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

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-253.779788
Energy at 298.15K 
HF Energy-252.950433
Nuclear repulsion energy131.751136
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 CCSD(T)/6-31G(2df,p)
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 3854 3854        
2 A 3141 3141        
3 A 3127 3127        
4 A 3077 3077        
5 A 3041 3041        
6 A 1527 1527        
7 A 1521 1521        
8 A 1459 1459        
9 A 1432 1432        
10 A 1404 1404        
11 A 1288 1288        
12 A 1242 1242        
13 A 1154 1154        
14 A 1125 1125        
15 A 1085 1085        
16 A 912 912        
17 A 884 884        
18 A 522 522        
19 A 426 426        
20 A 319 319        
21 A 171 171        

Unscaled Zero Point Vibrational Energy (zpe) 16355.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16355.2 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 CCSD(T)/6-31G(2df,p)
ABC
0.51539 0.19110 0.15640

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.690 0.593 0.272
C2 -0.724 0.569 -0.273
O3 1.413 -0.533 -0.186
F4 -1.312 -0.611 0.160
H5 1.213 1.485 -0.084
H6 0.653 0.631 1.370
H7 -1.319 1.413 0.092
H8 -0.716 0.561 -1.367
H9 0.869 -1.294 0.038

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51541.41412.33911.09411.09962.17762.15991.9100
C21.51542.40581.38792.15112.14421.09521.09452.4710
O31.41412.40582.74842.03052.08693.36582.66940.9620
F42.33911.38792.74843.29132.62052.02542.01582.2892
H51.09412.15112.03053.29131.77762.53942.49422.8033
H61.09962.14422.08692.62051.77762.47653.06122.3517
H72.17761.09523.36582.02542.53942.47651.79373.4815
H82.15991.09452.66942.01582.49423.06121.79372.8159
H91.91002.47100.96202.28922.80332.35173.48152.8159

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 107.264 C1 C2 H7 112.045
C1 C2 H8 110.662 C1 O3 H9 105.414
C2 C1 O3 110.371 C2 C1 H5 109.993
C2 C1 H6 109.125 O3 C1 H5 107.417
O3 C1 H6 111.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability