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

using model chemistry: CCSD=FULL/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2 gauche 1A

Conformer 1 (C2H anti)

Jump to S1C2
Vibrational Frequencies calculated at CCSD=FULL/Sadlej_pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/Sadlej_pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at CCSD=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-277.782651
Energy at 298.15K 
HF Energy-277.013873
Nuclear repulsion energy127.478130
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=FULL/Sadlej_pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3111 3111 13.57      
2 A 3054 3054 35.02      
3 A 1480 1480 2.04      
4 A 1445 1445 12.91      
5 A 1299 1299 2.71      
6 A 1144 1144 61.55      
7 A 1126 1126 23.65      
8 A 887 887 27.56      
9 A 326 326 0.31      
10 A 154 154 3.76      
11 B 3124 3124 29.19      
12 B 3045 3045 10.16      
13 B 1474 1474 6.03      
14 B 1393 1393 10.10      
15 B 1259 1259 7.26      
16 B 1098 1098 51.74      
17 B 911 911 42.02      
18 B 499 499 16.31      

Unscaled Zero Point Vibrational Energy (zpe) 13415.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13415.1 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=FULL/Sadlej_pVTZ
ABC
0.57057 0.16785 0.14660

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.269 0.704 0.514
C2 -0.269 -0.704 0.514
F3 -0.269 1.417 -0.549
F4 0.269 -1.417 -0.549
H5 -0.013 1.214 1.454
H6 1.368 0.699 0.406
H7 0.013 -1.214 1.454
H8 -1.368 -0.699 0.406

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.50781.38862.37311.10541.10452.15112.1586
C21.50782.37311.38862.15112.15861.10541.1045
F31.38862.37312.88502.02962.02683.31862.5683
F42.37311.38862.88503.31862.56832.02962.0268
H51.10542.15112.02963.31861.80862.42752.5675
H61.10452.15862.02682.56831.80862.56753.0722
H72.15111.10543.31862.02962.42752.56751.8086
H82.15861.10452.56832.02682.56753.07221.8086

picture of 1,2-difluoroethane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 109.965 C1 C2 H7 109.849
C1 C2 H8 110.494 C2 C1 F3 109.965
C2 C1 H5 109.849 C2 C1 H6 110.494
F3 C1 H5 108.401 F3 C1 H6 108.230
F4 C2 H7 108.401 F4 C2 H8 108.230
H5 C1 H6 109.858 H7 C2 H8 109.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability