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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	-277.940348
Energy at 298.15K
HF Energy	-277.048982
Nuclear repulsion energy	125.691756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3072	3072
2	A_g	1522	1522
3	A_g	1460	1460
4	A_g	1104	1104
5	A_g	1081	1081
6	A_g	460	460
7	A_u	3143	3143
8	A_u	1246	1246
9	A_u	812	812
10	A_u	116	116
11	B_g	3118	3118
12	B_g	1310	1310
13	B_g	1185	1185
14	B_u	3076	3076
15	B_u	1532	1532
16	B_u	1370	1370
17	B_u	1093	1093
18	B_u	278	278

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.724	0.000
F4	0.425	-1.724	0.000
H5	1.052	0.671	0.891
H6	1.052	0.671	-0.891
H7	-1.052	-0.671	0.891
H8	-1.052	-0.671	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5170	1.3869	2.3520	1.0904	1.0904	2.1598	2.1598
C2	1.5170		2.3520	1.3869	2.1598	2.1598	1.0904	1.0904
F3	1.3869	2.3520		3.5510	2.0209	2.0209	2.6314	2.6314
F4	2.3520	1.3869	3.5510		2.6314	2.6314	2.0209	2.0209
H5	1.0904	2.1598	2.0209	2.6314		1.7824	2.4958	3.0669
H6	1.0904	2.1598	2.0209	2.6314	1.7824		3.0669	2.4958
H7	2.1598	1.0904	2.6314	2.0209	2.4958	3.0669		1.7824
H8	2.1598	1.0904	2.6314	2.0209	3.0669	2.4958	1.7824

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

using model chemistry: QCISD(T)/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	108.101	C1	C2	H7	110.791
C1	C2	H8	110.791	C2	C1	F3	108.101
C2	C1	H5	110.791	C2	C1	H6	110.791
F3	C1	H5	108.734	F3	C1	H6	108.734
F4	C2	H7	108.734	F4	C2	H8	108.734
H5	C1	H6	109.628	H7	C2	H8	109.628

	hartrees
Energy at 0K	-277.941496
Energy at 298.15K
HF Energy	-277.049482
Nuclear repulsion energy	127.822412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3113	3113
2	A	3065	3065
3	A	1500	1500
4	A	1455	1455
5	A	1314	1314
6	A	1138	1138
7	A	1138	1138
8	A	880	880
9	A	324	324
10	A	152	152
11	B	3126	3126
12	B	3054	3054
13	B	1497	1497
14	B	1416	1416
15	B	1275	1275
16	B	1106	1106
17	B	914	914
18	B	497	497

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.704	0.512
C2	-0.266	-0.704	0.512
F3	-0.266	1.421	-0.547
F4	0.266	-1.421	-0.547
H5	-0.018	1.203	1.442
H6	1.352	0.702	0.410
H7	0.018	-1.203	1.442
H8	-1.352	-0.702	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5052	1.3850	2.3745	1.0927	1.0910	2.1359	2.1460
C2	1.5052		2.3745	1.3850	2.1359	2.1460	1.0927	1.0910
F3	1.3850	2.3745		2.8919	2.0158	2.0131	3.3047	2.5699
F4	2.3745	1.3850	2.8919		3.3047	2.5699	2.0158	2.0131
H5	1.0927	2.1359	2.0158	3.3047		1.7868	2.4060	2.5438
H6	1.0910	2.1460	2.0131	2.5699	1.7868		2.5438	3.0471
H7	2.1359	1.0927	3.3047	2.0158	2.4060	2.5438		1.7868
H8	2.1460	1.0910	2.5699	2.0131	2.5438	3.0471	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.409	C1	C2	H7	109.579
C1	C2	H8	110.487	C2	C1	F3	110.409
C2	C1	H5	109.579	C2	C1	H6	110.487
F3	C1	H5	108.310	F3	C1	H6	108.197
F4	C2	H7	108.310	F4	C2	H8	108.197
H5	C1	H6	109.818	H7	C2	H8	109.818

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

using model chemistry: QCISD(T)/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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