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

using model chemistry: QCISD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-238.503616
Energy at 298.15K 
HF Energy-237.930058
Nuclear repulsion energy76.319629
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 QCISD/aug-cc-pVDZ
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 3104 3007 37.34      
2 A1 1521 1473 0.65      
3 A1 1101 1066 97.46      
4 A1 513 497 5.11      
5 A2 1261 1222 0.00      
6 B1 3187 3087 26.25      
7 B1 1173 1136 17.12      
8 B2 1448 1403 14.41      
9 B2 1089 1055 247.34      

Unscaled Zero Point Vibrational Energy (zpe) 7197.8 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 6972.5 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 QCISD/aug-cc-pVDZ
ABC
1.60257 0.34563 0.30179

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.513
H2 -0.923 0.000 1.112
H3 0.923 0.000 1.112
F4 0.000 1.113 -0.295
F5 0.000 -1.113 -0.295

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10031.10031.37521.3752
H21.10031.84612.01722.0172
H31.10031.84612.01722.0172
F41.37522.01722.01722.2257
F51.37522.01722.01722.2257

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 114.051 H2 C1 F4 108.647
H2 C1 F5 108.647 H3 C1 F4 108.647
H3 C1 F5 108.647 F4 C1 F5 108.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability