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 | -7055.875933 |
Energy at 298.15K | |
HF Energy | -7055.299260 |
Nuclear repulsion energy | 215.217583 |
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' | 3102 | 2986 | ||||
2 | A' | 1515 | 1458 | ||||
3 | A' | 1338 | 1288 | ||||
4 | A' | 1098 | 1057 | ||||
5 | A' | 562 | 541 | ||||
6 | A' | 267 | 257 | ||||
7 | A" | 3186 | 3067 | ||||
8 | A" | 1268 | 1221 | ||||
9 | A" | 886 | 853 |
A | B | C |
---|---|---|
1.28534 | 0.09325 | 0.08846 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.526 | -1.495 | 0.000 |
F2 | -0.595 | -2.274 | 0.000 |
I3 | 0.000 | 0.619 | 0.000 |
H4 | 1.101 | -1.684 | 0.907 |
H5 | 1.101 | -1.684 | -0.907 |
C1 | F2 | I3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3645 | 2.1785 | 1.0908 | 1.0908 | F2 | 1.3645 | 2.9532 | 2.0118 | 2.0118 | I3 | 2.1785 | 2.9532 | 2.7086 | 2.7086 | H4 | 1.0908 | 2.0118 | 2.7086 | 1.8149 | H5 | 1.0908 | 2.0118 | 2.7086 | 1.8149 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | I3 | 110.825 | F2 | C1 | H4 | 109.547 | |
F2 | C1 | H5 | 109.547 | I3 | C1 | H4 | 107.144 | |
I3 | C1 | H5 | 107.144 | H4 | C1 | H5 | 112.598 |