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

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-253.579009
Energy at 298.15K 
HF Energy-252.922316
Nuclear repulsion energy130.896592
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 QCISD(T)/6-31G*
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 3723 3571        
2 A 3133 3006        
3 A 3113 2987        
4 A 3070 2945        
5 A 3024 2901        
6 A 1552 1488        
7 A 1545 1482        
8 A 1467 1408        
9 A 1436 1378        
10 A 1411 1354        
11 A 1280 1228        
12 A 1244 1194        
13 A 1158 1110        
14 A 1122 1077        
15 A 1075 1031        
16 A 919 882        
17 A 889 853        
18 A 529 508        
19 A 443 425        
20 A 327 313        
21 A 171 164        

Unscaled Zero Point Vibrational Energy (zpe) 16315.9 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 15651.9 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 QCISD(T)/6-31G*
ABC
0.50864 0.18862 0.15461

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.689 0.592 0.280
C2 -0.717 0.578 -0.279
O3 1.422 -0.534 -0.189
F4 -1.326 -0.614 0.161
H5 1.225 1.488 -0.059
H6 0.641 0.613 1.383
H7 -1.319 1.425 0.078
H8 -0.703 0.560 -1.376
H9 0.881 -1.312 0.037

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51331.42342.35101.09771.10352.18332.16361.9292
C21.51332.41301.40902.15582.14671.09851.09722.4954
O31.42342.41302.77172.03522.09703.38002.66850.9749
F42.35101.40902.77173.31242.62082.04062.03212.3178
H51.09772.15582.03523.31241.78442.54852.51212.8226
H61.10352.14672.09702.62081.78442.49093.06922.3614
H72.18331.09853.38002.04062.54852.49091.80073.5119
H82.16361.09722.66852.03212.51213.06921.80072.8300
H91.92922.49540.97492.31782.82262.36143.51192.8300

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 107.071 C1 C2 H7 112.452
C1 C2 H8 110.946 C1 O3 H9 105.575
C2 C1 O3 110.466 C2 C1 H5 110.292
C2 C1 H6 109.241 O3 C1 H5 106.949
O3 C1 H6 111.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability