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

	hartrees
Energy at 0K	-278.279282
Energy at 298.15K
HF Energy	-278.279282
Nuclear repulsion energy	124.721995

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.630	0.000
C2	-0.427	-0.630	0.000
F3	-0.427	1.741	0.000
F4	0.427	-1.741	0.000
H5	1.056	0.680	0.895
H6	1.056	0.680	-0.895
H7	-1.056	-0.680	0.895
H8	-1.056	-0.680	-0.895

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5230	1.4007	2.3711	1.0951	1.0951	2.1721	2.1721
C2	1.5230		2.3711	1.4007	2.1721	2.1721	1.0951	1.0951
F3	1.4007	2.3711		3.5845	2.0310	2.0310	2.6564	2.6564
F4	2.3711	1.4007	3.5845		2.6564	2.6564	2.0310	2.0310
H5	1.0951	2.1721	2.0310	2.6564		1.7905	2.5117	3.0845
H6	1.0951	2.1721	2.0310	2.6564	1.7905		3.0845	2.5117
H7	2.1721	1.0951	2.6564	2.0310	2.5117	3.0845		1.7905
H8	2.1721	1.0951	2.6564	2.0310	3.0845	2.5117	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.309	C1	C2	H7	111.069
C1	C2	H8	111.069	C2	C1	F3	108.309
C2	C1	H5	111.069	C2	C1	H6	111.069
F3	C1	H5	108.313	F3	C1	H6	108.313
F4	C2	H7	108.313	F4	C2	H8	108.313
H5	C1	H6	109.675	H7	C2	H8	109.675

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

using model chemistry: B97D3/aug-cc-pVQZ

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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Number	Element	Mulliken
1	C	-0.078
2	C	-0.078
3	F	-0.576
4	F	-0.576
5	H	0.327
6	H	0.327
7	H	0.327
8	H	0.327

	hartrees
Energy at 0K	-278.281119
Energy at 298.15K
HF Energy	-278.281119
Nuclear repulsion energy	126.692539

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.705	0.510
C2	-0.268	-0.705	0.510
F3	-0.268	1.449	-0.546
F4	0.268	-1.449	-0.546
H5	-0.012	1.200	1.449
H6	1.358	0.708	0.404
H7	0.012	-1.200	1.449
H8	-1.358	-0.708	0.404

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5083	1.3985	2.3988	1.0980	1.0957	2.1394	2.1574
C2	1.5083		2.3988	1.3985	2.1394	2.1574	1.0980	1.0957
F3	1.3985	2.3988		2.9468	2.0265	2.0236	3.3281	2.5971
F4	2.3988	1.3985	2.9468		3.3281	2.5971	2.0265	2.0236
H5	1.0980	2.1394	2.0265	3.3281		1.7928	2.4008	2.5590
H6	1.0957	2.1574	2.0236	2.5971	1.7928		2.5590	3.0642
H7	2.1394	1.0980	3.3281	2.0265	2.4008	2.5590		1.7928
H8	2.1574	1.0957	2.5971	2.0236	2.5590	3.0642	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.168	C1	C2	H7	109.331
C1	C2	H8	110.891	C2	C1	F3	111.168
C2	C1	H5	109.331	C2	C1	H6	110.891
F3	C1	H5	107.933	F3	C1	H6	107.836
F4	C2	H7	107.933	F4	C2	H8	107.836
H5	C1	H6	109.618	H7	C2	H8	109.618

Number	Element	Mulliken
1	C	-0.062
2	C	-0.062
3	F	-0.567
4	F	-0.567
5	H	0.314
6	H	0.315
7	H	0.314
8	H	0.315

<r²>	89.575
(<r²>)^1/2	9.464

<r²>	81.266
(<r²>)^1/2	9.015

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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