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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -79.891370 |
Energy at 298.15K | -79.891890 |
HF Energy | -79.585016 |
Nuclear repulsion energy | 113.534845 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1' | 301 | 293 | 0.00 | |||
2 | A1' | 245 | 239 | 0.00 | |||
3 | A2" | 381 | 372 | 194.35 | |||
4 | A2" | 230 | 224 | 7.92 | |||
5 | E' | 457 | 446 | 114.62 | |||
5 | E' | 457 | 446 | 114.62 | |||
6 | E' | 199 | 194 | 5.44 | |||
6 | E' | 199 | 194 | 5.44 | |||
7 | E' | 63 | 61 | 0.81 | |||
7 | E' | 63 | 61 | 0.81 | |||
8 | E" | 195 | 190 | 0.00 | |||
8 | E" | 195 | 190 | 0.00 |
A | B | C |
---|---|---|
0.03156 | 0.02578 | 0.02578 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.000 |
Cl2 | 0.000 | 2.256 | 0.000 |
Cl3 | 1.954 | -1.128 | 0.000 |
Cl4 | -1.954 | -1.128 | 0.000 |
Cl5 | 0.000 | 0.000 | 2.352 |
Cl6 | 0.000 | 0.000 | -2.352 |
P1 | Cl2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
P1 | 2.2563 | 2.2563 | 2.2563 | 2.3516 | 2.3516 | Cl2 | 2.2563 | 3.9080 | 3.9080 | 3.2590 | 3.2590 | Cl3 | 2.2563 | 3.9080 | 3.9080 | 3.2590 | 3.2590 | Cl4 | 2.2563 | 3.9080 | 3.9080 | 3.2590 | 3.2590 | Cl5 | 2.3516 | 3.2590 | 3.2590 | 3.2590 | 4.7032 | Cl6 | 2.3516 | 3.2590 | 3.2590 | 3.2590 | 4.7032 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | P1 | Cl3 | 120.000 | Cl2 | P1 | Cl4 | 120.000 | |
Cl2 | P1 | Cl5 | 90.000 | Cl2 | P1 | Cl6 | 90.000 | |
Cl3 | P1 | Cl4 | 120.000 | Cl3 | P1 | Cl5 | 90.000 | |
Cl3 | P1 | Cl6 | 90.000 | Cl4 | P1 | Cl5 | 90.000 | |
Cl4 | P1 | Cl6 | 90.000 | Cl5 | P1 | Cl6 | 180.000 |
Electronic state