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 | -537.364159 |
Energy at 298.15K | -537.366890 |
HF Energy | -536.932283 |
Nuclear repulsion energy | 88.272871 |
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' | 3271 | 3147 | ||||
2 | A' | 3234 | 3111 | ||||
3 | A' | 3178 | 3057 | ||||
4 | A' | 1672 | 1609 | ||||
5 | A' | 1433 | 1379 | ||||
6 | A' | 1332 | 1282 | ||||
7 | A' | 1065 | 1025 | ||||
8 | A' | 738 | 710 | ||||
9 | A' | 402 | 387 | ||||
10 | A" | 965 | 928 | ||||
11 | A" | 889 | 855 | ||||
12 | A" | 623 | 599 |
A | B | C |
---|---|---|
1.88917 | 0.19775 | 0.17901 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.763 | 0.000 |
C2 | 1.310 | 1.033 | 0.000 |
Cl3 | -0.635 | -0.860 | 0.000 |
H4 | -0.776 | 1.524 | 0.000 |
H5 | 2.065 | 0.249 | 0.000 |
H6 | 1.647 | 2.068 | 0.000 |
C1 | C2 | Cl3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3380 | 1.7427 | 1.0871 | 2.1276 | 2.1015 | C2 | 1.3380 | 2.7146 | 2.1433 | 1.0879 | 1.0883 | Cl3 | 1.7427 | 2.7146 | 2.3885 | 2.9187 | 3.7124 | H4 | 1.0871 | 2.1433 | 2.3885 | 3.1136 | 2.4831 | H5 | 2.1276 | 1.0879 | 2.9187 | 3.1136 | 1.8663 | H6 | 2.1015 | 1.0883 | 3.7124 | 2.4831 | 1.8663 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.238 | C1 | C2 | H6 | 119.668 | |
C2 | C1 | Cl3 | 123.025 | C2 | C1 | H4 | 123.884 | |
Cl3 | C1 | H4 | 113.091 | H5 | C2 | H6 | 118.093 |
Electronic state