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 | -996.431844 |
Energy at 298.15K | -996.433931 |
HF Energy | -995.874201 |
Nuclear repulsion energy | 188.899281 |
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 | 3227 | 3067 | 2.66 | |||
2 | A1 | 1663 | 1581 | 68.05 | |||
3 | A1 | 1402 | 1332 | 0.21 | |||
4 | A1 | 617 | 586 | 14.39 | |||
5 | A1 | 305 | 290 | 0.07 | |||
6 | A2 | 701 | 667 | 0.00 | |||
7 | B1 | 865 | 822 | 44.39 | |||
8 | B1 | 471 | 448 | 3.19 | |||
9 | B2 | 3346 | 3180 | 0.41 | |||
10 | B2 | 1114 | 1059 | 102.35 | |||
11 | B2 | 822 | 782 | 69.79 | |||
12 | B2 | 377 | 358 | 0.56 |
A | B | C |
---|---|---|
0.24659 | 0.11155 | 0.07681 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.758 |
C2 | 0.000 | 0.000 | 0.415 |
H3 | 0.000 | 0.945 | 2.303 |
H4 | 0.000 | -0.945 | 2.303 |
Cl5 | 0.000 | 1.461 | -0.519 |
Cl6 | 0.000 | -1.461 | -0.519 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3437 | 1.0907 | 1.0907 | 2.7057 | 2.7057 | C2 | 1.3437 | 2.1114 | 2.1114 | 1.7339 | 1.7339 | H3 | 1.0907 | 2.1114 | 1.8903 | 2.8684 | 3.7083 | H4 | 1.0907 | 2.1114 | 1.8903 | 3.7083 | 2.8684 | Cl5 | 2.7057 | 1.7339 | 2.8684 | 3.7083 | 2.9223 | Cl6 | 2.7057 | 1.7339 | 3.7083 | 2.8684 | 2.9223 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.575 | C1 | C2 | Cl6 | 122.575 | |
C2 | C1 | H3 | 119.940 | C2 | C1 | H4 | 119.940 | |
H3 | C1 | H4 | 120.120 | Cl5 | C2 | Cl6 | 114.850 |
Electronic state