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 | -499.575459 |
Energy at 298.15K | -499.578424 |
HF Energy | -499.148759 |
Nuclear repulsion energy | 51.173663 |
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 | 3075 | 2982 | ||||
2 | A1 | 1390 | 1349 | ||||
3 | A1 | 740 | 718 | ||||
4 | E | 3177 | 3081 | ||||
4 | E | 3177 | 3081 | ||||
5 | E | 1500 | 1455 | ||||
5 | E | 1500 | 1455 | ||||
6 | E | 1039 | 1008 | ||||
6 | E | 1039 | 1007 |
A | B | C |
---|---|---|
5.23191 | 0.44076 | 0.44076 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.132 |
Cl2 | 0.000 | 0.000 | 0.659 |
H3 | 0.000 | 1.032 | -1.472 |
H4 | 0.894 | -0.516 | -1.472 |
H5 | -0.894 | -0.516 | -1.472 |
C1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.7917 | 1.0868 | 1.0868 | 1.0868 | Cl2 | 1.7917 | 2.3682 | 2.3682 | 2.3682 | H3 | 1.0868 | 2.3682 | 1.7880 | 1.7880 | H4 | 1.0868 | 2.3682 | 1.7880 | 1.7880 | H5 | 1.0868 | 2.3682 | 1.7880 | 1.7880 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | H3 | 108.214 | Cl2 | C1 | H4 | 108.214 | |
Cl2 | C1 | H5 | 108.214 | H3 | C1 | H4 | 110.699 | |
H3 | C1 | H5 | 110.699 | H4 | C1 | H5 | 110.699 |