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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-214.691289
Energy at 298.15K 
HF Energy-213.997478
Nuclear repulsion energy79.365811
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/aug-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 3870 3699 49.43      
2 A 3165 3025 25.17      
3 A 3080 2944 48.14      
4 A 1563 1494 1.38      
5 A 1471 1406 30.99      
6 A 1422 1359 18.24      
7 A 1290 1233 7.66      
8 A 1167 1116 145.83      
9 A 1093 1045 131.38      
10 A 1051 1004 102.68      
11 A 550 526 26.09      
12 A 377 361 113.25      

Unscaled Zero Point Vibrational Energy (zpe) 10049.4 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 9605.2 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/aug-cc-pVTZ
ABC
1.52691 0.34576 0.30527

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.020 0.511 0.047
F2 1.126 -0.312 -0.025
O3 -1.139 -0.216 -0.119
H4 0.068 1.011 1.015
H5 0.078 1.220 -0.774
H6 -1.279 -0.760 0.659

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38061.37791.09111.08671.9176
F21.38062.26901.98802.00172.5401
O31.37792.26902.06111.99340.9600
H41.09111.98802.06111.80222.2531
H51.08672.00171.99341.80222.7963
H61.91762.54010.96002.25312.7963

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.900 F2 C1 O3 110.683
F2 C1 H4 106.499 F2 C1 H5 107.855
O3 C1 H4 112.672 O3 C1 H5 107.374
H4 C1 H5 111.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability