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All results from a given calculation for CH2FCH2OH (2-fluoroethanol)

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-253.663951
Energy at 298.15K 
HF Energy-252.946172
Nuclear repulsion energy130.752930
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=FULL/cc-pVDZ
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 3817 3684        
2 A 3139 3029        
3 A 3120 3011        
4 A 3069 2962        
5 A 3022 2916        
6 A 1497 1445        
7 A 1494 1442        
8 A 1452 1402        
9 A 1418 1368        
10 A 1389 1341        
11 A 1268 1223        
12 A 1232 1189        
13 A 1139 1099        
14 A 1121 1082        
15 A 1066 1029        
16 A 908 876        
17 A 874 843        
18 A 520 502        
19 A 444 428        
20 A 319 308        
21 A 167 161        

Unscaled Zero Point Vibrational Energy (zpe) 16236.3 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 15669.7 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=FULL/cc-pVDZ
ABC
0.51367 0.18632 0.15345

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.694 0.585 0.278
C2 -0.719 0.572 -0.277
O3 1.432 -0.533 -0.188
F4 -1.338 -0.609 0.159
H5 1.218 1.494 -0.068
H6 0.645 0.618 1.387
H7 -1.313 1.433 0.082
H8 -0.703 0.556 -1.382
H9 0.888 -1.300 0.045

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51801.41792.35991.10471.11122.18722.16961.9095
C21.51802.41921.40262.15592.15231.10581.10512.4878
O31.41792.41922.79222.04182.10333.38642.67770.9690
F42.35991.40262.79223.31812.63572.04402.03352.3332
H51.10472.15592.04183.31811.79242.53582.50982.8162
H61.11122.15232.10332.63571.79242.49033.08052.3538
H72.18721.10583.38642.04402.53582.49031.81133.5091
H82.16961.10512.67772.03352.50983.08051.81132.8310
H91.90952.48780.96902.33322.81622.35383.50912.8310

picture of 2-fluoroethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 107.742 C1 C2 H7 111.981
C1 C2 H8 110.618 C1 O3 H9 104.688
C2 C1 O3 110.937 C2 C1 H5 109.567
C2 C1 H6 108.906 O3 C1 H5 107.421
O3 C1 H6 111.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability