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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: MP4/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/Def2TZVPP
 hartrees
Energy at 0K-214.708172
Energy at 298.15K 
HF Energy-214.004171
Nuclear repulsion energy79.077883
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 MP4/Def2TZVPP
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 3836 3836        
2 A 3157 3157        
3 A 3065 3065        
4 A 1544 1544        
5 A 1463 1463        
6 A 1413 1413        
7 A 1281 1281        
8 A 1143 1143        
9 A 1079 1079        
10 A 1024 1024        
11 A 542 542        
12 A 386 386        

Unscaled Zero Point Vibrational Energy (zpe) 9966.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9966.4 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 MP4/Def2TZVPP
ABC
1.52290 0.34230 0.30257

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.017 0.512 0.047
F2 1.133 -0.311 -0.026
O3 -1.145 -0.218 -0.120
H4 0.066 1.011 1.016
H5 0.072 1.220 -0.776
H6 -1.276 -0.757 0.666

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38811.38221.09181.08691.9145
F21.38812.28111.99302.00812.5451
O31.38222.28112.06571.99520.9617
H41.09181.99302.06571.80432.2470
H51.08692.00811.99521.80432.7940
H61.91452.54510.96172.24702.7940

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.191 F2 C1 O3 110.862
F2 C1 H4 106.350 F2 C1 H5 107.838
O3 C1 H4 112.700 O3 C1 H5 107.210
H4 C1 H5 111.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability