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 | -1410.345621 |
Energy at 298.15K | -1410.345315 |
HF Energy | -1410.082624 |
Nuclear repulsion energy | 249.940991 |
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 | 2392 | 2325 | 0.00 | |||
2 | A1 | 568 | 552 | 7.72 | |||
3 | A1 | 319 | 311 | 0.89 | |||
4 | E | 907 | 881 | 42.79 | |||
4 | E | 907 | 881 | 42.79 | |||
5 | E | 683 | 664 | 80.26 | |||
5 | E | 683 | 664 | 80.26 | |||
6 | E | 235 | 229 | 0.48 | |||
6 | E | 235 | 229 | 0.48 |
A | B | C |
---|---|---|
0.09690 | 0.09690 | 0.05105 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.498 |
H2 | 0.000 | 0.000 | 1.582 |
Cl3 | 0.000 | 1.774 | -0.090 |
Cl4 | 1.536 | -0.887 | -0.090 |
Cl5 | -1.536 | -0.887 | -0.090 |
C1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0833 | 1.8691 | 1.8691 | 1.8691 | H2 | 1.0833 | 2.4375 | 2.4375 | 2.4375 | Cl3 | 1.8691 | 2.4375 | 3.0729 | 3.0729 | Cl4 | 1.8691 | 2.4375 | 3.0729 | 3.0729 | Cl5 | 1.8691 | 2.4375 | 3.0729 | 3.0729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
D2 | C1 | Cl3 | 108.341 | D2 | C1 | Cl4 | 108.341 | |
D2 | C1 | Cl5 | 108.341 | Cl3 | C1 | Cl4 | 110.577 | |
Cl3 | C1 | Cl5 | 110.577 | Cl4 | C1 | Cl5 | 110.577 |