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 | -1034.662538 |
Energy at 298.15K | -1034.663779 |
HF Energy | -1033.763346 |
Nuclear repulsion energy | 240.650420 |
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' | 3476 | 3345 | 60.84 | |||
2 | A' | 3170 | 3051 | 0.99 | |||
3 | A' | 2223 | 2139 | 10.90 | |||
4 | A' | 1308 | 1259 | 26.74 | |||
5 | A' | 1019 | 981 | 40.84 | |||
6 | A' | 730 | 702 | 32.34 | |||
7 | A' | 688 | 662 | 22.30 | |||
8 | A' | 468 | 450 | 3.82 | |||
9 | A' | 276 | 266 | 0.30 | |||
10 | A' | 208 | 201 | 2.70 | |||
11 | A" | 1256 | 1209 | 19.68 | |||
12 | A" | 797 | 767 | 145.11 | |||
13 | A" | 693 | 667 | 21.10 | |||
14 | A" | 471 | 453 | 0.87 | |||
15 | A" | 150 | 144 | 1.13 |
A | B | C |
---|---|---|
0.10710 | 0.09934 | 0.05381 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.669 | 1.978 | 0.000 |
C2 | -0.745 | 1.207 | 0.000 |
C3 | 0.391 | 0.300 | 0.000 |
Cl4 | 0.391 | -0.718 | 1.467 |
Cl5 | 0.391 | -0.718 | -1.467 |
H6 | -2.490 | 2.652 | 0.000 |
H7 | 1.330 | 0.841 | 0.000 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2036 | 2.6572 | 3.6961 | 3.6961 | 1.0624 | 3.2067 | C2 | 1.2036 | 1.4538 | 2.6729 | 2.6729 | 2.2660 | 2.1065 | C3 | 2.6572 | 1.4538 | 1.7850 | 1.7850 | 3.7196 | 1.0836 | Cl4 | 3.6961 | 2.6729 | 1.7850 | 2.9337 | 4.6698 | 2.3371 | Cl5 | 3.6961 | 2.6729 | 1.7850 | 2.9337 | 4.6698 | 2.3371 | H6 | 1.0624 | 2.2660 | 3.7196 | 4.6698 | 4.6698 | 4.2271 | H7 | 3.2067 | 2.1065 | 1.0836 | 2.3371 | 2.3371 | 4.2271 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.748 | C2 | C1 | H6 | 179.532 | |
C2 | C3 | Cl4 | 110.825 | C2 | C3 | Cl5 | 110.825 | |
C2 | C3 | H7 | 111.401 | Cl4 | C3 | Cl5 | 110.526 | |
Cl4 | C3 | H7 | 106.551 | Cl5 | C3 | H7 | 106.551 |