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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	-277.312420
Energy at 298.15K
HF Energy	-276.907439
Nuclear repulsion energy	120.999846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	3011	0.00
2	A_g	1557	1502	0.00
3	A_g	1449	1398	0.00
4	A_g	1101	1063	0.00
5	A_g	939	906	0.00
6	A_g	421	407	0.00
7	A_u	3220	3108	48.51
8	A_u	1186	1145	4.90
9	A_u	853	823	0.12
10	A_u	113	109	24.08
11	B_g	3199	3088	0.00
12	B_g	1308	1263	0.00
13	B_g	1140	1100	0.00
14	B_u	3123	3015	57.48
15	B_u	1556	1502	4.50
16	B_u	1363	1315	7.59
17	B_u	952	919	137.97
18	B_u	262	253	32.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.621	0.000
C2	-0.453	-0.621	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		1.5382	1.4823	2.4156	1.0977	1.0977	2.2029	2.2029
C2	1.5382		2.4156	1.4823	2.2029	2.2029	1.0977	1.0977
F3	1.4823	2.4156		3.7012	2.0873	2.0873	2.7143	2.7143
F4	2.4156	1.4823	3.7012		2.7143	2.7143	2.0873	2.0873
H5	1.0977	2.2029	2.0873	2.7143		1.8147	2.5409	3.1224
H6	1.0977	2.2029	2.0873	2.7143	1.8147		3.1224	2.5409
H7	2.2029	1.0977	2.7143	2.0873	2.5409	3.1224		1.8147
H8	2.2029	1.0977	2.7143	2.0873	3.1224	2.5409	1.8147

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

using model chemistry: MP2/SDD

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	106.196	C1	C2	H7	112.304
C1	C2	H8	112.304	C2	C1	F3	106.196
C2	C1	H5	112.304	C2	C1	H6	112.304
F3	C1	H5	107.054	F3	C1	H6	107.054
F4	C2	H7	107.054	F4	C2	H8	107.054
H5	C1	H6	111.496	H7	C2	H8	111.496

	hartrees
Energy at 0K	-277.312386
Energy at 298.15K
HF Energy	-276.907114
Nuclear repulsion energy	122.922952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3073	15.28
2	A	3103	2995	44.88
3	A	1525	1472	2.25
4	A	1433	1383	5.85
5	A	1263	1219	1.11
6	A	1128	1089	3.07
7	A	1055	1019	33.37
8	A	829	800	34.97
9	A	317	306	0.95
10	A	140	135	8.10
11	B	3191	3080	28.77
12	B	3094	2987	15.55
13	B	1522	1469	7.72
14	B	1421	1371	9.11
15	B	1206	1164	3.51
16	B	1034	998	15.29
17	B	865	835	52.27
18	B	465	449	24.23

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	0.066	1.234	1.466
H6	1.385	0.678	0.345
H7	-0.066	-1.234	1.466
H8	-1.385	-0.678	0.345

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5272	1.4770	2.4505	1.1012	1.0987	2.1797	2.1877
C2	1.5272		2.4505	1.4770	2.1797	2.1877	1.1012	1.0987
F3	1.4770	2.4505		3.0504	2.0723	2.0810	3.4044	2.5890
F4	2.4505	1.4770	3.0504		3.4044	2.5890	2.0723	2.0810
H5	1.1012	2.1797	2.0723	3.4044		1.8185	2.4707	2.6490
H6	1.0987	2.1877	2.0810	2.5890	1.8185		2.6490	3.0845
H7	2.1797	1.1012	3.4044	2.0723	2.4707	2.6490		1.8185
H8	2.1877	1.0987	2.5890	2.0810	2.6490	3.0845	1.8185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.303	C1	C2	H7	111.019
C1	C2	H8	111.808	C2	C1	F3	109.303
C2	C1	H5	111.019	C2	C1	H6	111.808
F3	C1	H5	106.065	F3	C1	H6	106.868
F4	C2	H7	106.065	F4	C2	H8	106.868
H5	C1	H6	111.506	H7	C2	H8	111.506

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

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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