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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-214.508137
Energy at 298.15K 
HF Energy-213.956364
Nuclear repulsion energy79.303072
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/6-311G*
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 3848 3669 21.85      
2 A 3168 3020 42.30      
3 A 3064 2921 69.68      
4 A 1570 1497 2.68      
5 A 1505 1435 61.99      
6 A 1445 1378 16.44      
7 A 1306 1246 8.57      
8 A 1186 1130 166.91      
9 A 1112 1061 102.84      
10 A 1064 1015 111.16      
11 A 566 540 56.98      
12 A 418 399 130.96      

Unscaled Zero Point Vibrational Energy (zpe) 10126.3 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 9655.4 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/6-311G*
ABC
1.52882 0.34496 0.30445

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.018 0.509 0.049
F2 1.127 -0.310 -0.028
O3 -1.143 -0.212 -0.115
H4 0.073 1.010 1.024
H5 0.067 1.225 -0.774
H6 -1.249 -0.803 0.634

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38131.37681.09741.09101.9162
F21.38132.27441.99072.00892.5158
O31.37682.27442.06571.99050.9602
H41.09741.99072.06571.81012.2777
H51.09102.00891.99051.81012.7976
H61.91622.51580.96022.27772.7976

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.849 F2 C1 O3 111.103
F2 C1 H4 106.296 F2 C1 H5 108.122
O3 C1 H4 112.723 O3 C1 H5 106.952
H4 C1 H5 111.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability