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 | -1915.755895 |
Energy at 298.15K | |
HF Energy | -1914.913634 |
Nuclear repulsion energy | 534.259492 |
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' | 3143 | 2987 | 6.04 | 82.21 | 0.08 | 0.15 |
2 | A' | 1490 | 1416 | 6.89 | 7.16 | 0.68 | 0.81 |
3 | A' | 1384 | 1315 | 10.58 | 2.30 | 0.74 | 0.85 |
4 | A' | 1111 | 1055 | 11.02 | 1.79 | 0.31 | 0.47 |
5 | A' | 870 | 827 | 46.28 | 19.79 | 0.48 | 0.65 |
6 | A' | 798 | 758 | 117.89 | 1.09 | 0.03 | 0.06 |
7 | A' | 572 | 544 | 17.57 | 6.90 | 0.14 | 0.24 |
8 | A' | 400 | 380 | 1.39 | 8.63 | 0.18 | 0.31 |
9 | A' | 325 | 309 | 0.90 | 4.29 | 0.75 | 0.86 |
10 | A' | 256 | 243 | 0.01 | 3.44 | 0.72 | 0.83 |
11 | A' | 162 | 154 | 0.61 | 0.66 | 0.69 | 0.81 |
12 | A" | 3220 | 3060 | 0.01 | 54.14 | 0.75 | 0.86 |
13 | A" | 1295 | 1230 | 7.91 | 4.07 | 0.75 | 0.86 |
14 | A" | 1024 | 973 | 65.08 | 1.59 | 0.75 | 0.86 |
15 | A" | 769 | 730 | 89.02 | 5.24 | 0.75 | 0.86 |
16 | A" | 353 | 336 | 1.13 | 3.21 | 0.75 | 0.86 |
17 | A" | 262 | 249 | 0.53 | 2.12 | 0.75 | 0.86 |
18 | A" | 126 | 119 | 1.04 | 1.50 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.06201 | 0.03668 | 0.03470 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.277 | 0.281 | 0.000 |
C2 | -1.247 | 0.368 | 0.000 |
Cl3 | -2.047 | -1.210 | 0.000 |
Cl4 | 0.857 | 1.967 | 0.000 |
Cl5 | 0.857 | -0.547 | 1.452 |
Cl6 | 0.857 | -0.547 | -1.452 |
H7 | -1.558 | 0.908 | 0.893 |
H8 | -1.558 | 0.908 | -0.893 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5264 | 2.7609 | 1.7830 | 1.7692 | 1.7692 | 2.1350 | 2.1350 | C2 | 1.5264 | 1.7687 | 2.6434 | 2.7152 | 2.7152 | 1.0892 | 1.0892 | Cl3 | 2.7609 | 1.7687 | 4.3044 | 3.3137 | 3.3137 | 2.3499 | 2.3499 | Cl4 | 1.7830 | 2.6434 | 4.3044 | 2.9030 | 2.9030 | 2.7849 | 2.7849 | Cl5 | 1.7692 | 2.7152 | 3.3137 | 2.9030 | 2.9035 | 2.8747 | 3.6674 | Cl6 | 1.7692 | 2.7152 | 3.3137 | 2.9030 | 2.9035 | 3.6674 | 2.8747 | H7 | 2.1350 | 1.0892 | 2.3499 | 2.7849 | 2.8747 | 3.6674 | 1.7862 | H8 | 2.1350 | 1.0892 | 2.3499 | 2.7849 | 3.6674 | 2.8747 | 1.7862 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 113.633 | C1 | C2 | H7 | 108.259 | |
C1 | C2 | H8 | 108.259 | C2 | C1 | Cl4 | 105.760 | |
C2 | C1 | Cl5 | 110.735 | C2 | C1 | Cl6 | 110.735 | |
Cl3 | C2 | H7 | 108.260 | Cl3 | C2 | H8 | 108.260 | |
Cl4 | C1 | Cl5 | 109.615 | Cl4 | C1 | Cl6 | 109.615 | |
Cl5 | C1 | Cl6 | 110.279 | H7 | C2 | H8 | 110.155 |