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All results from a given calculation for CH2FOH (fluoromethanol)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-214.539980
Energy at 298.15K 
HF Energy-213.967249
Nuclear repulsion energy79.311007
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/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 3727 37.18      
2 A 3165 3019 43.91      
3 A 3070 2929 69.62      
4 A 1563 1491 4.75      
5 A 1504 1435 55.52      
6 A 1440 1374 14.62      
7 A 1303 1243 7.06      
8 A 1180 1126 157.40      
9 A 1111 1060 106.89      
10 A 1063 1015 100.41      
11 A 560 535 42.17      
12 A 400 382 116.00      

Unscaled Zero Point Vibrational Energy (zpe) 10132.6 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 9667.5 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/6-311G**
ABC
1.52527 0.34531 0.30467

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.018 0.510 0.048
F2 1.126 -0.310 -0.029
O3 -1.144 -0.214 -0.116
H4 0.070 1.012 1.022
H5 0.068 1.227 -0.773
H6 -1.231 -0.794 0.643

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38071.37911.09701.09121.9012
F21.38072.27421.99222.00952.4985
O31.37912.27422.06671.99460.9591
H41.09701.99222.06671.80722.2578
H51.09122.00951.99461.80722.7889
H61.90122.49850.95912.25782.7889

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.443 F2 C1 O3 110.988
F2 C1 H4 106.478 F2 C1 H5 108.194
O3 C1 H4 112.664 O3 C1 H5 107.119
H4 C1 H5 111.354
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability