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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: CISD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H anti 1Ag
Energy calculated at CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-277.599533
Energy at 298.15K 
HF Energy-276.965818
Nuclear repulsion energy125.608912
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 CISD/daug-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 Ag 3179 3179 0.00      
2 Ag 1561 1561 0.00      
3 Ag 1501 1501 0.00      
4 Ag 1150 1150 0.00      
5 Ag 1102 1102 0.00      
6 Ag 472 472 0.00      
7 Au 3255 3255 41.54      
8 Au 1274 1274 5.82      
9 Au 835 835 0.02      
10 Au 127 127 14.76      
11 Bg 3232 3232 0.00      
12 Bg 1336 1336 0.00      
13 Bg 1212 1212 0.00      
14 Bu 3182 3182 53.54      
15 Bu 1565 1565 3.82      
16 Bu 1396 1396 9.93      
17 Bu 1114 1114 239.98      
18 Bu 291 291 21.62      

Unscaled Zero Point Vibrational Energy (zpe) 13891.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13891.0 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 CISD/daug-cc-pVDZ
ABC
1.06357 0.12929 0.12060

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.427 0.626 0.000
C2 -0.427 -0.626 0.000
F3 -0.427 1.723 0.000
F4 0.427 -1.723 0.000
H5 1.052 0.677 0.895
H6 1.052 0.677 -0.895
H7 -1.052 -0.677 0.895
H8 -1.052 -0.677 -0.895

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51481.38982.34881.09281.09282.16422.1642
C21.51482.34881.38982.16422.16421.09281.0928
F31.38982.34883.54992.02032.02032.63632.6363
F42.34881.38983.54992.63632.63632.02032.0203
H51.09282.16422.02032.63631.78902.50213.0759
H61.09282.16422.02032.63631.78903.07592.5021
H72.16421.09282.63632.02032.50213.07591.7890
H82.16421.09282.63632.02033.07592.50211.7890

picture of 1,2-difluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 107.847 C1 C2 H7 111.159
C1 C2 H8 111.159 C2 C1 F3 107.847
C2 C1 H5 111.159 C2 C1 H6 111.159
F3 C1 H5 108.340 F3 C1 H6 108.340
F4 C2 H7 108.340 F4 C2 H8 108.340
H5 C1 H6 109.888 H7 C2 H8 109.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability