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 | -534.735333 |
Energy at 298.15K | -534.738116 |
HF Energy | -534.422278 |
Nuclear repulsion energy | 88.017044 |
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' | 3292 | 3131 | 2.92 | |||
2 | A' | 3260 | 3101 | 2.91 | |||
3 | A' | 3197 | 3041 | 0.00 | |||
4 | A' | 1659 | 1579 | 33.42 | |||
5 | A' | 1488 | 1415 | 11.21 | |||
6 | A' | 1371 | 1304 | 9.68 | |||
7 | A' | 1109 | 1055 | 15.51 | |||
8 | A' | 698 | 664 | 34.79 | |||
9 | A' | 414 | 394 | 0.44 | |||
10 | A" | 1008 | 959 | 50.22 | |||
11 | A" | 960 | 914 | 35.63 | |||
12 | A" | 649 | 618 | 11.52 |
A | B | C |
---|---|---|
1.88020 | 0.19642 | 0.17784 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.773 | 0.000 |
C2 | 1.308 | 1.040 | 0.000 |
Cl3 | -0.634 | -0.866 | 0.000 |
H4 | -0.776 | 1.527 | 0.000 |
H5 | 2.059 | 0.257 | 0.000 |
H6 | 1.651 | 2.069 | 0.000 |
C1 | C2 | Cl3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3352 | 1.7575 | 1.0820 | 2.1221 | 2.0989 | C2 | 1.3352 | 2.7214 | 2.1402 | 1.0841 | 1.0848 | Cl3 | 1.7575 | 2.7214 | 2.3976 | 2.9178 | 3.7199 | H4 | 1.0820 | 2.1402 | 2.3976 | 3.1058 | 2.4863 | H5 | 2.1221 | 1.0841 | 2.9178 | 3.1058 | 1.8571 | H6 | 2.0989 | 1.0848 | 3.7199 | 2.4863 | 1.8571 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.265 | C1 | C2 | H6 | 119.938 | |
C2 | C1 | Cl3 | 122.686 | C2 | C1 | H4 | 124.271 | |
Cl3 | C1 | H4 | 113.043 | H5 | C2 | H6 | 117.797 |
Electronic state