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 | -1034.404470 |
Energy at 298.15K | -1034.405746 |
HF Energy | -1033.695624 |
Nuclear repulsion energy | 238.973984 |
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' | 3515 | 3305 | 63.63 | |||
2 | A' | 3208 | 3017 | 0.65 | |||
3 | A' | 2275 | 2139 | 15.23 | |||
4 | A' | 1301 | 1224 | 33.80 | |||
5 | A' | 1029 | 968 | 44.33 | |||
6 | A' | 731 | 687 | 39.86 | |||
7 | A' | 692 | 651 | 14.57 | |||
8 | A' | 470 | 442 | 4.01 | |||
9 | A' | 282 | 265 | 0.27 | |||
10 | A' | 220 | 207 | 2.95 | |||
11 | A" | 1248 | 1173 | 21.19 | |||
12 | A" | 806 | 757 | 151.18 | |||
13 | A" | 694 | 652 | 18.18 | |||
14 | A" | 478 | 449 | 0.81 | |||
15 | A" | 154 | 144 | 0.88 |
A | B | C |
---|---|---|
0.10585 | 0.09767 | 0.05297 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.659 | 2.018 | 0.000 |
C2 | -0.749 | 1.213 | 0.000 |
C3 | 0.390 | 0.293 | 0.000 |
Cl4 | 0.390 | -0.726 | 1.476 |
Cl5 | 0.390 | -0.726 | -1.476 |
H6 | -2.479 | 2.713 | 0.000 |
H7 | 1.336 | 0.844 | 0.000 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2149 | 2.6791 | 3.7300 | 3.7300 | 1.0751 | 3.2171 | C2 | 1.2149 | 1.4648 | 2.6908 | 2.6908 | 2.2899 | 2.1177 | C3 | 2.6791 | 1.4648 | 1.7940 | 1.7940 | 3.7542 | 1.0951 | Cl4 | 3.7300 | 2.6908 | 1.7940 | 2.9530 | 4.7166 | 2.3542 | Cl5 | 3.7300 | 2.6908 | 1.7940 | 2.9530 | 4.7166 | 2.3542 | H6 | 1.0751 | 2.2899 | 3.7542 | 4.7166 | 4.7166 | 4.2486 | H7 | 3.2171 | 2.1177 | 1.0951 | 2.3542 | 2.3542 | 4.2486 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 177.438 | C2 | C1 | H6 | 178.787 | |
C2 | C3 | Cl4 | 110.916 | C2 | C3 | Cl5 | 110.916 | |
C2 | C3 | H7 | 110.809 | Cl4 | C3 | Cl5 | 110.776 | |
Cl4 | C3 | H7 | 106.629 | Cl5 | C3 | H7 | 106.629 |