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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD(T)/cc-pVQZ

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)/cc-pVQZ
 hartrees
Energy at 0K-214.765064
Energy at 298.15K 
HF Energy-214.010594
Nuclear repulsion energy79.329215
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)/cc-pVQZ
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 3851 3734        
2 A 3148 3053        
3 A 3061 2968        
4 A 1547 1500        
5 A 1461 1416        
6 A 1415 1373        
7 A 1284 1245        
8 A 1156 1121        
9 A 1084 1051        
10 A 1038 1006        
11 A 547 530        
12 A 385 373        

Unscaled Zero Point Vibrational Energy (zpe) 9987.7 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 9685.0 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)/cc-pVQZ
ABC
1.53176 0.34471 0.30471

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.018 0.509 0.046
F2 1.128 -0.311 -0.025
O3 -1.140 -0.217 -0.120
H4 0.066 1.010 1.015
H5 0.075 1.219 -0.775
H6 -1.281 -0.753 0.664

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38181.37731.09151.08691.9139
F21.38182.27241.98862.00302.5444
O31.37732.27242.06131.99230.9598
H41.09151.98862.06131.80162.2469
H51.08692.00301.99231.80162.7927
H61.91392.54440.95982.24692.7927

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.635 F2 C1 O3 110.891
F2 C1 H4 106.437 F2 C1 H5 107.860
O3 C1 H4 112.697 O3 C1 H5 107.304
H4 C1 H5 111.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability