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 | -1196.155912 |
Energy at 298.15K | -1196.159496 |
HF Energy | -1194.911766 |
Nuclear repulsion energy | 379.763119 |
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' | 3169 | 2983 | 12.25 | |||
2 | A' | 3156 | 2970 | 4.86 | |||
3 | A' | 1452 | 1367 | 41.52 | |||
4 | A' | 1284 | 1209 | 2.71 | |||
5 | A' | 1177 | 1108 | 112.56 | |||
6 | A' | 1104 | 1039 | 26.95 | |||
7 | A' | 819 | 770 | 28.57 | |||
8 | A' | 591 | 556 | 7.56 | |||
9 | A' | 408 | 384 | 15.06 | |||
10 | A' | 347 | 326 | 9.73 | |||
11 | A' | 254 | 239 | 0.24 | |||
12 | A" | 1405 | 1322 | 12.66 | |||
13 | A" | 1261 | 1187 | 14.29 | |||
14 | A" | 1186 | 1116 | 154.75 | |||
15 | A" | 860 | 809 | 107.35 | |||
16 | A" | 408 | 384 | 0.97 | |||
17 | A" | 184 | 173 | 1.08 | |||
18 | A" | 80 | 76 | 0.75 |
A | B | C |
---|---|---|
0.08347 | 0.07076 | 0.03966 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.407 | -0.226 | 0.000 |
C2 | -0.355 | 1.094 | 0.000 |
H3 | 1.480 | -0.057 | 0.000 |
H4 | -1.428 | 0.924 | 0.000 |
Cl5 | -0.007 | -1.136 | 1.462 |
Cl6 | -0.007 | -1.136 | -1.462 |
F7 | -0.007 | 1.809 | 1.086 |
F8 | -0.007 | 1.809 | -1.086 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5247 | 1.0859 | 2.1659 | 1.7715 | 1.7715 | 2.3438 | 2.3438 | C2 | 1.5247 | 2.1659 | 1.0859 | 2.6896 | 2.6896 | 1.3462 | 1.3462 | H3 | 1.0859 | 2.1659 | 3.0686 | 2.3483 | 2.3483 | 2.6210 | 2.6210 | H4 | 2.1659 | 1.0859 | 3.0686 | 2.8989 | 2.8989 | 1.9955 | 1.9955 | Cl5 | 1.7715 | 2.6896 | 2.3483 | 2.8989 | 2.9249 | 2.9692 | 3.8948 | Cl6 | 1.7715 | 2.6896 | 2.3483 | 2.8989 | 2.9249 | 3.8948 | 2.9692 | F7 | 2.3438 | 1.3462 | 2.6210 | 1.9955 | 2.9692 | 3.8948 | 2.1722 | F8 | 2.3438 | 1.3462 | 2.6210 | 1.9955 | 3.8948 | 2.9692 | 2.1722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.012 | C1 | C2 | F7 | 109.297 | |
C1 | C2 | F8 | 109.297 | C2 | C1 | H3 | 111.012 | |
C2 | C1 | Cl5 | 109.143 | C2 | C1 | Cl6 | 109.143 | |
H3 | C1 | Cl5 | 108.128 | H3 | C1 | Cl6 | 108.128 | |
H4 | C2 | F7 | 109.800 | H4 | C2 | F8 | 109.800 | |
Cl5 | C1 | Cl6 | 111.291 | F7 | C2 | F8 | 107.565 |