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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	-278.139926
Energy at 298.15K
HF Energy	-277.056845
Nuclear repulsion energy	126.207062

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.625	0.000
C2	-0.423	-0.625	0.000
F3	-0.423	1.717	0.000
F4	0.423	-1.717	0.000
H5	1.049	0.667	0.888
H6	1.049	0.667	-0.888
H7	-1.049	-0.667	0.888
H8	-1.049	-0.667	-0.888

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5097	1.3812	2.3416	1.0874	1.0874	2.1509	2.1509
C2	1.5097		2.3416	1.3812	2.1509	2.1509	1.0874	1.0874
F3	1.3812	2.3416		3.5359	2.0142	2.0142	2.6198	2.6198
F4	2.3416	1.3812	3.5359		2.6198	2.6198	2.0142	2.0142
H5	1.0874	2.1509	2.0142	2.6198		1.7767	2.4863	3.0559
H6	1.0874	2.1509	2.0142	2.6198	1.7767		3.0559	2.4863
H7	2.1509	1.0874	2.6198	2.0142	2.4863	3.0559		1.7767
H8	2.1509	1.0874	2.6198	2.0142	3.0559	2.4863	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.106	C1	C2	H7	110.778
C1	C2	H8	110.778	C2	C1	F3	108.106
C2	C1	H5	110.778	C2	C1	H6	110.778
F3	C1	H5	108.780	F3	C1	H6	108.780
F4	C2	H7	108.780	F4	C2	H8	108.780
H5	C1	H6	109.562	H7	C2	H8	109.562

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

using model chemistry: CCSD(T)=FULL/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-278.141168
Energy at 298.15K
HF Energy	-277.057380
Nuclear repulsion energy	128.323073

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.701	0.509
C2	-0.264	-0.701	0.509
F3	-0.264	1.416	-0.545
F4	0.264	-1.416	-0.545
H5	-0.019	1.197	1.437
H6	1.348	0.699	0.410
H7	0.019	-1.197	1.437
H8	-1.348	-0.699	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4983	1.3792	2.3651	1.0896	1.0881	2.1270	2.1374
C2	1.4983		2.3651	1.3792	2.1270	2.1374	1.0896	1.0881
F3	1.3792	2.3651		2.8810	2.0091	2.0062	3.2922	2.5614
F4	2.3651	1.3792	2.8810		3.2922	2.5614	2.0091	2.0062
H5	1.0896	2.1270	2.0091	3.2922		1.7807	2.3950	2.5330
H6	1.0881	2.1374	2.0062	2.5614	1.7807		2.5330	3.0366
H7	2.1270	1.0896	3.2922	2.0091	2.3950	2.5330		1.7807
H8	2.1374	1.0881	2.5614	2.0062	2.5330	3.0366	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.491	C1	C2	H7	109.545
C1	C2	H8	110.465	C2	C1	F3	110.491
C2	C1	H5	109.545	C2	C1	H6	110.465
F3	C1	H5	108.365	F3	C1	H6	108.224
F4	C2	H7	108.365	F4	C2	H8	108.224
H5	C1	H6	109.712	H7	C2	H8	109.712

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

using model chemistry: CCSD(T)=FULL/cc-pVQZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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