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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-213.039212
Energy at 298.15K 
HF Energy-212.727722
Nuclear repulsion energy77.613276
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 CID/3-21G
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 3638 3389 7.66      
2 A 3209 2990 45.07      
3 A 3108 2896 70.04      
4 A 1645 1533 4.06      
5 A 1533 1428 43.81      
6 A 1455 1355 19.98      
7 A 1317 1227 8.84      
8 A 1136 1059 136.48      
9 A 1116 1040 44.18      
10 A 1050 978 112.78      
11 A 539 502 78.98      
12 A 379 353 134.44      

Unscaled Zero Point Vibrational Energy (zpe) 10062.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 9374.2 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 CID/3-21G
ABC
1.48570 0.32801 0.28891

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.025 0.521 0.051
F2 1.157 -0.316 -0.030
O3 -1.177 -0.210 -0.111
H4 0.077 1.036 1.013
H5 0.050 1.235 -0.766
H6 -1.267 -0.870 0.613

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.41011.41591.09291.08591.9798
F21.41012.33812.02102.04342.5683
O31.41592.33812.09472.00590.9841
H41.09292.02102.09471.79042.3664
H51.08592.04342.00591.79042.8408
H61.97982.56830.98412.36642.8408

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 109.852 F2 C1 O3 111.658
F2 C1 H4 107.009 F2 C1 H5 109.220
O3 C1 H4 112.585 O3 C1 H5 105.849
H4 C1 H5 110.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability