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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-214.466662
Energy at 298.15K 
HF Energy-213.917817
Nuclear repulsion energy78.848774
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-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 3820 3641        
2 A 3137 2990        
3 A 3038 2895        
4 A 1532 1460        
5 A 1468 1399        
6 A 1419 1353        
7 A 1274 1214        
8 A 1168 1113        
9 A 1087 1036        
10 A 1042 993        
11 A 551 525        
12 A 400 381        

Unscaled Zero Point Vibrational Energy (zpe) 9967.4 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 9500.0 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 QCISD(T)/cc-pVDZ
ABC
1.50960 0.34126 0.30141

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.016 0.510 0.048
F2 1.134 -0.311 -0.029
O3 -1.150 -0.216 -0.117
H4 0.069 1.024 1.030
H5 0.063 1.238 -0.779
H6 -1.232 -0.793 0.657

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38801.38391.10951.10341.9045
F21.38802.28742.00872.02672.5102
O31.38392.28742.08352.00640.9687
H41.10952.00872.08351.82132.2665
H51.10342.02672.00641.82132.8047
H61.90452.51020.96872.26652.8047

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 106.772 F2 C1 O3 111.220
F2 C1 H4 106.555 F2 C1 H5 108.338
O3 C1 H4 112.902 O3 C1 H5 107.000
H4 C1 H5 110.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability