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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-214.667603
Energy at 298.15K 
HF Energy-213.993585
Nuclear repulsion energy79.687644
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 MP3/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 3931 3713 51.09      
2 A 3186 3009 34.04      
3 A 3099 2927 56.62      
4 A 1572 1485 1.90      
5 A 1493 1411 37.29      
6 A 1439 1360 20.64      
7 A 1311 1238 8.06      
8 A 1189 1123 160.01      
9 A 1120 1058 150.05      
10 A 1077 1017 55.77      
11 A 561 530 28.48      
12 A 383 362 116.32      

Unscaled Zero Point Vibrational Energy (zpe) 10179.1 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 9616.2 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 MP3/cc-pVTZ
ABC
1.54356 0.34818 0.30754

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.022 0.506 0.046
F2 1.121 -0.311 -0.026
O3 -1.137 -0.213 -0.118
H4 0.069 1.010 1.012
H5 0.078 1.219 -0.769
H6 -1.269 -0.761 0.655

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.37081.37441.08961.08491.9086
F21.37082.26201.98141.99532.5250
O31.37442.26202.05601.98810.9563
H41.08961.98142.05601.79292.2481
H51.08491.99531.98811.79292.7862
H61.90862.52500.95632.24812.7862

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.617 F2 C1 O3 110.969
F2 C1 H4 106.721 F2 C1 H5 108.123
O3 C1 H4 112.598 O3 C1 H5 107.298
H4 C1 H5 111.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability