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 | -537.350992 |
Energy at 298.15K | -537.353748 |
HF Energy | -536.932683 |
Nuclear repulsion energy | 88.424462 |
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' | 3288 | 3131 | 4.99 | |||
2 | A' | 3254 | 3098 | 5.66 | |||
3 | A' | 3195 | 3043 | 0.31 | |||
4 | A' | 1702 | 1621 | 37.37 | |||
5 | A' | 1445 | 1376 | 8.26 | |||
6 | A' | 1342 | 1278 | 10.24 | |||
7 | A' | 1073 | 1022 | 15.54 | |||
8 | A' | 745 | 709 | 32.22 | |||
9 | A' | 405 | 385 | 0.32 | |||
10 | A" | 982 | 936 | 42.36 | |||
11 | A" | 916 | 872 | 26.66 | |||
12 | A" | 634 | 603 | 9.29 |
A | B | C |
---|---|---|
1.90228 | 0.19827 | 0.17955 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.761 | 0.000 |
C2 | 1.306 | 1.038 | 0.000 |
Cl3 | -0.633 | -0.862 | 0.000 |
H4 | -0.781 | 1.516 | 0.000 |
H5 | 2.068 | 0.263 | 0.000 |
H6 | 1.637 | 2.074 | 0.000 |
C1 | C2 | Cl3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3350 | 1.7418 | 1.0864 | 2.1272 | 2.0987 | C2 | 1.3350 | 2.7147 | 2.1406 | 1.0872 | 1.0876 | Cl3 | 1.7418 | 2.7147 | 2.3827 | 2.9261 | 3.7112 | H4 | 1.0864 | 2.1406 | 2.3827 | 3.1124 | 2.4812 | H5 | 2.1272 | 1.0872 | 2.9261 | 3.1124 | 1.8618 | H6 | 2.0987 | 1.0876 | 3.7112 | 2.4812 | 1.8618 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.530 | C1 | C2 | H6 | 119.714 | |
C2 | C1 | Cl3 | 123.303 | C2 | C1 | H4 | 123.951 | |
Cl3 | C1 | H4 | 112.746 | H5 | C2 | H6 | 117.756 |
Electronic state