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 | -1455.295445 |
Energy at 298.15K | -1455.296703 |
HF Energy | -1454.718989 |
Nuclear repulsion energy | 318.150568 |
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' | 3369 | 3119 | 12.51 | |||
2 | A' | 1780 | 1647 | 8.54 | |||
3 | A' | 1370 | 1268 | 10.34 | |||
4 | A' | 1024 | 948 | 94.49 | |||
5 | A' | 907 | 840 | 97.09 | |||
6 | A' | 673 | 623 | 12.54 | |||
7 | A' | 411 | 381 | 0.03 | |||
8 | A' | 295 | 273 | 0.44 | |||
9 | A' | 184 | 170 | 1.00 | |||
10 | A" | 891 | 825 | 28.50 | |||
11 | A" | 508 | 470 | 3.59 | |||
12 | A" | 221 | 204 | 0.99 |
A | B | C |
---|---|---|
0.12993 | 0.05089 | 0.03657 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.027 | -0.399 | 0.000 |
C2 | 0.000 | 0.437 | 0.000 |
H3 | -2.037 | -0.028 | 0.000 |
Cl4 | -0.886 | -2.107 | 0.000 |
Cl5 | -0.276 | 2.139 | 0.000 |
Cl6 | 1.644 | -0.044 | 0.000 |
C1 | C2 | H3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3244 | 1.0765 | 1.7138 | 2.6474 | 2.6944 | C2 | 1.3244 | 2.0900 | 2.6943 | 1.7244 | 1.7131 | H3 | 1.0765 | 2.0900 | 2.3764 | 2.7934 | 3.6816 | Cl4 | 1.7138 | 2.6943 | 2.3764 | 4.2903 | 3.2646 | Cl5 | 2.6474 | 1.7244 | 2.7934 | 4.2903 | 2.9076 | Cl6 | 2.6944 | 1.7131 | 3.6816 | 3.2646 | 2.9076 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 119.961 | C1 | C2 | Cl6 | 124.516 | |
C2 | C1 | H3 | 120.687 | C2 | C1 | Cl4 | 124.452 | |
H3 | C1 | Cl4 | 114.861 | Cl5 | C2 | Cl6 | 115.523 |
Electronic state