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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	-278.343960
Energy at 298.15K
HF Energy	-278.343960
Nuclear repulsion energy	125.956564

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.629	0.000
C2	-0.423	-0.629	0.000
F3	-0.423	1.721	0.000
F4	0.423	-1.721	0.000
H5	1.051	0.674	0.890
H6	1.051	0.674	-0.890
H7	-1.051	-0.674	0.890
H8	-1.051	-0.674	-0.890

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5151	1.3811	2.3500	1.0904	1.0904	2.1588	2.1588
C2	1.5151		2.3500	1.3811	2.1588	2.1588	1.0904	1.0904
F3	1.3811	2.3500		3.5446	2.0145	2.0145	2.6316	2.6316
F4	2.3500	1.3811	3.5446		2.6316	2.6316	2.0145	2.0145
H5	1.0904	2.1588	2.0145	2.6316		1.7803	2.4967	3.0664
H6	1.0904	2.1588	2.0145	2.6316	1.7803		3.0664	2.4967
H7	2.1588	1.0904	2.6316	2.0145	2.4967	3.0664		1.7803
H8	2.1588	1.0904	2.6316	2.0145	3.0664	2.4967	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.377	C1	C2	H7	110.847
C1	C2	H8	110.847	C2	C1	F3	108.377
C2	C1	H5	110.847	C2	C1	H6	110.847
F3	C1	H5	108.627	F3	C1	H6	108.627
F4	C2	H7	108.627	F4	C2	H8	108.627
H5	C1	H6	109.452	H7	C2	H8	109.452

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

using model chemistry: wB97X-D/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-278.345568
Energy at 298.15K
HF Energy	-278.345568
Nuclear repulsion energy	127.967521

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.703	0.506
C2	-0.265	-0.703	0.506
F3	-0.265	1.428	-0.542
F4	0.265	-1.428	-0.542
H5	-0.017	1.197	1.439
H6	1.351	0.705	0.406
H7	0.017	-1.197	1.439
H8	-1.351	-0.705	0.406

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5021	1.3799	2.3748	1.0925	1.0910	2.1307	2.1452
C2	1.5021		2.3748	1.3799	2.1307	2.1452	1.0925	1.0910
F3	1.3799	2.3748		2.9047	2.0098	2.0080	3.3004	2.5746
F4	2.3748	1.3799	2.9047		3.3004	2.5746	2.0098	2.0080
H5	1.0925	2.1307	2.0098	3.3004		1.7833	2.3934	2.5420
H6	1.0910	2.1452	2.0080	2.5746	1.7833		2.5420	3.0476
H7	2.1307	1.0925	3.3004	2.0098	2.3934	2.5420		1.7833
H8	2.1452	1.0910	2.5746	2.0080	2.5420	3.0476	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.900	C1	C2	H7	109.395
C1	C2	H8	110.637	C2	C1	F3	110.900
C2	C1	H5	109.395	C2	C1	H6	110.637
F3	C1	H5	108.198	F3	C1	H6	108.141
F4	C2	H7	108.198	F4	C2	H8	108.141
H5	C1	H6	109.521	H7	C2	H8	109.521

Number	Element	Mulliken
1	C	0.443
2	C	0.443
3	F	-0.625
4	F	-0.625
5	H	0.091
6	H	0.091
7	H	0.091
8	H	0.091

<r²>	87.968
(<r²>)^1/2	9.379

Number	Element	Mulliken
1	C	0.455
2	C	0.455
3	F	-0.614
4	F	-0.614
5	H	0.072
6	H	0.087
7	H	0.072
8	H	0.087

	x	y	z	Total
	0.000	0.000	2.685	2.685
CHELPG
AIM
ESP

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

using model chemistry: wB97X-D/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)