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 | -1448.075882 |
Energy at 298.15K | -1448.076743 |
HF Energy | -1447.714519 |
Nuclear repulsion energy | 303.953104 |
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' | 3260 | 3159 | 9.64 | |||
2 | A' | 1685 | 1633 | 4.39 | |||
3 | A' | 1291 | 1251 | 10.06 | |||
4 | A' | 849 | 823 | 73.02 | |||
5 | A' | 731 | 709 | 62.39 | |||
6 | A' | 557 | 540 | 11.43 | |||
7 | A' | 344 | 334 | 0.01 | |||
8 | A' | 244 | 237 | 0.81 | |||
9 | A' | 164 | 159 | 1.35 | |||
10 | A" | 870 | 844 | 36.51 | |||
11 | A" | 456 | 441 | 5.52 | |||
12 | A" | 194 | 188 | 1.59 |
A | B | C |
---|---|---|
0.11920 | 0.04651 | 0.03346 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.099 | -0.298 | 0.000 |
C2 | 0.000 | 0.443 | 0.000 |
H3 | -2.096 | 0.122 | 0.000 |
Cl4 | -1.064 | -2.129 | 0.000 |
Cl5 | -0.123 | 2.273 | 0.000 |
Cl6 | 1.698 | -0.202 | 0.000 |
C1 | C2 | H3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3254 | 1.0821 | 1.8317 | 2.7494 | 2.7987 | C2 | 1.3254 | 2.1210 | 2.7837 | 1.8336 | 1.8169 | H3 | 1.0821 | 2.1210 | 2.4764 | 2.9191 | 3.8085 | Cl4 | 1.8317 | 2.7837 | 2.4764 | 4.5012 | 3.3675 | Cl5 | 2.7494 | 1.8336 | 2.9191 | 4.5012 | 3.0733 | Cl6 | 2.7987 | 1.8169 | 3.8085 | 3.3675 | 3.0733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.139 | C1 | C2 | Cl6 | 125.184 | |
C2 | C1 | H3 | 123.206 | C2 | C1 | Cl4 | 122.894 | |
H3 | C1 | Cl4 | 113.900 | Cl5 | C2 | Cl6 | 114.677 |
Electronic state