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 CH2FOH (fluoromethanol)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-214.701733
Energy at 298.15K 
HF Energy-213.993231
Nuclear repulsion energy79.509379
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 MP2=FULL/cc-pVTZ
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 3879 3683 55.93 58.72 0.24 0.39
2 A 3199 3037 30.59 59.12 0.46 0.63
3 A 3116 2958 56.09 99.74 0.11 0.20
4 A 1573 1494 1.65 4.65 0.73 0.84
5 A 1480 1405 27.33 2.55 0.74 0.85
6 A 1422 1350 17.26 3.59 0.75 0.85
7 A 1302 1236 8.06 3.93 0.69 0.82
8 A 1170 1111 141.26 3.45 0.22 0.36
9 A 1094 1038 146.58 1.69 0.35 0.52
10 A 1052 999 88.37 2.48 0.55 0.71
11 A 553 525 27.81 1.67 0.57 0.72
12 A 398 377 113.73 2.97 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 10117.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9606.0 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 MP2=FULL/cc-pVTZ
ABC
1.54743 0.34535 0.30560

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.018 0.506 0.047
F2 1.128 -0.309 -0.026
O3 -1.140 -0.215 -0.119
H4 0.065 1.006 1.010
H5 0.071 1.214 -0.769
H6 -1.273 -0.755 0.663

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.37861.37431.08571.08101.9073
F21.37862.27111.98171.99652.5371
O31.37432.27112.05361.98230.9600
H41.08571.98172.05361.79072.2386
H51.08101.99651.98231.79072.7809
H61.90732.53710.96002.23862.7809

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.285 F2 C1 O3 111.181
F2 C1 H4 106.461 F2 C1 H5 107.925
O3 C1 H4 112.671 O3 C1 H5 107.077
H4 C1 H5 111.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability