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 | -636.532029 |
Energy at 298.15K | -636.534326 |
HF Energy | -635.796847 |
Nuclear repulsion energy | 145.593596 |
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' | 3301 | 3121 | 7.52 | |||
2 | A' | 3257 | 3080 | 4.04 | |||
3 | A' | 1767 | 1671 | 52.99 | |||
4 | A' | 1393 | 1317 | 24.09 | |||
5 | A' | 1291 | 1221 | 35.10 | |||
6 | A' | 1112 | 1052 | 67.11 | |||
7 | A' | 834 | 789 | 15.17 | |||
8 | A' | 674 | 637 | 19.75 | |||
9 | A' | 200 | 189 | 1.40 | |||
10 | A" | 917 | 867 | 0.10 | |||
11 | A" | 782 | 739 | 32.35 | |||
12 | A" | 463 | 438 | 6.88 |
A | B | C |
---|---|---|
0.55191 | 0.12438 | 0.10150 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.873 | 0.000 |
C2 | 1.246 | 0.420 | 0.000 |
Cl3 | -1.373 | -0.173 | 0.000 |
F4 | 1.551 | -0.869 | 0.000 |
H5 | -0.210 | 1.931 | 0.000 |
H6 | 2.109 | 1.075 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3257 | 1.7256 | 2.3318 | 1.0787 | 2.1183 | C2 | 1.3257 | 2.6853 | 1.3245 | 2.0981 | 1.0826 | Cl3 | 1.7256 | 2.6853 | 3.0053 | 2.4036 | 3.6982 | F4 | 2.3318 | 1.3245 | 3.0053 | 3.3072 | 2.0217 | H5 | 1.0787 | 2.0981 | 2.4036 | 3.3072 | 2.4717 | H6 | 2.1183 | 1.0826 | 3.6982 | 2.0217 | 2.4717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.252 | C1 | C2 | H6 | 122.864 | |
C2 | C1 | Cl3 | 122.753 | C2 | C1 | H5 | 121.177 | |
Cl3 | C1 | H5 | 116.070 | F4 | C2 | H6 | 113.884 |