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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: MP4/aug-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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-214.719912
Energy at 298.15K 
HF Energy-213.996413
Nuclear repulsion energy78.883349
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 MP4/aug-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 3809 3707        
2 A 3150 3065        
3 A 3059 2977        
4 A 1541 1500        
5 A 1443 1404        
6 A 1399 1361        
7 A 1265 1231        
8 A 1134 1104        
9 A 1067 1039        
10 A 1000 973        
11 A 533 519        
12 A 382 371        

Unscaled Zero Point Vibrational Energy (zpe) 9890.7 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 9625.6 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 MP4/aug-cc-pVTZ
ABC
1.51374 0.34078 0.30119

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.015 0.514 0.047
F2 1.136 -0.312 -0.025
O3 -1.146 -0.220 -0.120
H4 0.065 1.012 1.019
H5 0.073 1.221 -0.779
H6 -1.285 -0.755 0.670

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.39391.38401.09291.08841.9212
F21.39392.28551.99672.01172.5574
O31.38402.28552.06911.99920.9643
H41.09291.99672.06911.80962.2512
H51.08842.01171.99921.80962.8018
H61.92122.55740.96432.25122.8018

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.471 F2 C1 O3 110.719
F2 C1 H4 106.188 F2 C1 H5 107.638
O3 C1 H4 112.780 O3 C1 H5 107.318
H4 C1 H5 112.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability