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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: MP3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-214.664715
Energy at 298.15K 
HF Energy-213.991205
Nuclear repulsion energy79.730912
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 MP3/6-311+G(3df,2p)
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 3951 3951 56.56      
2 A 3190 3190 26.07      
3 A 3102 3102 50.09      
4 A 1573 1573 1.38      
5 A 1489 1489 31.29      
6 A 1431 1431 20.30      
7 A 1309 1309 8.80      
8 A 1188 1188 155.08      
9 A 1112 1112 151.85      
10 A 1071 1071 73.88      
11 A 559 559 28.29      
12 A 374 374 120.04      

Unscaled Zero Point Vibrational Energy (zpe) 10174.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10174.6 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 MP3/6-311+G(3df,2p)
ABC
1.53996 0.34919 0.30820

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.021 0.507 0.047
F2 1.119 -0.312 -0.025
O3 -1.135 -0.213 -0.118
H4 0.070 1.008 1.014
H5 0.080 1.219 -0.771
H6 -1.276 -0.763 0.650

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.37181.37191.09031.08571.9134
F21.37182.25791.98071.99492.5290
O31.37192.25792.05501.98830.9554
H41.09031.98072.05501.79762.2540
H51.08571.99491.98831.79762.7908
H61.91342.52900.95542.25402.7908

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 109.298 F2 C1 O3 110.760
F2 C1 H4 106.555 F2 C1 H5 107.970
O3 C1 H4 112.651 O3 C1 H5 107.439
H4 C1 H5 111.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability