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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD(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 CCSD(T)/TZVP
 hartrees
Energy at 0K-214.581456
Energy at 298.15K 
HF Energy-213.991498
Nuclear repulsion energy79.030119
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)/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 3836 3692        
2 A 3167 3048        
3 A 3071 2955        
4 A 1560 1501        
5 A 1493 1437        
6 A 1422 1369        
7 A 1289 1241        
8 A 1150 1107        
9 A 1097 1055        
10 A 1029 991        
11 A 556 536        
12 A 397 382        

Unscaled Zero Point Vibrational Energy (zpe) 10033.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 9657.2 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)/TZVP
ABC
1.51325 0.34296 0.30246

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.016 0.514 0.049
F2 1.131 -0.312 -0.029
O3 -1.147 -0.215 -0.117
H4 0.070 1.009 1.023
H5 0.069 1.228 -0.772
H6 -1.241 -0.797 0.647

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38931.38301.09431.08891.9128
F21.38932.28171.99392.01242.5139
O31.38302.28172.06891.99790.9645
H41.09431.99392.06891.80822.2639
H51.08892.01241.99791.80822.7984
H61.91282.51390.96452.26392.7984

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.811 F2 C1 O3 110.774
F2 C1 H4 106.192 F2 C1 H5 107.981
O3 C1 H4 112.744 O3 C1 H5 107.251
H4 C1 H5 111.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability