return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-253.736696
Energy at 298.15K 
HF Energy-253.002888
Nuclear repulsion energy131.187752
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/6-311G**
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 3907 3907 33.56      
2 A 3150 3150 40.51      
3 A 3126 3126 33.52      
4 A 3087 3087 26.19      
5 A 3042 3042 44.82      
6 A 1530 1530 2.65      
7 A 1526 1526 3.76      
8 A 1483 1483 40.96      
9 A 1448 1448 24.51      
10 A 1423 1423 0.78      
11 A 1303 1303 7.54      
12 A 1255 1255 15.14      
13 A 1164 1164 21.13      
14 A 1143 1143 66.19      
15 A 1097 1097 54.64      
16 A 922 922 15.90      
17 A 893 893 35.42      
18 A 530 530 9.98      
19 A 454 454 130.16      
20 A 328 328 12.02      
21 A 170 170 10.68      

Unscaled Zero Point Vibrational Energy (zpe) 16490.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16490.0 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/6-311G**
ABC
0.52514 0.18472 0.15348

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.687 0.579 0.283
C2 -0.718 0.561 -0.283
O3 1.441 -0.519 -0.188
F4 -1.347 -0.601 0.160
H5 1.201 1.488 -0.045
H6 0.632 0.589 1.382
H7 -1.304 1.420 0.058
H8 -0.691 0.526 -1.376
H9 0.933 -1.300 0.040

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51421.41352.35441.09471.10022.17322.15711.9111
C21.51422.41601.39332.14452.14251.09521.09412.5083
O31.41352.41602.81092.02682.08543.37072.65560.9591
F42.35441.39332.81093.30142.61172.02432.01512.3876
H51.09472.14452.02683.30141.78012.50872.50532.8025
H61.10022.14252.08542.61171.78012.48773.05892.3373
H72.17321.09523.37072.02432.50872.48771.79783.5225
H82.15711.09412.65562.01512.50533.05891.79782.8245
H91.91112.50830.95912.38762.80252.33733.52252.8245

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 108.074 C1 C2 H7 111.776
C1 C2 H8 110.550 C1 O3 H9 105.719
C2 C1 O3 111.175 C2 C1 H5 109.519
C2 C1 H6 109.045 O3 C1 H5 107.131
O3 C1 H6 111.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability