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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	-277.902016
Energy at 298.15K
HF Energy	-277.039112
Nuclear repulsion energy	125.770157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3106	2960	0.00
2	A_g	1541	1468	0.00
3	A_g	1461	1392	0.00
4	A_g	1118	1065	0.00
5	A_g	1076	1025	0.00
6	A_g	462	440	0.00
7	A_u	3189	3039	29.52
8	A_u	1246	1187	4.37
9	A_u	824	785	0.00
10	A_u	120	115	13.48
11	B_g	3165	3016	0.00
12	B_g	1316	1254	0.00
13	B_g	1187	1132	0.00
14	B_u	3113	2967	46.22
15	B_u	1549	1476	4.32
16	B_u	1373	1308	7.22
17	B_u	1086	1035	207.86
18	B_u	279	266	19.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.624	0.000
C2	-0.426	-0.624	0.000
F3	-0.426	1.722	0.000
F4	0.426	-1.722	0.000
H5	1.050	0.669	0.891
H6	1.050	0.669	-0.891
H7	-1.050	-0.669	0.891
H8	-1.050	-0.669	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5115	1.3898	2.3464	1.0884	1.0884	2.1551	2.1551
C2	1.5115		2.3464	1.3898	2.1551	2.1551	1.0884	1.0884
F3	1.3898	2.3464		3.5483	2.0202	2.0202	2.6269	2.6269
F4	2.3464	1.3898	3.5483		2.6269	2.6269	2.0202	2.0202
H5	1.0884	2.1551	2.0202	2.6269		1.7811	2.4902	3.0616
H6	1.0884	2.1551	2.0202	2.6269	1.7811		3.0616	2.4902
H7	2.1551	1.0884	2.6269	2.0202	2.4902	3.0616		1.7811
H8	2.1551	1.0884	2.6269	2.0202	3.0616	2.4902	1.7811

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

using model chemistry: MP2/aug-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	107.875	C1	C2	H7	110.928
C1	C2	H8	110.928	C2	C1	F3	107.875
C2	C1	H5	110.928	C2	C1	H6	110.928
F3	C1	H5	108.605	F3	C1	H6	108.605
F4	C2	H7	108.605	F4	C2	H8	108.605
H5	C1	H6	109.820	H7	C2	H8	109.820

	hartrees
Energy at 0K	-277.903438
Energy at 298.15K
HF Energy	-277.039704
Nuclear repulsion energy	127.892999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3008	8.73
2	A	3097	2951	35.21
3	A	1514	1442	0.85
4	A	1454	1386	11.32
5	A	1320	1257	2.45
6	A	1147	1093	11.19
7	A	1136	1082	76.33
8	A	886	845	24.46
9	A	326	310	0.44
10	A	154	146	3.69
11	B	3168	3019	22.69
12	B	3090	2944	7.34
13	B	1513	1441	8.83
14	B	1416	1349	7.47
15	B	1275	1215	6.47
16	B	1102	1050	52.76
17	B	916	873	41.51
18	B	501	478	16.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.701	0.513
C2	-0.266	-0.701	0.513
F3	-0.266	1.420	-0.547
F4	0.266	-1.420	-0.547
H5	-0.017	1.200	1.440
H6	1.351	0.699	0.409
H7	0.017	-1.200	1.440
H8	-1.351	-0.699	0.409

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4994	1.3875	2.3711	1.0910	1.0891	2.1298	2.1414
C2	1.4994		2.3711	1.3875	2.1298	2.1414	1.0910	1.0891
F3	1.3875	2.3711		2.8901	2.0149	2.0121	3.3011	2.5653
F4	2.3711	1.3875	2.8901		3.3011	2.5653	2.0149	2.0121
H5	1.0910	2.1298	2.0149	3.3011		1.7851	2.4008	2.5395
H6	1.0891	2.1414	2.0121	2.5653	1.7851		2.5395	3.0417
H7	2.1298	1.0910	3.3011	2.0149	2.4008	2.5395		1.7851
H8	2.1414	1.0891	2.5653	2.0121	2.5395	3.0417	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.378	C1	C2	H7	109.601
C1	C2	H8	110.635	C2	C1	F3	110.378
C2	C1	H5	109.601	C2	C1	H6	110.635
F3	C1	H5	108.180	F3	C1	H6	108.066
F4	C2	H7	108.180	F4	C2	H8	108.066
H5	C1	H6	109.933	H7	C2	H8	109.933

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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