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 CH2F2 (Methane, difluoro-)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-236.918164
Energy at 298.15K 
HF Energy-236.608275
Nuclear repulsion energy75.610802
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3153 2934 36.52      
2 A1 1657 1542 5.15      
3 A1 1127 1048 79.33      
4 A1 511 476 9.60      
5 A2 1330 1237 0.00      
6 B1 3205 2982 67.74      
7 B1 1206 1122 23.04      
8 B2 1564 1455 45.10      
9 B2 1193 1110 124.12      

Unscaled Zero Point Vibrational Energy (zpe) 7472.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6953.4 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 CID/3-21G*
ABC
1.61835 0.33453 0.29288

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.509
H2 -0.898 0.000 1.123
H3 0.898 0.000 1.123
F4 0.000 1.133 -0.294
F5 0.000 -1.133 -0.294

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08761.08761.38891.3889
H21.08761.79582.02442.0244
H31.08761.79582.02442.0244
F41.38892.02442.02442.2658
F51.38892.02442.02442.2658

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.291 H2 C1 F4 109.053
H2 C1 F5 109.053 H3 C1 F4 109.053
H3 C1 F5 109.053 F4 C1 F5 109.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability