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 | -436.235115 |
Energy at 298.15K | |
HF Energy | -435.174627 |
Nuclear repulsion energy | 119.859227 |
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' | 3109 | 3109 | ||||
2 | A' | 1494 | 1494 | ||||
3 | A' | 1308 | 1308 | ||||
4 | A' | 1074 | 1074 | ||||
5 | A' | 588 | 588 | ||||
6 | A' | 272 | 272 | ||||
7 | A" | 3195 | 3195 | ||||
8 | A" | 1249 | 1249 | ||||
9 | A" | 869 | 869 |
A | B | C |
---|---|---|
1.29514 | 0.09636 | 0.09127 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.525 | -1.458 | 0.000 |
F2 | -0.594 | -2.244 | 0.000 |
I3 | 0.000 | 0.608 | 0.000 |
H4 | 1.098 | -1.640 | 0.901 |
H5 | 1.098 | -1.640 | -0.901 |
C1 | F2 | I3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3673 | 2.1315 | 1.0832 | 1.0832 | F2 | 1.3673 | 2.9130 | 2.0095 | 2.0095 | I3 | 2.1315 | 2.9130 | 2.6589 | 2.6589 | H4 | 1.0832 | 2.0095 | 2.6589 | 1.8027 | H5 | 1.0832 | 2.0095 | 2.6589 | 1.8027 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | I3 | 110.830 | F2 | C1 | H4 | 109.626 | |
F2 | C1 | H5 | 109.626 | I3 | C1 | H4 | 107.043 | |
I3 | C1 | H5 | 107.043 | H4 | C1 | H5 | 112.629 |