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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

	hartrees
Energy at 0K	-277.308402
Energy at 298.15K
HF Energy	-276.907190
Nuclear repulsion energy	120.989594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3006	0.00
2	A_g	1557	1499	0.00
3	A_g	1449	1396	0.00
4	A_g	1101	1061	0.00
5	A_g	940	905	0.00
6	A_g	422	406	0.00
7	A_u	3222	3103	49.77
8	A_u	1186	1142	4.95
9	A_u	853	822	0.13
10	A_u	113	109	24.10
11	B_g	3200	3082	0.00
12	B_g	1309	1260	0.00
13	B_g	1140	1098	0.00
14	B_u	3124	3009	58.20
15	B_u	1556	1499	4.55
16	B_u	1363	1313	7.62
17	B_u	952	917	137.70
18	B_u	262	253	32.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.622	0.000
C2	-0.453	-0.622	0.000
F3	-0.453	1.794	0.000
F4	0.453	-1.794	0.000
H5	1.067	0.689	0.907
H6	1.067	0.689	-0.907
H7	-1.067	-0.689	0.907
H8	-1.067	-0.689	-0.907

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5386	1.4822	2.4161	1.0977	1.0977	2.2032	2.2032
C2	1.5386		2.4161	1.4822	2.2032	2.2032	1.0977	1.0977
F3	1.4822	2.4161		3.7017	2.0872	2.0872	2.7148	2.7148
F4	2.4161	1.4822	3.7017		2.7148	2.7148	2.0872	2.0872
H5	1.0977	2.2032	2.0872	2.7148		1.8146	2.5413	3.1227
H6	1.0977	2.2032	2.0872	2.7148	1.8146		3.1227	2.5413
H7	2.2032	1.0977	2.7148	2.0872	2.5413	3.1227		1.8146
H8	2.2032	1.0977	2.7148	2.0872	3.1227	2.5413	1.8146

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

using model chemistry: MP2/LANL2DZ

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	106.213	C1	C2	H7	112.303
C1	C2	H8	112.303	C2	C1	F3	106.213
C2	C1	H5	112.303	C2	C1	H6	112.303
F3	C1	H5	107.053	F3	C1	H6	107.053
F4	C2	H7	107.053	F4	C2	H8	107.053
H5	C1	H6	111.484	H7	C2	H8	111.484

	hartrees
Energy at 0K	-277.308366
Energy at 298.15K
HF Energy	-276.906861
Nuclear repulsion energy	122.914244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3068	15.75
2	A	3105	2990	45.16
3	A	1526	1469	2.23
4	A	1433	1381	5.89
5	A	1263	1217	1.12
6	A	1128	1086	3.04
7	A	1056	1017	33.34
8	A	829	799	34.87
9	A	318	306	0.95
10	A	140	135	8.12
11	B	3193	3075	29.57
12	B	3095	2981	15.86
13	B	1522	1466	7.76
14	B	1421	1369	9.13
15	B	1206	1162	3.56
16	B	1035	996	15.28
17	B	866	834	52.11
18	B	466	449	24.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.701	0.532
C2	-0.303	-0.701	0.532
F3	-0.303	1.495	-0.556
F4	0.303	-1.495	-0.556
H5	0.067	1.234	1.466
H6	1.385	0.678	0.345
H7	-0.067	-1.234	1.466
H8	-1.385	-0.678	0.345

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5275	1.4770	2.4508	1.1012	1.0987	2.1801	2.1880
C2	1.5275		2.4508	1.4770	2.1801	2.1880	1.1012	1.0987
F3	1.4770	2.4508		3.0509	2.0723	2.0809	3.4046	2.5892
F4	2.4508	1.4770	3.0509		3.4046	2.5892	2.0723	2.0809
H5	1.1012	2.1801	2.0723	3.4046		1.8184	2.4711	2.6496
H6	1.0987	2.1880	2.0809	2.5892	1.8184		2.6496	3.0847
H7	2.1801	1.1012	3.4046	2.0723	2.4711	2.6496		1.8184
H8	2.1880	1.0987	2.5892	2.0809	2.6496	3.0847	1.8184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.304	C1	C2	H7	111.027
C1	C2	H8	111.806	C2	C1	F3	109.304
C2	C1	H5	111.027	C2	C1	H6	111.806
F3	C1	H5	106.068	F3	C1	H6	106.867
F4	C2	H7	106.068	F4	C2	H8	106.867
H5	C1	H6	111.496	H7	C2	H8	111.496

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

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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