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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -996.646185 |
Energy at 298.15K | -996.648268 |
HF Energy | -995.931170 |
Nuclear repulsion energy | 190.415804 |
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 | 3204 | 3053 | 2.78 | |||
2 | A1 | 1645 | 1568 | 68.33 | |||
3 | A1 | 1403 | 1337 | 0.03 | |||
4 | A1 | 618 | 589 | 11.92 | |||
5 | A1 | 301 | 287 | 0.02 | |||
6 | A2 | 703 | 670 | 0.00 | |||
7 | B1 | 871 | 830 | 44.77 | |||
8 | B1 | 469 | 447 | 5.11 | |||
9 | B2 | 3314 | 3158 | 0.81 | |||
10 | B2 | 1110 | 1057 | 89.68 | |||
11 | B2 | 813 | 775 | 74.82 | |||
12 | B2 | 372 | 355 | 0.69 |
A | B | C |
---|---|---|
0.24957 | 0.11363 | 0.07808 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.730 |
C2 | 0.000 | 0.000 | 0.398 |
H3 | 0.000 | 0.935 | 2.255 |
H4 | 0.000 | -0.935 | 2.255 |
Cl5 | 0.000 | 1.464 | -0.508 |
Cl6 | 0.000 | -1.464 | -0.508 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3316 | 1.0728 | 1.0728 | 2.6744 | 2.6744 | C2 | 1.3316 | 2.0790 | 2.0790 | 1.7219 | 1.7219 | H3 | 1.0728 | 2.0790 | 1.8710 | 2.8134 | 3.6596 | H4 | 1.0728 | 2.0790 | 1.8710 | 3.6596 | 2.8134 | Cl5 | 2.6744 | 1.7219 | 2.8134 | 3.6596 | 2.9277 | Cl6 | 2.6744 | 1.7219 | 3.6596 | 2.8134 | 2.9277 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.772 | C1 | C2 | Cl6 | 121.772 | |
C2 | C1 | H3 | 119.304 | C2 | C1 | H4 | 119.304 | |
H3 | C1 | H4 | 121.392 | Cl5 | C2 | Cl6 | 116.455 |