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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	-277.925742
Energy at 298.15K
HF Energy	-277.039911
Nuclear repulsion energy	125.939298

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.627	0.000
C2	-0.425	-0.627	0.000
F3	-0.425	1.719	0.000
F4	0.425	-1.719	0.000
H5	1.051	0.672	0.891
H6	1.051	0.672	-0.891
H7	-1.051	-0.672	0.891
H8	-1.051	-0.672	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5144	1.3841	2.3457	1.0897	1.0897	2.1584	2.1584
C2	1.5144		2.3457	1.3841	2.1584	2.1584	1.0897	1.0897
F3	1.3841	2.3457		3.5415	2.0168	2.0168	2.6273	2.6273
F4	2.3457	1.3841	3.5415		2.6273	2.6273	2.0168	2.0168
H5	1.0897	2.1584	2.0168	2.6273		1.7820	2.4946	3.0657
H6	1.0897	2.1584	2.0168	2.6273	1.7820		3.0657	2.4946
H7	2.1584	1.0897	2.6273	2.0168	2.4946	3.0657		1.7820
H8	2.1584	1.0897	2.6273	2.0168	3.0657	2.4946	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.968	C1	C2	H7	110.905
C1	C2	H8	110.905	C2	C1	F3	107.968
C2	C1	H5	110.905	C2	C1	H6	110.905
F3	C1	H5	108.645	F3	C1	H6	108.645
F4	C2	H7	108.645	F4	C2	H8	108.645
H5	C1	H6	109.700	H7	C2	H8	109.700

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

using model chemistry: CCSD/daug-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-277.926927
Energy at 298.15K
HF Energy	-277.040518
Nuclear repulsion energy	128.066125

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.703	0.511
C2	-0.266	-0.703	0.511
F3	-0.266	1.417	-0.546
F4	0.266	-1.417	-0.546
H5	-0.020	1.204	1.439
H6	1.351	0.704	0.410
H7	0.020	-1.204	1.439
H8	-1.351	-0.704	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5033	1.3820	2.3692	1.0920	1.0903	2.1345	2.1457
C2	1.5033		2.3692	1.3820	2.1345	2.1457	1.0920	1.0903
F3	1.3820	2.3692		2.8832	2.0115	2.0089	3.2999	2.5672
F4	2.3692	1.3820	2.8832		3.2999	2.5672	2.0115	2.0089
H5	1.0920	2.1345	2.0115	3.2999		1.7858	2.4076	2.5436
H6	1.0903	2.1457	2.0089	2.5672	1.7858		2.5436	3.0471
H7	2.1345	1.0920	3.2999	2.0115	2.4076	2.5436		1.7858
H8	2.1457	1.0903	2.5672	2.0089	2.5436	3.0471	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.326	C1	C2	H7	109.653
C1	C2	H8	110.642	C2	C1	F3	110.326
C2	C1	H5	109.653	C2	C1	H6	110.642
F3	C1	H5	108.221	F3	C1	H6	108.116
F4	C2	H7	108.221	F4	C2	H8	108.116
H5	C1	H6	109.836	H7	C2	H8	109.836

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

using model chemistry: CCSD/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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