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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -1530.482069 |
Energy at 298.15K | -1530.483657 |
HF Energy | -1529.585590 |
Nuclear repulsion energy | 433.048144 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3088 | 2901 | 24.87 | |||
2 | A' | 1782 | 1674 | 105.27 | |||
3 | A' | 1422 | 1335 | 7.00 | |||
4 | A' | 1079 | 1014 | 29.02 | |||
5 | A' | 896 | 841 | 85.25 | |||
6 | A' | 647 | 607 | 55.30 | |||
7 | A' | 460 | 432 | 2.45 | |||
8 | A' | 331 | 311 | 3.45 | |||
9 | A' | 284 | 267 | 1.44 | |||
10 | A' | 209 | 197 | 3.13 | |||
11 | A" | 1042 | 979 | 31.67 | |||
12 | A" | 787 | 739 | 111.92 | |||
13 | A" | 338 | 317 | 2.43 | |||
14 | A" | 255 | 240 | 1.67 | |||
15 | A" | 77 | 73 | 6.82 |
A | B | C |
---|---|---|
0.06200 | 0.05489 | 0.05088 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 0.049 | 0.000 |
C2 | 0.921 | -1.215 | 0.000 |
O3 | 0.488 | -2.348 | 0.000 |
Cl4 | -1.662 | -0.351 | 0.000 |
Cl5 | 0.488 | 0.962 | 1.455 |
Cl6 | 0.488 | 0.962 | -1.455 |
H7 | 1.994 | -0.973 | 0.000 |
C1 | C2 | O3 | Cl4 | Cl5 | Cl6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5409 | 2.4381 | 1.7490 | 1.7751 | 1.7751 | 2.2045 | C2 | 1.5409 | 1.2125 | 2.7242 | 2.6545 | 2.6545 | 1.0991 | O3 | 2.4381 | 1.2125 | 2.9341 | 3.6156 | 3.6156 | 2.0384 | Cl4 | 1.7490 | 2.7242 | 2.9341 | 2.9094 | 2.9094 | 3.7083 | Cl5 | 1.7751 | 2.6545 | 3.6156 | 2.9094 | 2.9101 | 2.8515 | Cl6 | 1.7751 | 2.6545 | 3.6156 | 2.9094 | 2.9101 | 2.8515 | H7 | 2.2045 | 1.0991 | 2.0384 | 3.7083 | 2.8515 | 2.8515 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 124.188 | C1 | C2 | H7 | 112.159 | |
C2 | C1 | Cl4 | 111.639 | C2 | C1 | Cl5 | 106.142 | |
C2 | C1 | Cl6 | 106.142 | O3 | C2 | H7 | 123.653 | |
Cl4 | C1 | Cl5 | 111.286 | Cl4 | C1 | Cl6 | 111.286 | |
Cl5 | C1 | Cl6 | 110.105 |