0.16895 | 0.11436 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.448 | 0.000 |
C2 | -1.001 | 1.320 | 0.000 |
F3 | 1.285 | 0.832 | 0.000 |
Cl4 | -0.162 | -1.261 | 0.000 |
H5 | -0.779 | 2.373 | 0.000 |
H6 | -2.021 | 0.980 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3277 | 1.3411 | 1.7168 | 2.0766 | 2.0898 | C2 | 1.3277 | 2.3378 | 2.7140 | 1.0764 | 1.0744 | F3 | 1.3411 | 2.3378 | 2.5446 | 2.5757 | 3.3091 | Cl4 | 1.7168 | 2.7140 | 2.5446 | 3.6861 | 2.9120 | H5 | 2.0766 | 1.0764 | 2.5757 | 3.6861 | 1.8659 | H6 | 2.0898 | 1.0744 | 3.3091 | 2.9120 | 1.8659 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.110 | C1 | C2 | H6 | 120.548 | |
C2 | C1 | F3 | 122.322 | C2 | C1 | Cl4 | 125.625 | |
F3 | C1 | Cl4 | 112.053 | H5 | C2 | H6 | 120.343 |