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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-214.695769
Energy at 298.15K 
HF Energy-213.992689
Nuclear repulsion energy79.218353
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 QCISD(T)/cc-pVTZ
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 3844 3646        
2 A 3139 2977        
3 A 3051 2894        
4 A 1547 1467        
5 A 1465 1390        
6 A 1419 1346        
7 A 1286 1220        
8 A 1155 1096        
9 A 1086 1030        
10 A 1044 990        
11 A 547 519        
12 A 388 368        

Unscaled Zero Point Vibrational Energy (zpe) 9984.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 9471.6 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 QCISD(T)/cc-pVTZ
ABC
1.53113 0.34333 0.30367

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 0.509 0.047
F2 1.130 -0.311 -0.026
O3 -1.144 -0.217 -0.120
H4 0.066 1.011 1.016
H5 0.073 1.221 -0.774
H6 -1.274 -0.756 0.666

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38201.38081.09301.08821.9118
F21.38202.27781.99122.00582.5408
O31.38082.27782.06431.99390.9617
H41.09301.99122.06431.80272.2452
H51.08822.00581.99391.80272.7921
H61.91182.54080.96172.24522.7921

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.064 F2 C1 O3 111.062
F2 C1 H4 106.541 F2 C1 H5 107.995
O3 C1 H4 112.602 O3 C1 H5 107.123
H4 C1 H5 111.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability