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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	-277.877386
Energy at 298.15K
HF Energy	-277.034525
Nuclear repulsion energy	126.041197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	2952	0.00
2	A_g	1539	1461	0.00
3	A_g	1472	1398	0.00
4	A_g	1122	1065	0.00
5	A_g	1096	1040	0.00
6	A_g	466	443	0.00
7	A_u	3191	3030	41.14
8	A_u	1257	1193	4.25
9	A_u	823	782	0.04
10	A_u	126	119	12.75
11	B_g	3166	3006	0.00
12	B_g	1322	1255	0.00
13	B_g	1195	1135	0.00
14	B_u	3116	2958	51.29
15	B_u	1550	1471	2.81
16	B_u	1380	1310	8.82
17	B_u	1109	1053	190.23
18	B_u	279	265	18.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.625	0.000
C2	-0.424	-0.625	0.000
F3	-0.424	1.720	0.000
F4	0.424	-1.720	0.000
H5	1.050	0.665	0.888
H6	1.050	0.665	-0.888
H7	-1.050	-0.665	0.888
H8	-1.050	-0.665	-0.888

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5107	1.3838	2.3450	1.0878	1.0878	2.1508	2.1508
C2	1.5107		2.3450	1.3838	2.1508	2.1508	1.0878	1.0878
F3	1.3838	2.3450		3.5420	2.0181	2.0181	2.6207	2.6207
F4	2.3450	1.3838	3.5420		2.6207	2.6207	2.0181	2.0181
H5	1.0878	2.1508	2.0181	2.6207		1.7766	2.4860	3.0556
H6	1.0878	2.1508	2.0181	2.6207	1.7766		3.0556	2.4860
H7	2.1508	1.0878	2.6207	2.0181	2.4860	3.0556		1.7766
H8	2.1508	1.0878	2.6207	2.0181	3.0556	2.4860	1.7766

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

using model chemistry: MP2/cc-pVTZ

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	108.144	C1	C2	H7	110.683
C1	C2	H8	110.683	C2	C1	F3	108.144
C2	C1	H5	110.683	C2	C1	H6	110.683
F3	C1	H5	108.890	F3	C1	H6	108.890
F4	C2	H7	108.890	F4	C2	H8	108.890
H5	C1	H6	109.502	H7	C2	H8	109.502

	hartrees
Energy at 0K	-277.878595
Energy at 298.15K
HF Energy	-277.034885
Nuclear repulsion energy	128.176662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3000	13.23
2	A	3101	2944	35.48
3	A	1515	1438	0.19
4	A	1463	1389	13.74
5	A	1326	1259	1.78
6	A	1154	1096	70.67
7	A	1150	1092	12.48
8	A	893	848	23.15
9	A	327	310	0.31
10	A	155	147	3.53
11	B	3171	3011	30.46
12	B	3093	2937	9.68
13	B	1512	1436	7.23
14	B	1426	1354	8.04
15	B	1285	1220	6.25
16	B	1119	1063	47.02
17	B	925	878	37.32
18	B	503	478	15.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.701	0.511
C2	-0.264	-0.701	0.511
F3	-0.264	1.417	-0.546
F4	0.264	-1.417	-0.546
H5	-0.019	1.197	1.440
H6	1.348	0.697	0.414
H7	0.019	-1.197	1.440
H8	-1.348	-0.697	0.414

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4990	1.3818	2.3675	1.0902	1.0885	2.1276	2.1369
C2	1.4990		2.3675	1.3818	2.1276	2.1369	1.0902	1.0885
F3	1.3818	2.3675		2.8829	2.0133	2.0103	3.2951	2.5627
F4	2.3675	1.3818	2.8829		3.2951	2.5627	2.0133	2.0103
H5	1.0902	2.1276	2.0133	3.2951		1.7807	2.3943	2.5316
H6	1.0885	2.1369	2.0103	2.5627	1.7807		2.5316	3.0361
H7	2.1276	1.0902	3.2951	2.0133	2.3943	2.5316		1.7807
H8	2.1369	1.0885	2.5627	2.0103	2.5316	3.0361	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.471	C1	C2	H7	109.507
C1	C2	H8	110.349	C2	C1	F3	110.471
C2	C1	H5	109.507	C2	C1	H6	110.349
F3	C1	H5	108.487	F3	C1	H6	108.353
F4	C2	H7	108.487	F4	C2	H8	108.353
H5	C1	H6	109.638	H7	C2	H8	109.638

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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