CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-278.096191
Energy at 298.15K
HF Energy	-278.096191
Nuclear repulsion energy	124.832204

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2966	2946	0.00
2	A_g	1458	1448	0.00
3	A_g	1390	1380	0.00
4	A_g	1055	1047	0.00
5	A_g	1027	1020	0.00
6	A_g	444	441	0.00
7	A_u	3036	3015	53.80
8	A_u	1185	1177	2.49
9	A_u	789	784	0.03
10	A_u	105	104	10.84
11	B_g	3008	2987	0.00
12	B_g	1256	1247	0.00
13	B_g	1134	1126	0.00
14	B_u	2974	2954	63.49
15	B_u	1471	1461	2.17
16	B_u	1311	1301	4.88
17	B_u	1041	1034	188.51
18	B_u	265	263	16.49

Unscaled Zero Point Vibrational Energy (zpe) 12956.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12867.4 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 PBEPBE/cc-pVTZ

A	B	C
1.05960	0.12729	0.11885

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.630	0.000
C2	-0.426	-0.630	0.000
F3	-0.426	1.738	0.000
F4	0.426	-1.738	0.000
H5	1.061	0.672	0.898
H6	1.061	0.672	-0.898
H7	-1.061	-0.672	0.898
H8	-1.061	-0.672	-0.898

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5202	1.3975	2.3673	1.1006	1.1006	2.1702	2.1702
C2	1.5202		2.3673	1.3975	2.1702	2.1702	1.1006	1.1006
F3	1.3975	2.3673		3.5782	2.0379	2.0379	2.6485	2.6485
F4	2.3673	1.3975	3.5782		2.6485	2.6485	2.0379	2.0379
H5	1.1006	2.1702	2.0379	2.6485		1.7961	2.5109	3.0872
H6	1.1006	2.1702	2.0379	2.6485	1.7961		3.0872	2.5109
H7	2.1702	1.1006	2.6485	2.0379	2.5109	3.0872		1.7961
H8	2.1702	1.1006	2.6485	2.0379	3.0872	2.5109	1.7961

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	108.383	C1	C2	H7	110.779
C1	C2	H8	110.779	C2	C1	F3	108.383
C2	C1	H5	110.779	C2	C1	H6	110.779
F3	C1	H5	108.742	F3	C1	H6	108.742
F4	C2	H7	108.742	F4	C2	H8	108.742
H5	C1	H6	109.363	H7	C2	H8	109.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.088
2	C	0.088
3	F	-0.214
4	F	-0.214
5	H	0.063
6	H	0.063
7	H	0.063
8	H	0.063

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.210	2.622	0.000
y	2.622	-28.695	0.000
z	0.000	0.000	-21.767

Traceless
	x	y	z
x	3.021	2.622	0.000
y	2.622	-6.707	0.000
z	0.000	0.000	3.686

Polar
3z²-r²	7.372
x²-y²	6.485
xy	2.622
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.192	0.030	0.000
y	0.030	4.315	0.000
z	0.000	0.000	3.858

<r²> (average value of r²) Å²

<r²>	89.211
(<r²>)^1/2	9.445

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-278.098135
Energy at 298.15K
HF Energy	-278.098135
Nuclear repulsion energy	126.816231

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3001	2980	15.43
2	A	2957	2937	41.44
3	A	1431	1421	0.22
4	A	1377	1367	10.80
5	A	1257	1249	1.58
6	A	1088	1081	2.23
7	A	1077	1070	83.65
8	A	845	839	21.32
9	A	312	310	0.37
10	A	146	145	3.08
11	B	3015	2994	40.53
12	B	2947	2926	9.56
13	B	1428	1418	8.79
14	B	1349	1340	5.73
15	B	1215	1207	5.01
16	B	1050	1043	50.93
17	B	874	868	39.97
18	B	477	473	13.73

Unscaled Zero Point Vibrational Energy (zpe) 12922.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12833.5 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 PBEPBE/cc-pVTZ

A	B	C
0.57785	0.16314	0.14328

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.703	0.508
C2	-0.268	-0.703	0.508
F3	-0.268	1.445	-0.545
F4	0.268	-1.445	-0.545
H5	-0.005	1.198	1.456
H6	1.364	0.698	0.402
H7	0.005	-1.198	1.456
H8	-1.364	-0.698	0.402

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5057	1.3956	2.3931	1.1035	1.1014	2.1411	2.1543
C2	1.5057		2.3931	1.3956	2.1411	2.1543	1.1035	1.1014
F3	1.3956	2.3931		2.9399	2.0335	2.0298	3.3268	2.5869
F4	2.3931	1.3956	2.9399		3.3268	2.5869	2.0335	2.0298
H5	1.1035	2.1411	2.0335	3.3268		1.7991	2.3966	2.5604
H6	1.1014	2.1543	2.0298	2.5869	1.7991		2.5604	3.0652
H7	2.1411	1.1035	3.3268	2.0335	2.3966	2.5604		1.7991
H8	2.1543	1.1014	2.5869	2.0298	2.5604	3.0652	1.7991

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	111.087	C1	C2	H7	109.319
C1	C2	H8	110.483	C2	C1	F3	111.087
C2	C1	H5	109.319	C2	C1	H6	110.483
F3	C1	H5	108.352	F3	C1	H6	108.188
F4	C2	H7	108.352	F4	C2	H8	108.188
H5	C1	H6	109.364	H7	C2	H8	109.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.103
2	C	0.103
3	F	-0.211
4	F	-0.211
5	H	0.046
6	H	0.062
7	H	0.046
8	H	0.062

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	2.427	2.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.903	1.475	0.000
y	1.475	-26.085	0.000
z	0.000	0.000	-22.430

Traceless
	x	y	z
x	2.354	1.475	0.000
y	1.475	-3.918	0.000
z	0.000	0.000	1.564

Polar
3z²-r²	3.128
x²-y²	4.181
xy	1.475
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.016	0.091	0.000
y	0.091	4.369	0.000
z	0.000	0.000	4.137

<r²> (average value of r²) Å²

<r²>	80.938
(<r²>)^1/2	8.997

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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