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 |
---|
hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | -0.050897 |
HF Energy | -0.050897 |
Nuclear repulsion energy | 172.941091 |
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' | 3055 | 2976 | 14.75 | 96.07 | 0.14 | 0.25 |
2 | A' | 1359 | 1324 | 7.85 | 26.86 | 0.62 | 0.77 |
3 | A' | 1264 | 1231 | 2.75 | 74.39 | 0.25 | 0.40 |
4 | A' | 1150 | 1120 | 5.77 | 9.83 | 0.18 | 0.30 |
5 | A' | 759 | 740 | 22.59 | 126.41 | 0.57 | 0.73 |
6 | A' | 691 | 673 | 56.68 | 2.71 | 0.36 | 0.53 |
7 | A' | 535 | 521 | 10.25 | 41.24 | 0.06 | 0.12 |
8 | A' | 357 | 348 | 1.90 | 23.41 | 0.40 | 0.57 |
9 | A' | 289 | 281 | 1.84 | 13.03 | 0.70 | 0.82 |
10 | A' | 210 | 204 | 0.68 | 11.31 | 0.65 | 0.79 |
11 | A' | 129 | 125 | 0.58 | 1.30 | 0.60 | 0.75 |
12 | A" | 2999 | 2921 | 16.79 | 81.53 | 0.75 | 0.86 |
13 | A" | 1082 | 1054 | 11.33 | 18.60 | 0.75 | 0.86 |
14 | A" | 935 | 910 | 29.76 | 12.55 | 0.75 | 0.86 |
15 | A" | 631 | 615 | 50.34 | 49.05 | 0.75 | 0.86 |
16 | A" | 313 | 305 | 0.47 | 6.54 | 0.75 | 0.86 |
17 | A" | 217 | 211 | 1.25 | 6.51 | 0.75 | 0.86 |
18 | A" | 43 | 42 | 0.83 | 3.05 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.06602 | 0.03815 | 0.03561 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.206 | 0.327 | 0.000 |
C2 | -1.299 | 0.338 | 0.000 |
Cl3 | -1.890 | -1.328 | 0.000 |
Cl4 | 0.825 | 1.975 | 0.000 |
Cl5 | 0.825 | -0.492 | 1.424 |
Cl6 | 0.825 | -0.492 | -1.424 |
H7 | -1.689 | 0.864 | 0.891 |
H8 | -1.689 | 0.864 | -0.891 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5059 | 2.6709 | 1.7606 | 1.7553 | 1.7553 | 2.1622 | 2.1622 | C2 | 1.5059 | 1.7676 | 2.6820 | 2.6888 | 2.6888 | 1.1054 | 1.1054 | Cl3 | 2.6709 | 1.7676 | 4.2758 | 3.1776 | 3.1776 | 2.3748 | 2.3748 | Cl4 | 1.7606 | 2.6820 | 4.2758 | 2.8488 | 2.8488 | 2.8893 | 2.8893 | Cl5 | 1.7553 | 2.6888 | 3.1776 | 2.8488 | 2.8480 | 2.9059 | 3.6766 | Cl6 | 1.7553 | 2.6888 | 3.1776 | 2.8488 | 2.8480 | 3.6766 | 2.9059 | H7 | 2.1622 | 1.1054 | 2.3748 | 2.8893 | 2.9059 | 3.6766 | 1.7813 | H8 | 2.1622 | 1.1054 | 2.3748 | 2.8893 | 3.6766 | 2.9059 | 1.7813 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 109.091 | C1 | C2 | H7 | 110.856 | |
C1 | C2 | H8 | 110.856 | C2 | C1 | Cl4 | 110.142 | |
C2 | C1 | Cl5 | 110.842 | C2 | C1 | Cl6 | 110.842 | |
Cl3 | C2 | H7 | 109.322 | Cl3 | C2 | H8 | 109.322 | |
Cl4 | C1 | Cl5 | 108.243 | Cl4 | C1 | Cl6 | 108.243 | |
Cl5 | C1 | Cl6 | 108.442 | H7 | C2 | H8 | 107.360 |