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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -537.990386 |
Energy at 298.15K | -537.994003 |
HF Energy | -537.534006 |
Nuclear repulsion energy | 93.523355 |
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' | 3182 | 3069 | 3.70 | |||
2 | A' | 3118 | 3008 | 13.19 | |||
3 | A' | 1500 | 1447 | 0.05 | |||
4 | A' | 1468 | 1416 | 2.47 | |||
5 | A' | 1268 | 1223 | 19.95 | |||
6 | A' | 1102 | 1063 | 9.12 | |||
7 | A' | 676 | 652 | 91.83 | |||
8 | A' | 597 | 576 | 3.20 | |||
9 | A' | 311 | 300 | 11.17 | |||
10 | A" | 3299 | 3182 | 4.33 | |||
11 | A" | 3186 | 3073 | 2.64 | |||
12 | A" | 1264 | 1219 | 0.28 | |||
13 | A" | 1071 | 1033 | 0.79 | |||
14 | A" | 779 | 751 | 0.57 | |||
15 | A" | 210 | 203 | 1.48 |
A | B | C |
---|---|---|
1.07279 | 0.18931 | 0.17213 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.484 | 0.809 | 0.000 |
C2 | 0.000 | 0.872 | 0.000 |
Cl3 | 0.714 | -0.831 | 0.000 |
H4 | -2.025 | 0.669 | 0.939 |
H5 | -2.025 | 0.669 | -0.939 |
H6 | 0.406 | 1.350 | -0.901 |
H7 | 0.406 | 1.350 | 0.901 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4855 | 2.7425 | 1.0923 | 1.0923 | 2.1629 | 2.1629 | C2 | 1.4855 | 1.8461 | 2.2409 | 2.2409 | 1.0980 | 1.0980 | Cl3 | 2.7425 | 1.8461 | 3.2609 | 3.2609 | 2.3793 | 2.3793 | H4 | 1.0923 | 2.2409 | 3.2609 | 1.8776 | 3.1238 | 2.5247 | H5 | 1.0923 | 2.2409 | 3.2609 | 1.8776 | 2.5247 | 3.1238 | H6 | 2.1629 | 1.0980 | 2.3793 | 3.1238 | 2.5247 | 1.8021 | H7 | 2.1629 | 1.0980 | 2.3793 | 2.5247 | 3.1238 | 1.8021 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.341 | C1 | C2 | H6 | 112.837 | |
C1 | C2 | H7 | 112.837 | C2 | C1 | H4 | 119.992 | |
C2 | C1 | H5 | 119.992 | Cl3 | C2 | H6 | 104.971 | |
Cl3 | C2 | H7 | 104.971 | H4 | C1 | H5 | 118.521 |