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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: QCISD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-214.582280
Energy at 298.15K 
HF Energy-213.991426
Nuclear repulsion energy78.997355
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)/TZVP
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 3833 3692        
2 A 3166 3049        
3 A 3069 2956        
4 A 1559 1501        
5 A 1492 1437        
6 A 1421 1369        
7 A 1287 1240        
8 A 1148 1106        
9 A 1095 1055        
10 A 1026 988        
11 A 555 535        
12 A 397 383        

Unscaled Zero Point Vibrational Energy (zpe) 10023.7 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 9654.8 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)/TZVP
ABC
1.51222 0.34263 0.30219

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.016 0.515 0.049
F2 1.132 -0.312 -0.028
O3 -1.147 -0.216 -0.117
H4 0.070 1.010 1.023
H5 0.069 1.228 -0.772
H6 -1.242 -0.796 0.648

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.39031.38351.09441.08901.9131
F21.39032.28271.99452.01312.5152
O31.38352.28272.06941.99830.9647
H41.09441.99452.06941.80872.2636
H51.08902.01311.99831.80872.7988
H61.91312.51520.96472.26362.7988

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.790 F2 C1 O3 110.769
F2 C1 H4 106.176 F2 C1 H5 107.967
O3 C1 H4 112.750 O3 C1 H5 107.246
H4 C1 H5 111.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability