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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	-277.573380
Energy at 298.15K
HF Energy	-276.920191
Nuclear repulsion energy	125.282751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3080	2990
2	A_g	1569	1523
3	A_g	1493	1450
4	A_g	1121	1089
5	A_g	1096	1064
6	A_g	464	451
7	A_u	3151	3058
8	A_u	1251	1214
9	A_u	828	804
10	A_u	136	132
11	B_g	3127	3036
12	B_g	1319	1281
13	B_g	1205	1170
14	B_u	3084	2993
15	B_u	1577	1531
16	B_u	1382	1341
17	B_u	1107	1074
18	B_u	276	268

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	1.061	0.663	0.895
H6	1.061	0.663	-0.895
H7	-1.061	-0.663	0.895
H8	-1.061	-0.663	-0.895

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5151	1.3960	2.3507	1.0968	1.0968	2.1631	2.1631
C2	1.5151		2.3507	1.3960	2.1631	2.1631	1.0968	1.0968
F3	1.3960	2.3507		3.5571	2.0377	2.0377	2.6284	2.6284
F4	2.3507	1.3960	3.5571		2.6284	2.6284	2.0377	2.0377
H5	1.0968	2.1631	2.0377	2.6284		1.7904	2.5026	3.0771
H6	1.0968	2.1631	2.0377	2.6284	1.7904		3.0771	2.5026
H7	2.1631	1.0968	2.6284	2.0377	2.5026	3.0771		1.7904
H8	2.1631	1.0968	2.6284	2.0377	3.0771	2.5026	1.7904

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

using model chemistry: CCSD(T)=FULL/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	107.634	C1	C2	H7	110.805
C1	C2	H8	110.805	C2	C1	F3	107.634
C2	C1	H5	110.805	C2	C1	H6	110.805
F3	C1	H5	109.068	F3	C1	H6	109.068
F4	C2	H7	109.068	F4	C2	H8	109.068
H5	C1	H6	109.411	H7	C2	H8	109.411

	hartrees
Energy at 0K	-277.573592
Energy at 298.15K
HF Energy	-276.919483
Nuclear repulsion energy	127.642902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3119	3028
2	A	3070	2980
3	A	1551	1505
4	A	1481	1438
5	A	1319	1280
6	A	1168	1133
7	A	1149	1115
8	A	905	879
9	A	331	321
10	A	148	144
11	B	3132	3040
12	B	3058	2969
13	B	1548	1503
14	B	1445	1402
15	B	1277	1239
16	B	1120	1087
17	B	930	903
18	B	505	490

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.704	0.523
C2	-0.267	-0.704	0.523
F3	-0.267	1.404	-0.557
F4	0.267	-1.404	-0.557
H5	-0.020	1.219	1.450
H6	1.360	0.697	0.428
H7	0.020	-1.219	1.450
H8	-1.360	-0.697	0.428

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5057	1.3930	2.3684	1.0994	1.0973	2.1497	2.1491
C2	1.5057		2.3684	1.3930	2.1497	2.1491	1.0994	1.0973
F3	1.3930	2.3684		2.8580	2.0311	2.0291	3.3158	2.5654
F4	2.3684	1.3930	2.8580		3.3158	2.5654	2.0311	2.0291
H5	1.0994	2.1497	2.0311	3.3158		1.7949	2.4392	2.5522
H6	1.0973	2.1491	2.0291	2.5654	1.7949		2.5522	3.0567
H7	2.1497	1.0994	3.3158	2.0311	2.4392	2.5522		1.7949
H8	2.1491	1.0973	2.5654	2.0291	2.5522	3.0567	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.519	C1	C2	H7	110.242
C1	C2	H8	110.318	C2	C1	F3	109.519
C2	C1	H5	110.242	C2	C1	H6	110.318
F3	C1	H5	108.586	F3	C1	H6	108.548
F4	C2	H7	108.586	F4	C2	H8	108.548
H5	C1	H6	109.587	H7	C2	H8	109.587

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

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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