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 | -1529.897299 |
Energy at 298.15K | -1529.898549 |
HF Energy | -1529.422750 |
Nuclear repulsion energy | 412.978789 |
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' | 3063 | 2957 | 30.68 | |||
2 | A' | 1569 | 1514 | 73.39 | |||
3 | A' | 1408 | 1359 | 6.56 | |||
4 | A' | 1025 | 989 | 21.56 | |||
5 | A' | 811 | 783 | 62.72 | |||
6 | A' | 583 | 563 | 61.98 | |||
7 | A' | 400 | 386 | 3.51 | |||
8 | A' | 296 | 286 | 3.77 | |||
9 | A' | 255 | 246 | 1.83 | |||
10 | A' | 194 | 187 | 2.45 | |||
11 | A" | 1012 | 977 | 34.16 | |||
12 | A" | 679 | 656 | 89.87 | |||
13 | A" | 317 | 306 | 3.20 | |||
14 | A" | 232 | 224 | 1.78 | |||
15 | A" | 83 | 80 | 9.51 |
A | B | C |
---|---|---|
0.05615 | 0.05015 | 0.04618 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.058 | 0.017 | 0.000 |
C2 | 0.956 | -1.257 | 0.000 |
O3 | 0.516 | -2.433 | 0.000 |
Cl4 | -1.751 | -0.378 | 0.000 |
Cl5 | 0.516 | 1.010 | 1.534 |
Cl6 | 0.516 | 1.010 | -1.534 |
H7 | 2.037 | -1.014 | 0.000 |
C1 | C2 | O3 | Cl4 | Cl5 | Cl6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5590 | 2.4918 | 1.8516 | 1.8838 | 1.8838 | 2.2312 | C2 | 1.5590 | 1.2553 | 2.8470 | 2.7726 | 2.7726 | 1.1073 | O3 | 2.4918 | 1.2553 | 3.0598 | 3.7688 | 3.7688 | 2.0799 | Cl4 | 1.8516 | 2.8470 | 3.0598 | 3.0687 | 3.0687 | 3.8411 | Cl5 | 1.8838 | 2.7726 | 3.7688 | 3.0687 | 3.0679 | 2.9602 | Cl6 | 1.8838 | 2.7726 | 3.7688 | 3.0687 | 3.0679 | 2.9602 | H7 | 2.2312 | 1.1073 | 2.0799 | 3.8411 | 2.9602 | 2.9602 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 124.249 | C1 | C2 | H7 | 112.505 | |
C2 | C1 | Cl4 | 112.897 | C2 | C1 | Cl5 | 106.903 | |
C2 | C1 | Cl6 | 106.903 | O3 | C2 | H7 | 123.245 | |
Cl4 | C1 | Cl5 | 110.468 | Cl4 | C1 | Cl6 | 110.468 | |
Cl5 | C1 | Cl6 | 109.033 |