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 | -636.476675 |
Energy at 298.15K | -636.478913 |
HF Energy | -635.824210 |
Nuclear repulsion energy | 143.801225 |
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' | 3272 | 3152 | 4.53 | |||
2 | A' | 3248 | 3129 | 7.06 | |||
3 | A' | 1732 | 1668 | 54.43 | |||
4 | A' | 1353 | 1303 | 24.35 | |||
5 | A' | 1245 | 1199 | 29.53 | |||
6 | A' | 1066 | 1027 | 84.97 | |||
7 | A' | 813 | 783 | 17.61 | |||
8 | A' | 657 | 633 | 21.53 | |||
9 | A' | 195 | 188 | 1.63 | |||
10 | A" | 869 | 837 | 0.44 | |||
11 | A" | 753 | 725 | 41.68 | |||
12 | A" | 446 | 429 | 6.48 |
A | B | C |
---|---|---|
0.53855 | 0.12131 | 0.09901 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.877 | 0.000 |
C2 | 1.263 | 0.428 | 0.000 |
Cl3 | -1.390 | -0.169 | 0.000 |
F4 | 1.569 | -0.889 | 0.000 |
H5 | -0.208 | 1.948 | 0.000 |
H6 | 2.136 | 1.083 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3402 | 1.7392 | 2.3623 | 1.0902 | 2.1457 | C2 | 1.3402 | 2.7185 | 1.3519 | 2.1148 | 1.0917 | Cl3 | 1.7392 | 2.7185 | 3.0449 | 2.4235 | 3.7410 | F4 | 2.3623 | 1.3519 | 3.0449 | 3.3471 | 2.0519 | H5 | 1.0902 | 2.1148 | 2.4235 | 3.3471 | 2.4983 | H6 | 2.1457 | 1.0917 | 3.7410 | 2.0519 | 2.4983 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.685 | C1 | C2 | H6 | 123.524 | |
C2 | C1 | Cl3 | 123.444 | C2 | C1 | H5 | 120.604 | |
Cl3 | C1 | H5 | 115.952 | F4 | C2 | H6 | 113.792 |