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All results from a given calculation for CH2CF2 (Ethene, 1,1-difluoro-)

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-276.351059
Energy at 298.15K-276.353542
HF Energy-275.737444
Nuclear repulsion energy116.879386
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/6-31G*
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 3239 3085 4.03      
2 A1 1828 1741 222.06      
3 A1 1441 1372 2.28      
4 A1 947 901 69.54      
5 A1 541 515 5.22      
6 A2 735 700 0.00      
7 B1 812 773 77.45      
8 B1 607 578 5.90      
9 B2 3340 3181 0.01      
10 B2 1380 1314 213.02      
11 B2 986 939 13.31      
12 B2 436 415 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 8145.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7756.8 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/6-31G*
ABC
0.35923 0.34464 0.17589

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.378
C2 0.000 0.000 0.050
H3 0.000 0.937 1.909
H4 0.000 -0.937 1.909
F5 0.000 1.094 -0.688
F6 0.000 -1.094 -0.688

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32831.07621.07622.33852.3385
C21.32832.08112.08111.32001.3200
H31.07622.08111.87312.60173.2966
H41.07622.08111.87313.29662.6017
F52.33851.32002.60173.29662.1881
F62.33851.32003.29662.60172.1881

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 124.020 C1 C2 F6 124.020
C2 C1 H3 119.512 C2 C1 H4 119.512
H3 C1 H4 120.976 F5 C2 F6 111.960
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability