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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	-277.618237
Energy at 298.15K
HF Energy	-276.939526
Nuclear repulsion energy	125.450016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3095	2961	0.00
2	A_g	1526	1460	0.00
3	A_g	1485	1420	0.00
4	A_g	1134	1085	0.00
5	A_g	1105	1057	0.00
6	A_g	467	447	0.00
7	A_u	3168	3031	66.90
8	A_u	1249	1195	5.11
9	A_u	820	784	0.26
10	A_u	129	123	13.17
11	B_g	3144	3008	0.00
12	B_g	1307	1250	0.00
13	B_g	1192	1141	0.00
14	B_u	3097	2963	62.38
15	B_u	1535	1469	2.11
16	B_u	1372	1313	21.73
17	B_u	1132	1083	190.35
18	B_u	279	267	18.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.632	0.000
C2	-0.424	-0.632	0.000
F3	-0.424	1.725	0.000
F4	0.424	-1.725	0.000
H5	1.064	0.667	0.899
H6	1.064	0.667	-0.899
H7	-1.064	-0.667	0.899
H8	-1.064	-0.667	-0.899

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5219	1.3833	2.3569	1.1041	1.1041	2.1698	2.1698
C2	1.5219		2.3569	1.3833	2.1698	2.1698	1.1041	1.1041
F3	1.3833	2.3569		3.5526	2.0351	2.0351	2.6340	2.6340
F4	2.3569	1.3833	3.5526		2.6340	2.6340	2.0351	2.0351
H5	1.1041	2.1698	2.0351	2.6340		1.7982	2.5108	3.0883
H6	1.1041	2.1698	2.0351	2.6340	1.7982		3.0883	2.5108
H7	2.1698	1.1041	2.6340	2.0351	2.5108	3.0883		1.7982
H8	2.1698	1.1041	2.6340	2.0351	3.0883	2.5108	1.7982

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

using model chemistry: CCD/cc-pVDZ

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	108.352	C1	C2	H7	110.422
C1	C2	H8	110.422	C2	C1	F3	108.352
C2	C1	H5	110.422	C2	C1	H6	110.422
F3	C1	H5	109.289	F3	C1	H6	109.289
F4	C2	H7	109.289	F4	C2	H8	109.289
H5	C1	H6	109.045	H7	C2	H8	109.045

	hartrees
Energy at 0K	-277.618405
Energy at 298.15K
HF Energy	-276.939146
Nuclear repulsion energy	127.567904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3005	22.68
2	A	3089	2956	36.02
3	A	1505	1440	1.14
4	A	1475	1411	20.80
5	A	1319	1262	2.28
6	A	1172	1121	78.91
7	A	1148	1098	0.02
8	A	897	858	26.43
9	A	324	310	0.21
10	A	149	142	3.68
11	B	3152	3016	50.21
12	B	3077	2944	17.45
13	B	1502	1437	6.13
14	B	1424	1362	15.71
15	B	1279	1224	7.25
16	B	1135	1085	44.09
17	B	925	885	36.04
18	B	499	478	16.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.708	0.511
C2	-0.264	-0.708	0.511
F3	-0.264	1.419	-0.549
F4	0.264	-1.419	-0.549
H5	-0.022	1.210	1.455
H6	1.365	0.702	0.420
H7	0.022	-1.210	1.455
H8	-1.365	-0.702	0.420

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5123	1.3820	2.3775	1.1059	1.1046	2.1514	2.1570
C2	1.5123		2.3775	1.3820	2.1514	2.1570	1.1059	1.1046
F3	1.3820	2.3775		2.8877	2.0293	2.0272	3.3182	2.5788
F4	2.3775	1.3820	2.8877		3.3182	2.5788	2.0293	2.0272
H5	1.1059	2.1514	2.0293	3.3182		1.8034	2.4202	2.5554
H6	1.1046	2.1570	2.0272	2.5788	1.8034		2.5554	3.0700
H7	2.1514	1.1059	3.3182	2.0293	2.4202	2.5554		1.8034
H8	2.1570	1.1046	2.5788	2.0272	2.5554	3.0700	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.376	C1	C2	H7	109.533
C1	C2	H8	110.050	C2	C1	F3	110.376
C2	C1	H5	109.533	C2	C1	H6	110.050
F3	C1	H5	108.798	F3	C1	H6	108.716
F4	C2	H7	108.798	F4	C2	H8	108.716
H5	C1	H6	109.341	H7	C2	H8	109.341

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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