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 | -1034.393013 |
Energy at 298.15K | -1034.394143 |
HF Energy | -1033.714889 |
Nuclear repulsion energy | 240.404867 |
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' | 3486 | 3313 | 57.33 | |||
2 | A' | 3176 | 3018 | 1.12 | |||
3 | A' | 2142 | 2035 | 23.09 | |||
4 | A' | 1309 | 1244 | 33.96 | |||
5 | A' | 1028 | 977 | 47.73 | |||
6 | A' | 734 | 698 | 38.07 | |||
7 | A' | 650 | 618 | 25.58 | |||
8 | A' | 458 | 435 | 3.43 | |||
9 | A' | 290 | 276 | 0.44 | |||
10 | A' | 215 | 205 | 3.57 | |||
11 | A" | 1303 | 1238 | 22.78 | |||
12 | A" | 801 | 761 | 185.86 | |||
13 | A" | 613 | 583 | 18.20 | |||
14 | A" | 433 | 411 | 0.31 | |||
15 | A" | 135 | 128 | 1.33 |
A | B | C |
---|---|---|
0.10707 | 0.09888 | 0.05352 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.625 | 2.034 | 0.000 |
C2 | -0.745 | 1.193 | 0.000 |
C3 | 0.383 | 0.285 | 0.000 |
Cl4 | 0.383 | -0.725 | 1.469 |
Cl5 | 0.383 | -0.725 | -1.469 |
H6 | -2.438 | 2.724 | 0.000 |
H7 | 1.321 | 0.838 | 0.000 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2177 | 2.6635 | 3.7152 | 3.7152 | 1.0661 | 3.1803 | C2 | 1.2177 | 1.4482 | 2.6661 | 2.6661 | 2.2828 | 2.0963 | C3 | 2.6635 | 1.4482 | 1.7825 | 1.7825 | 3.7296 | 1.0888 | Cl4 | 3.7152 | 2.6661 | 1.7825 | 2.9383 | 4.6916 | 2.3407 | Cl5 | 3.7152 | 2.6661 | 1.7825 | 2.9383 | 4.6916 | 2.3407 | H6 | 1.0661 | 2.2828 | 3.7296 | 4.6916 | 4.6916 | 4.2062 | H7 | 3.1803 | 2.0963 | 1.0888 | 2.3407 | 2.3407 | 4.2062 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 175.173 | C2 | C1 | H6 | 176.649 | |
C2 | C3 | Cl4 | 110.803 | C2 | C3 | Cl5 | 110.803 | |
C2 | C3 | H7 | 110.646 | Cl4 | C3 | Cl5 | 111.014 | |
Cl4 | C3 | H7 | 106.712 | Cl5 | C3 | H7 | 106.712 |