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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-214.536637
Energy at 298.15K 
HF Energy-213.938146
Nuclear repulsion energy78.288791
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3802 3692        
2 A 3160 3069        
3 A 3065 2977        
4 A 1513 1470        
5 A 1433 1392        
6 A 1395 1355        
7 A 1251 1215        
8 A 1131 1099        
9 A 1062 1031        
10 A 988 960        
11 A 527 512        
12 A 385 373        

Unscaled Zero Point Vibrational Energy (zpe) 9855.3 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 9571.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVDZ
ABC
1.48649 0.33609 0.29678

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.011 0.520 0.047
F2 1.145 -0.313 -0.026
O3 -1.153 -0.222 -0.120
H4 0.066 1.022 1.029
H5 0.069 1.231 -0.788
H6 -1.280 -0.773 0.666

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.40911.39051.10401.09931.9286
F21.40912.30212.01502.03112.5635
O31.39052.30212.08672.01340.9677
H41.10402.01502.08671.82942.2726
H51.09932.03112.01341.82942.8198
H61.92862.56350.96772.27262.8198

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.399 F2 C1 O3 110.621
F2 C1 H4 105.967 F2 C1 H5 107.493
O3 C1 H4 113.048 O3 C1 H5 107.352
H4 C1 H5 112.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability