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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1410.322811 |
Energy at 298.15K | -1410.322512 |
HF Energy | -1410.082744 |
Nuclear repulsion energy | 250.080234 |
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 | 2416 | 2306 | 0.05 | |||
2 | A1 | 571 | 545 | 8.16 | |||
3 | A1 | 321 | 307 | 0.81 | |||
4 | E | 910 | 869 | 47.23 | |||
4 | E | 910 | 869 | 47.23 | |||
5 | E | 681 | 650 | 101.86 | |||
5 | E | 681 | 650 | 101.86 | |||
6 | E | 237 | 226 | 0.37 | |||
6 | E | 237 | 226 | 0.37 |
A | B | C |
---|---|---|
0.09701 | 0.09701 | 0.05111 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.499 |
H2 | 0.000 | 0.000 | 1.580 |
Cl3 | 0.000 | 1.773 | -0.090 |
Cl4 | 1.536 | -0.887 | -0.090 |
Cl5 | -1.536 | -0.887 | -0.090 |
C1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0811 | 1.8682 | 1.8682 | 1.8682 | H2 | 1.0811 | 2.4353 | 2.4353 | 2.4353 | Cl3 | 1.8682 | 2.4353 | 3.0712 | 3.0712 | Cl4 | 1.8682 | 2.4353 | 3.0712 | 3.0712 | Cl5 | 1.8682 | 2.4353 | 3.0712 | 3.0712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
D2 | C1 | Cl3 | 108.353 | D2 | C1 | Cl4 | 108.353 | |
D2 | C1 | Cl5 | 108.353 | Cl3 | C1 | Cl4 | 110.566 | |
Cl3 | C1 | Cl5 | 110.566 | Cl4 | C1 | Cl5 | 110.566 |