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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	-277.548143
Energy at 298.15K
HF Energy	-276.920293
Nuclear repulsion energy	125.291837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3097	2950	0.00
2	A_g	1576	1501	0.00
3	A_g	1501	1430	0.00
4	A_g	1128	1074	0.00
5	A_g	1101	1049	0.00
6	A_g	466	444	0.00
7	A_u	3167	3016	65.12
8	A_u	1256	1196	3.16
9	A_u	833	793	0.19
10	A_u	139	133	13.48
11	B_g	3144	2994	0.00
12	B_g	1324	1261	0.00
13	B_g	1211	1153	0.00
14	B_u	3100	2953	56.03
15	B_u	1584	1508	1.97
16	B_u	1388	1322	17.75
17	B_u	1112	1059	177.18
18	B_u	279	266	20.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.429	0.625	0.000
C2	-0.429	-0.625	0.000
F3	-0.429	1.726	0.000
F4	0.429	-1.726	0.000
H5	1.060	0.664	0.894
H6	1.060	0.664	-0.894
H7	-1.060	-0.664	0.894
H8	-1.060	-0.664	-0.894

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5154	1.3961	2.3508	1.0956	1.0956	2.1632	2.1632
C2	1.5154		2.3508	1.3961	2.1632	2.1632	1.0956	1.0956
F3	1.3961	2.3508		3.5573	2.0361	2.0361	2.6292	2.6292
F4	2.3508	1.3961	3.5573		2.6292	2.6292	2.0361	2.0361
H5	1.0956	2.1632	2.0361	2.6292		1.7888	2.5026	3.0762
H6	1.0956	2.1632	2.0361	2.6292	1.7888		3.0762	2.5026
H7	2.1632	1.0956	2.6292	2.0361	2.5026	3.0762		1.7888
H8	2.1632	1.0956	2.6292	2.0361	3.0762	2.5026	1.7888

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

using model chemistry: QCISD/6-31G*

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	107.619	C1	C2	H7	110.858
C1	C2	H8	110.858	C2	C1	F3	107.619
C2	C1	H5	110.858	C2	C1	H6	110.858
F3	C1	H5	109.007	F3	C1	H6	109.007
F4	C2	H7	109.007	F4	C2	H8	109.007
H5	C1	H6	109.438	H7	C2	H8	109.438

	hartrees
Energy at 0K	-277.548243
Energy at 298.15K
HF Energy	-276.919581
Nuclear repulsion energy	127.652229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	2986	17.66
2	A	3088	2940	37.53
3	A	1557	1483	0.03
4	A	1490	1419	20.39
5	A	1324	1261	1.15
6	A	1173	1118	0.36
7	A	1155	1099	72.17
8	A	909	866	26.50
9	A	331	315	0.41
10	A	147	140	3.51
11	B	3148	2998	49.30
12	B	3076	2929	15.09
13	B	1555	1481	4.68
14	B	1452	1383	13.71
15	B	1282	1221	3.98
16	B	1126	1072	33.97
17	B	934	889	36.37
18	B	507	483	17.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.704	0.523
C2	-0.266	-0.704	0.523
F3	-0.266	1.403	-0.558
F4	0.266	-1.403	-0.558
H5	-0.021	1.221	1.449
H6	1.359	0.700	0.429
H7	0.021	-1.221	1.449
H8	-1.359	-0.700	0.429

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5060	1.3933	2.3687	1.0982	1.0962	2.1502	2.1495
C2	1.5060		2.3687	1.3933	2.1502	2.1495	1.0982	1.0962
F3	1.3933	2.3687		2.8569	2.0295	2.0273	3.3160	2.5669
F4	2.3687	1.3933	2.8569		3.3160	2.5669	2.0295	2.0273
H5	1.0982	2.1502	2.0295	3.3160		1.7930	2.4424	2.5528
H6	1.0962	2.1495	2.0273	2.5669	1.7930		2.5528	3.0562
H7	2.1502	1.0982	3.3160	2.0295	2.4424	2.5528		1.7930
H8	2.1495	1.0962	2.5669	2.0273	2.5528	3.0562	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.512	C1	C2	H7	110.332
C1	C2	H8	110.394	C2	C1	F3	109.512
C2	C1	H5	110.332	C2	C1	H6	110.394
F3	C1	H5	108.513	F3	C1	H6	108.453
F4	C2	H7	108.513	F4	C2	H8	108.453
H5	C1	H6	109.590	H7	C2	H8	109.590

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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