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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-214.386111
Energy at 298.15K 
HF Energy-213.897652
Nuclear repulsion energy79.081299
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 MP3/6-31G*
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 3813 3579 36.71      
2 A 3209 3012 44.07      
3 A 3108 2917 64.02      
4 A 1604 1505 2.98      
5 A 1510 1418 64.90      
6 A 1447 1358 20.14      
7 A 1305 1225 5.64      
8 A 1194 1120 159.22      
9 A 1128 1058 123.29      
10 A 1078 1012 72.84      
11 A 556 522 49.39      
12 A 391 367 130.55      

Unscaled Zero Point Vibrational Energy (zpe) 10171.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 9547.0 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 MP3/6-31G*
ABC
1.51288 0.34405 0.30297

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 0.513 0.050
F2 1.129 -0.312 -0.030
O3 -1.147 -0.212 -0.114
H4 0.070 1.018 1.021
H5 0.062 1.231 -0.770
H6 -1.230 -0.825 0.632

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38481.38271.09631.09021.9208
F21.38482.27941.99832.01622.5032
O31.38272.27942.06941.99350.9694
H41.09631.99832.06941.80342.2881
H51.09022.01621.99351.80342.8039
H61.92082.50320.96942.28812.8039

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.207 F2 C1 O3 110.900
F2 C1 H4 106.725 F2 C1 H5 108.518
O3 C1 H4 112.681 O3 C1 H5 106.846
H4 C1 H5 111.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability