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 | -1530.617265 |
Energy at 298.15K | -1530.618877 |
HF Energy | -1529.690376 |
Nuclear repulsion energy | 432.039376 |
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' | 3018 | 2890 | 34.20 | |||
2 | A' | 1852 | 1773 | 131.31 | |||
3 | A' | 1424 | 1364 | 11.41 | |||
4 | A' | 1076 | 1030 | 33.45 | |||
5 | A' | 899 | 860 | 87.92 | |||
6 | A' | 648 | 621 | 61.52 | |||
7 | A' | 457 | 437 | 2.70 | |||
8 | A' | 330 | 316 | 3.17 | |||
9 | A' | 285 | 273 | 0.99 | |||
10 | A' | 211 | 202 | 3.02 | |||
11 | A" | 1036 | 992 | 33.12 | |||
12 | A" | 787 | 753 | 117.32 | |||
13 | A" | 340 | 326 | 3.06 | |||
14 | A" | 262 | 251 | 1.25 | |||
15 | A" | 82 | 79 | 6.71 |
A | B | C |
---|---|---|
0.06148 | 0.05469 | 0.05070 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 0.048 | 0.000 |
C2 | 0.922 | -1.226 | 0.000 |
O3 | 0.491 | -2.342 | 0.000 |
Cl4 | -1.671 | -0.349 | 0.000 |
Cl5 | 0.491 | 0.962 | 1.461 |
Cl6 | 0.491 | 0.962 | -1.461 |
H7 | 2.001 | -0.985 | 0.000 |
C1 | C2 | O3 | Cl4 | Cl5 | Cl6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5495 | 2.4320 | 1.7563 | 1.7812 | 1.7812 | 2.2162 | C2 | 1.5495 | 1.1957 | 2.7367 | 2.6664 | 2.6664 | 1.1059 | O3 | 2.4320 | 1.1957 | 2.9400 | 3.6126 | 3.6126 | 2.0299 | Cl4 | 1.7563 | 2.7367 | 2.9400 | 2.9199 | 2.9199 | 3.7262 | Cl5 | 1.7812 | 2.6664 | 3.6126 | 2.9199 | 2.9214 | 2.8646 | Cl6 | 1.7812 | 2.6664 | 3.6126 | 2.9199 | 2.9214 | 2.8646 | H7 | 2.2162 | 1.1059 | 2.0299 | 3.7262 | 2.8646 | 2.8646 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 124.218 | C1 | C2 | H7 | 112.069 | |
C2 | C1 | Cl4 | 111.605 | C2 | C1 | Cl5 | 106.153 | |
C2 | C1 | Cl6 | 106.153 | O3 | C2 | H7 | 123.713 | |
Cl4 | C1 | Cl5 | 111.256 | Cl4 | C1 | Cl6 | 111.256 | |
Cl5 | C1 | Cl6 | 110.181 |