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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	-277.912137
Energy at 298.15K
HF Energy	-277.049480
Nuclear repulsion energy	126.070211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3095	3095	0.00
2	A_g	1540	1540	0.00
3	A_g	1483	1483	0.00
4	A_g	1122	1122	0.00
5	A_g	1102	1102	0.00
6	A_g	468	468	0.00
7	A_u	3165	3165	44.63
8	A_u	1263	1263	5.07
9	A_u	822	822	0.07
10	A_u	123	123	13.33
11	B_g	3140	3140	0.00
12	B_g	1325	1325	0.00
13	B_g	1200	1200	0.00
14	B_u	3100	3100	52.33
15	B_u	1550	1550	3.20
16	B_u	1387	1387	11.05
17	B_u	1118	1118	206.81
18	B_u	285	285	19.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.628	0.000
C2	-0.424	-0.628	0.000
F3	-0.424	1.718	0.000
F4	0.424	-1.718	0.000
H5	1.050	0.671	0.889
H6	1.050	0.671	-0.889
H7	-1.050	-0.671	0.889
H8	-1.050	-0.671	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5142	1.3811	2.3459	1.0886	1.0886	2.1562	2.1562
C2	1.5142		2.3459	1.3811	2.1562	2.1562	1.0886	1.0886
F3	1.3811	2.3459		3.5395	2.0145	2.0145	2.6256	2.6256
F4	2.3459	1.3811	3.5395		2.6256	2.6256	2.0145	2.0145
H5	1.0886	2.1562	2.0145	2.6256		1.7783	2.4926	3.0619
H6	1.0886	2.1562	2.0145	2.6256	1.7783		3.0619	2.4926
H7	2.1562	1.0886	2.6256	2.0145	2.4926	3.0619		1.7783
H8	2.1562	1.0886	2.6256	2.0145	3.0619	2.4926	1.7783

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

using model chemistry: CCSD/Def2TZVPP

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	108.150	C1	C2	H7	110.814
C1	C2	H8	110.814	C2	C1	F3	108.150
C2	C1	H5	110.814	C2	C1	H6	110.814
F3	C1	H5	108.736	F3	C1	H6	108.736
F4	C2	H7	108.736	F4	C2	H8	108.736
H5	C1	H6	109.531	H7	C2	H8	109.531

	hartrees
Energy at 0K	-277.913200
Energy at 298.15K
HF Energy	-277.049963
Nuclear repulsion energy	128.180720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3136	13.82
2	A	3089	3089	35.02
3	A	1517	1517	0.22
4	A	1476	1476	13.90
5	A	1331	1331	2.65
6	A	1161	1161	86.37
7	A	1153	1153	2.39
8	A	893	893	23.35
9	A	327	327	0.28
10	A	153	153	3.76
11	B	3148	3148	34.17
12	B	3079	3079	9.34
13	B	1515	1515	6.95
14	B	1435	1435	10.05
15	B	1292	1292	6.69
16	B	1129	1129	51.83
17	B	928	928	39.09
18	B	506	506	16.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.703	0.510
C2	-0.265	-0.703	0.510
F3	-0.265	1.418	-0.545
F4	0.265	-1.418	-0.545
H5	-0.020	1.201	1.438
H6	1.349	0.703	0.411
H7	0.020	-1.201	1.438
H8	-1.349	-0.703	0.411

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5029	1.3793	2.3688	1.0908	1.0891	2.1323	2.1429
C2	1.5029		2.3688	1.3793	2.1323	2.1429	1.0908	1.0891
F3	1.3793	2.3688		2.8845	2.0094	2.0071	3.2968	2.5668
F4	2.3688	1.3793	2.8845		3.2968	2.5668	2.0094	2.0071
H5	1.0908	2.1323	2.0094	3.2968		1.7823	2.4020	2.5389
H6	1.0891	2.1429	2.0071	2.5668	1.7823		2.5389	3.0428
H7	2.1323	1.0908	3.2968	2.0094	2.4020	2.5389		1.7823
H8	2.1429	1.0891	2.5668	2.0071	2.5389	3.0428	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.472	C1	C2	H7	109.575
C1	C2	H8	110.516	C2	C1	F3	110.472
C2	C1	H5	109.575	C2	C1	H6	110.516
F3	C1	H5	108.312	F3	C1	H6	108.226
F4	C2	H7	108.312	F4	C2	H8	108.226
H5	C1	H6	109.697	H7	C2	H8	109.697

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

using model chemistry: CCSD/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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