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

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-253.789188
Energy at 298.15K 
HF Energy-253.029893
Nuclear repulsion energy130.385234
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/TZVP
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 3824 3682        
2 A 3148 3032        
3 A 3126 3010        
4 A 3080 2966        
5 A 3041 2928        
6 A 1517 1461        
7 A 1509 1453        
8 A 1461 1407        
9 A 1430 1377        
10 A 1402 1350        
11 A 1283 1236        
12 A 1232 1186        
13 A 1143 1101        
14 A 1109 1068        
15 A 1053 1014        
16 A 902 869        
17 A 868 835        
18 A 518 499        
19 A 426 411        
20 A 320 308        
21 A 153 147        

Unscaled Zero Point Vibrational Energy (zpe) 16272.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 15668.3 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/TZVP
ABC
0.52597 0.18011 0.15046

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.683 0.577 0.287
C2 -0.716 0.561 -0.285
O3 1.465 -0.514 -0.188
F4 -1.371 -0.602 0.158
H5 1.189 1.490 -0.034
H6 0.624 0.578 1.383
H7 -1.296 1.422 0.055
H8 -0.691 0.522 -1.377
H9 0.980 -1.314 0.046

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51181.42332.37161.09261.09762.16482.15861.9291
C21.51182.43321.40572.13432.14021.09321.09222.5495
O31.42332.43322.85852.02872.09013.38102.67090.9655
F42.37161.40572.85853.31132.62192.02802.01962.4587
H51.09262.13432.02873.31131.77752.48722.50472.8137
H61.09762.14022.09012.62191.77752.48263.05772.3444
H72.16481.09323.38102.02802.48722.48261.79633.5592
H82.15861.09222.67092.01962.50473.05771.79632.8612
H91.92912.54950.96552.45872.81372.34443.55922.8612

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 108.699 C1 C2 H7 111.391
C1 C2 H8 110.955 C1 O3 H9 106.134
C2 C1 O3 111.953 C2 C1 H5 109.004
C2 C1 H6 109.172 O3 C1 H5 106.745
O3 C1 H6 111.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability