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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-238.567070
Energy at 298.15K 
HF Energy-237.997378
Nuclear repulsion energy77.300483
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/TZVP
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 3117 2975 44.81      
2 A1 1582 1510 3.14      
3 A1 1149 1097 111.51      
4 A1 545 520 6.20      
5 A2 1316 1256 0.00      
6 B1 3191 3045 41.02      
7 B1 1224 1169 24.33      
8 B2 1524 1455 38.55      
9 B2 1144 1092 246.41      

Unscaled Zero Point Vibrational Energy (zpe) 7395.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7058.4 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 CCSD/TZVP
ABC
1.65470 0.35356 0.30912

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.909 0.000 1.102
H3 0.909 0.000 1.102
F4 0.000 1.100 -0.290
F5 0.000 -1.100 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08941.08941.35591.3559
H21.08941.81871.99391.9939
H31.08941.81871.99391.9939
F41.35591.99391.99392.2009
F51.35591.99391.99392.2009

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 113.177 H2 C1 F4 108.765
H2 C1 F5 108.765 H3 C1 F4 108.765
H3 C1 F5 108.765 F4 C1 F5 108.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability