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 | -537.411249 |
Energy at 298.15K | -537.413997 |
HF Energy | -536.972103 |
Nuclear repulsion energy | 88.440703 |
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' | 3259 | 3121 | 5.48 | |||
2 | A' | 3222 | 3085 | 6.36 | |||
3 | A' | 3162 | 3027 | 0.39 | |||
4 | A' | 1679 | 1607 | 43.41 | |||
5 | A' | 1426 | 1365 | 9.05 | |||
6 | A' | 1329 | 1272 | 8.86 | |||
7 | A' | 1067 | 1021 | 18.25 | |||
8 | A' | 740 | 708 | 35.62 | |||
9 | A' | 403 | 386 | 0.09 | |||
10 | A" | 970 | 929 | 48.58 | |||
11 | A" | 894 | 856 | 32.36 | |||
12 | A" | 624 | 597 | 13.57 |
A | B | C |
---|---|---|
1.89915 | 0.19845 | 0.17967 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.762 | 0.000 |
C2 | 1.305 | 1.034 | 0.000 |
Cl3 | -0.633 | -0.860 | 0.000 |
H4 | -0.777 | 1.520 | 0.000 |
H5 | 2.059 | 0.251 | 0.000 |
H6 | 1.638 | 2.068 | 0.000 |
C1 | C2 | Cl3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3334 | 1.7409 | 1.0852 | 2.1213 | 2.0951 | C2 | 1.3334 | 2.7094 | 2.1382 | 1.0862 | 1.0866 | Cl3 | 1.7409 | 2.7094 | 2.3841 | 2.9118 | 3.7053 | H4 | 1.0852 | 2.1382 | 2.3841 | 3.1065 | 2.4764 | H5 | 2.1213 | 1.0862 | 2.9118 | 3.1065 | 1.8649 | H6 | 2.0951 | 1.0866 | 3.7053 | 2.4764 | 1.8649 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.171 | C1 | C2 | H6 | 119.586 | |
C2 | C1 | Cl3 | 123.060 | C2 | C1 | H4 | 123.951 | |
Cl3 | C1 | H4 | 112.989 | H5 | C2 | H6 | 118.243 |
Electronic state