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

using model chemistry: CID/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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-277.596512
Energy at 298.15K 
HF Energy-276.965870
Nuclear repulsion energy125.666999
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/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 3181 3181 0.00      
2 Ag 1562 1562 0.00      
3 Ag 1504 1504 0.00      
4 Ag 1151 1151 0.00      
5 Ag 1107 1107 0.00      
6 Ag 473 473 0.00      
7 Au 3257 3257 41.23      
8 Au 1276 1276 5.94      
9 Au 836 836 0.02      
10 Au 127 127 14.77      
11 Bg 3234 3234 0.00      
12 Bg 1338 1338 0.00      
13 Bg 1213 1213 0.00      
14 Bu 3183 3183 53.20      
15 Bu 1566 1566 3.95      
16 Bu 1398 1398 10.09      
17 Bu 1120 1120 239.99      
18 Bu 291 291 21.61      

Unscaled Zero Point Vibrational Energy (zpe) 13908.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13908.4 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/daug-cc-pVDZ
ABC
1.06469 0.12938 0.12069

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.426 0.626 0.000
C2 -0.426 -0.626 0.000
F3 -0.426 1.722 0.000
F4 0.426 -1.722 0.000
H5 1.052 0.677 0.894
H6 1.052 0.677 -0.894
H7 -1.052 -0.677 0.894
H8 -1.052 -0.677 -0.894

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51491.38842.34841.09271.09272.16382.1638
C21.51492.34841.38842.16382.16381.09271.0927
F31.38842.34843.54832.01942.01942.63552.6355
F42.34841.38843.54832.63552.63552.01942.0194
H51.09272.16382.01942.63551.78842.50183.0753
H61.09272.16382.01942.63551.78843.07532.5018
H72.16381.09272.63552.01942.50183.07531.7884
H82.16381.09272.63552.01943.07532.50181.7884

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 107.894 C1 C2 H7 111.128
C1 C2 H8 111.128 C2 C1 F3 107.894
C2 C1 H5 111.128 C2 C1 H6 111.128
F3 C1 H5 108.373 F3 C1 H6 108.373
F4 C2 H7 108.373 F4 C2 H8 108.373
H5 C1 H6 109.843 H7 C2 H8 109.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability