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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD(T)=FULL/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)=FULL/TZVP
 hartrees
Energy at 0K-214.634270
Energy at 298.15K 
HF Energy-213.991591
Nuclear repulsion energy79.073514
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/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 3838 3669        
2 A 3166 3027        
3 A 3069 2934        
4 A 1561 1492        
5 A 1495 1429        
6 A 1423 1360        
7 A 1291 1234        
8 A 1153 1102        
9 A 1097 1049        
10 A 1031 985        
11 A 557 533        
12 A 398 380        

Unscaled Zero Point Vibrational Energy (zpe) 10038.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 9597.0 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 CCSD(T)=FULL/TZVP
ABC
1.51654 0.34316 0.30276

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.016 0.513 0.049
F2 1.131 -0.311 -0.028
O3 -1.146 -0.215 -0.117
H4 0.069 1.008 1.022
H5 0.069 1.226 -0.772
H6 -1.244 -0.794 0.648

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38851.38191.09361.08831.9122
F21.38852.28071.99302.01122.5158
O31.38192.28072.06701.99580.9643
H41.09361.99302.06701.80752.2611
H51.08832.01121.99581.80752.7967
H61.91222.51580.96432.26112.7967

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.852 F2 C1 O3 110.820
F2 C1 H4 106.218 F2 C1 H5 107.973
O3 C1 H4 112.708 O3 C1 H5 107.198
H4 C1 H5 111.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability