return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-214.845312
Energy at 298.15K-214.840857
HF Energy-213.899216
Nuclear repulsion energy80.290629
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 HF/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 4096 3859 65.74 64.45 0.31 0.48
2 A 3349 3155 63.85 65.50 0.47 0.64
3 A 3251 3063 84.82 92.56 0.16 0.27
4 A 1705 1606 7.31 8.99 0.73 0.84
5 A 1620 1526 78.95 5.42 0.75 0.86
6 A 1526 1438 32.80 6.54 0.75 0.85
7 A 1394 1313 13.20 7.45 0.74 0.85
8 A 1268 1194 196.05 4.71 0.38 0.55
9 A 1198 1128 145.64 3.17 0.34 0.51
10 A 1142 1076 86.82 2.41 0.54 0.70
11 A 592 558 46.88 1.48 0.65 0.79
12 A 394 371 148.00 3.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10766.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10143.7 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 MP2=FULL/6-31G*
ABC
1.51611 0.34126 0.30110

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.017 0.512 0.050
F2 1.135 -0.310 -0.030
O3 -1.150 -0.214 -0.116
H4 0.068 1.015 1.021
H5 0.057 1.228 -0.770
H6 -1.237 -0.818 0.641

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.39011.38381.09541.08901.9211
F21.39012.28841.99972.01892.5166
O31.38382.28842.07021.99080.9724
H41.09541.99972.07021.80382.2820
H51.08902.01891.99081.80382.8021
H61.92112.51660.97242.28202.8021

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 109.902 F2 C1 O3 110.777
F2 C1 H4 106.813 F2 C1 H5 108.463
O3 C1 H4 112.384 O3 C1 H5 107.479
H4 C1 H5 110.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability