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 | -499.568486 |
Energy at 298.15K | -499.571451 |
HF Energy | -499.148702 |
Nuclear repulsion energy | 51.279763 |
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 | 3078 | 2970 | ||||
2 | A1 | 1385 | 1337 | ||||
3 | A1 | 746 | 720 | ||||
4 | E | 3179 | 3067 | ||||
4 | E | 3179 | 3067 | ||||
5 | E | 1493 | 1441 | ||||
5 | E | 1493 | 1441 | ||||
6 | E | 1032 | 996 | ||||
6 | E | 1032 | 996 |
A | B | C |
---|---|---|
5.25526 | 0.44277 | 0.44277 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.128 |
Cl2 | 0.000 | 0.000 | 0.658 |
H3 | 0.000 | 1.030 | -1.473 |
H4 | 0.892 | -0.515 | -1.473 |
H5 | -0.892 | -0.515 | -1.473 |
C1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.7862 | 1.0862 | 1.0862 | 1.0862 | Cl2 | 1.7862 | 2.3668 | 2.3668 | 2.3668 | H3 | 1.0862 | 2.3668 | 1.7841 | 1.7841 | H4 | 1.0862 | 2.3668 | 1.7841 | 1.7841 | H5 | 1.0862 | 2.3668 | 1.7841 | 1.7841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | H3 | 108.503 | Cl2 | C1 | H4 | 108.503 | |
Cl2 | C1 | H5 | 108.503 | H3 | C1 | H4 | 110.422 | |
H3 | C1 | H5 | 110.422 | H4 | C1 | H5 | 110.421 |