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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD(T)=FULL/daug-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 CCSD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-214.768400
Energy at 298.15K 
HF Energy-213.997785
Nuclear repulsion energy79.333193
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)=FULL/daug-cc-pVTZ
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 3842 3842        
2 A 3145 3145        
3 A 3066 3066        
4 A 1560 1560        
5 A 1462 1462        
6 A 1418 1418        
7 A 1284 1284        
8 A 1155 1155        
9 A 1088 1088        
10 A 1034 1034        
11 A 546 546        
12 A 385 385        

Unscaled Zero Point Vibrational Energy (zpe) 9991.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9991.2 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)=FULL/daug-cc-pVTZ
ABC
1.52659 0.34532 0.30506

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.017 0.511 0.047
F2 1.128 -0.311 -0.025
O3 -1.139 -0.218 -0.120
H4 0.063 1.009 1.016
H5 0.075 1.219 -0.776
H6 -1.280 -0.753 0.666

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38341.37681.09061.08651.9139
F21.38342.27001.98932.00332.5432
O31.37682.27002.05921.99150.9607
H41.09061.98932.05921.80412.2427
H51.08652.00331.99151.80412.7926
H61.91392.54320.96072.24272.7926

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.621 F2 C1 O3 110.655
F2 C1 H4 106.445 F2 C1 H5 107.800
O3 C1 H4 112.628 O3 C1 H5 107.313
H4 C1 H5 111.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability