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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	-277.609101
Energy at 298.15K
HF Energy	-276.996385
Nuclear repulsion energy	126.594607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3184	2958	0.00
2	A_g	1604	1490	0.00
3	A_g	1554	1444	0.00
4	A_g	1162	1080	0.00
5	A_g	1143	1062	0.00
6	A_g	484	450	0.00
7	A_u	3257	3026	65.17
8	A_u	1313	1220	6.25
9	A_u	853	792	0.30
10	A_u	139	129	15.62
11	B_g	3232	3003	0.00
12	B_g	1373	1275	0.00
13	B_g	1245	1156	0.00
14	B_u	3186	2960	63.39
15	B_u	1612	1497	3.51
16	B_u	1438	1336	17.20
17	B_u	1161	1078	226.39
18	B_u	298	277	22.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.626	0.000
C2	-0.422	-0.626	0.000
F3	-0.422	1.710	0.000
F4	0.422	-1.710	0.000
H5	1.047	0.671	0.888
H6	1.047	0.671	-0.888
H7	-1.047	-0.671	0.888
H8	-1.047	-0.671	-0.888

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5100	1.3733	2.3366	1.0866	1.0866	2.1508	2.1508
C2	1.5100		2.3366	1.3733	2.1508	2.1508	1.0866	1.0866
F3	1.3733	2.3366		3.5230	2.0062	2.0062	2.6168	2.6168
F4	2.3366	1.3733	3.5230		2.6168	2.6168	2.0062	2.0062
H5	1.0866	2.1508	2.0062	2.6168		1.7753	2.4861	3.0549
H6	1.0866	2.1508	2.0062	2.6168	1.7753		3.0549	2.4861
H7	2.1508	1.0866	2.6168	2.0062	2.4861	3.0549		1.7753
H8	2.1508	1.0866	2.6168	2.0062	3.0549	2.4861	1.7753

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

using model chemistry: CID/6-311G*

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	108.178	C1	C2	H7	110.795
C1	C2	H8	110.795	C2	C1	F3	108.178
C2	C1	H5	110.795	C2	C1	H6	110.795
F3	C1	H5	108.727	F3	C1	H6	108.727
F4	C2	H7	108.727	F4	C2	H8	108.727
H5	C1	H6	109.558	H7	C2	H8	109.558

	hartrees
Energy at 0K	-277.609242
Energy at 298.15K
HF Energy	-276.996077
Nuclear repulsion energy	128.748276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	2998	21.21
2	A	3177	2952	37.09
3	A	1583	1471	0.03
4	A	1539	1430	20.81
5	A	1379	1281	3.17
6	A	1203	1118	66.33
7	A	1196	1111	29.34
8	A	926	860	28.84
9	A	342	317	0.30
10	A	156	145	4.37
11	B	3239	3009	48.52
12	B	3165	2941	16.15
13	B	1581	1469	7.88
14	B	1491	1385	13.28
15	B	1337	1242	7.27
16	B	1172	1088	51.60
17	B	960	892	44.19
18	B	524	487	19.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.702	0.508
C2	-0.263	-0.702	0.508
F3	-0.263	1.408	-0.543
F4	0.263	-1.408	-0.543
H5	-0.020	1.206	1.431
H6	1.346	0.701	0.409
H7	0.020	-1.206	1.431
H8	-1.346	-0.701	0.409

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5003	1.3715	2.3579	1.0888	1.0871	2.1337	2.1378
C2	1.5003		2.3579	1.3715	2.1337	2.1378	1.0888	1.0871
F3	1.3715	2.3579		2.8646	1.9996	1.9986	3.2881	2.5549
F4	2.3579	1.3715	2.8646		3.2881	2.5549	1.9996	1.9986
H5	1.0888	2.1337	1.9996	3.2881		1.7794	2.4123	2.5379
H6	1.0871	2.1378	1.9986	2.5549	1.7794		2.5379	3.0353
H7	2.1337	1.0888	3.2881	1.9996	2.4123	2.5379		1.7794
H8	2.1378	1.0871	2.5549	1.9986	2.5379	3.0353	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.298	C1	C2	H7	109.977
C1	C2	H8	110.405	C2	C1	F3	110.298
C2	C1	H5	109.977	C2	C1	H6	110.405
F3	C1	H5	108.183	F3	C1	H6	108.200
F4	C2	H7	108.183	F4	C2	H8	108.200
H5	C1	H6	109.729	H7	C2	H8	109.729

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

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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