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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	-278.018707
Energy at 298.15K
HF Energy	-277.049214
Nuclear repulsion energy	125.866390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3071	3071
2	A_g	1524	1524
3	A_g	1464	1464
4	A_g	1108	1108
5	A_g	1084	1084
6	A_g	462	462
7	A_u	3141	3141
8	A_u	1248	1248
9	A_u	816	816
10	A_u	117	117
11	B_g	3117	3117
12	B_g	1315	1315
13	B_g	1187	1187
14	B_u	3076	3076
15	B_u	1534	1534
16	B_u	1372	1372
17	B_u	1095	1095
18	B_u	279	279

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.627	0.000
C2	-0.425	-0.627	0.000
F3	-0.425	1.722	0.000
F4	0.425	-1.722	0.000
H5	1.050	0.670	0.889
H6	1.050	0.670	-0.889
H7	-1.050	-0.670	0.889
H8	-1.050	-0.670	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5147	1.3853	2.3489	1.0883	1.0883	2.1559	2.1559
C2	1.5147		2.3489	1.3853	2.1559	2.1559	1.0883	1.0883
F3	1.3853	2.3489		3.5466	2.0183	2.0183	2.6270	2.6270
F4	2.3489	1.3853	3.5466		2.6270	2.6270	2.0183	2.0183
H5	1.0883	2.1559	2.0183	2.6270		1.7787	2.4913	3.0611
H6	1.0883	2.1559	2.0183	2.6270	1.7787		3.0611	2.4913
H7	2.1559	1.0883	2.6270	2.0183	2.4913	3.0611		1.7787
H8	2.1559	1.0883	2.6270	2.0183	3.0611	2.4913	1.7787

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.103	C1	C2	H7	110.770
C1	C2	H8	110.770	C2	C1	F3	108.103
C2	C1	H5	110.770	C2	C1	H6	110.770
F3	C1	H5	108.766	F3	C1	H6	108.766
F4	C2	H7	108.766	F4	C2	H8	108.766
H5	C1	H6	109.608	H7	C2	H8	109.608

	hartrees
Energy at 0K	-278.019885
Energy at 298.15K
HF Energy	-277.049716
Nuclear repulsion energy	128.008189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3112	3112
2	A	3064	3064
3	A	1501	1501
4	A	1458	1458
5	A	1318	1318
6	A	1142	1142
7	A	1140	1140
8	A	883	883
9	A	324	324
10	A	151	151
11	B	3124	3124
12	B	3054	3054
13	B	1500	1500
14	B	1418	1418
15	B	1277	1277
16	B	1108	1108
17	B	916	916
18	B	499	499

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.703	0.511
C2	-0.265	-0.703	0.511
F3	-0.265	1.419	-0.546
F4	0.265	-1.419	-0.546
H5	-0.018	1.201	1.439
H6	1.350	0.700	0.410
H7	0.018	-1.201	1.439
H8	-1.350	-0.700	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5029	1.3833	2.3712	1.0906	1.0889	2.1322	2.1419
C2	1.5029		2.3712	1.3833	2.1322	2.1419	1.0906	1.0889
F3	1.3833	2.3712		2.8875	2.0131	2.0102	3.2995	2.5657
F4	2.3712	1.3833	2.8875		3.2995	2.5657	2.0131	2.0102
H5	1.0906	2.1322	2.0131	3.2995		1.7833	2.4014	2.5386
H6	1.0889	2.1419	2.0102	2.5657	1.7833		2.5386	3.0410
H7	2.1322	1.0906	3.2995	2.0131	2.4014	2.5386		1.7833
H8	2.1419	1.0889	2.5657	2.0102	2.5386	3.0410	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.410	C1	C2	H7	109.568
C1	C2	H8	110.446	C2	C1	F3	110.410
C2	C1	H5	109.568	C2	C1	H6	110.446
F3	C1	H5	108.346	F3	C1	H6	108.216
F4	C2	H7	108.346	F4	C2	H8	108.216
H5	C1	H6	109.815	H7	C2	H8	109.815

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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