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 | -636.411880 |
Energy at 298.15K | -636.414187 |
HF Energy | -635.811813 |
Nuclear repulsion energy | 148.610161 |
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' | 3369 | 3201 | 0.81 | |||
2 | A' | 3244 | 3084 | 5.27 | |||
3 | A' | 1727 | 1641 | 143.75 | |||
4 | A' | 1406 | 1336 | 4.28 | |||
5 | A' | 1228 | 1167 | 195.02 | |||
6 | A' | 966 | 918 | 32.72 | |||
7 | A' | 711 | 676 | 42.20 | |||
8 | A' | 435 | 414 | 1.81 | |||
9 | A' | 375 | 357 | 0.15 | |||
10 | A" | 832 | 791 | 60.22 | |||
11 | A" | 730 | 694 | 0.16 | |||
12 | A" | 543 | 516 | 0.04 |
A | B | C |
---|---|---|
0.35068 | 0.16827 | 0.11371 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.454 | 0.000 |
C2 | -1.035 | 1.301 | 0.000 |
F3 | 1.272 | 0.857 | 0.000 |
Cl4 | -0.138 | -1.267 | 0.000 |
H5 | -0.838 | 2.374 | 0.000 |
H6 | -2.054 | 0.922 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3378 | 1.3344 | 1.7260 | 2.0951 | 2.1070 | C2 | 1.3378 | 2.3491 | 2.7203 | 1.0903 | 1.0878 | F3 | 1.3344 | 2.3491 | 2.5493 | 2.5985 | 3.3268 | Cl4 | 1.7260 | 2.7203 | 2.5493 | 3.7074 | 2.9091 | H5 | 2.0951 | 1.0903 | 2.5985 | 3.7074 | 1.8939 | H6 | 2.1070 | 1.0878 | 3.3268 | 2.9091 | 1.8939 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 118.932 | C1 | C2 | H6 | 120.258 | |
C2 | C1 | F3 | 123.071 | C2 | C1 | Cl4 | 124.742 | |
F3 | C1 | Cl4 | 112.187 | H5 | C2 | H6 | 120.810 |