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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	-277.890093
Energy at 298.15K
HF Energy	-277.030310
Nuclear repulsion energy	126.236238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	2919	0.00
2	A_g	1550	1462	0.00
3	A_g	1486	1401	0.00
4	A_g	1128	1064	0.00
5	A_g	1108	1045	0.00
6	A_g	471	444	0.00
7	A_u	3170	2989	38.32
8	A_u	1269	1197	5.40
9	A_u	826	779	0.00
10	A_u	127	120	13.95
11	B_g	3145	2966	0.00
12	B_g	1324	1248	0.00
13	B_g	1207	1138	0.00
14	B_u	3100	2924	50.03
15	B_u	1557	1468	4.66
16	B_u	1389	1310	9.54
17	B_u	1127	1062	213.65
18	B_u	288	272	20.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.628	0.000
C2	-0.423	-0.628	0.000
F3	-0.423	1.714	0.000
F4	0.423	-1.714	0.000
H5	1.050	0.674	0.890
H6	1.050	0.674	-0.890
H7	-1.050	-0.674	0.890
H8	-1.050	-0.674	-0.890

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5153	1.3771	2.3428	1.0896	1.0896	2.1583	2.1583
C2	1.5153		2.3428	1.3771	2.1583	2.1583	1.0896	1.0896
F3	1.3771	2.3428		3.5319	2.0115	2.0115	2.6246	2.6246
F4	2.3428	1.3771	3.5319		2.6246	2.6246	2.0115	2.0115
H5	1.0896	2.1583	2.0115	2.6246		1.7806	2.4948	3.0651
H6	1.0896	2.1583	2.0115	2.6246	1.7806		3.0651	2.4948
H7	2.1583	1.0896	2.6246	2.0115	2.4948	3.0651		1.7806
H8	2.1583	1.0896	2.6246	2.0115	3.0651	2.4948	1.7806

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

using model chemistry: CCD/6-311+G(3df,2p)

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	108.091	C1	C2	H7	110.844
C1	C2	H8	110.844	C2	C1	F3	108.091
C2	C1	H5	110.844	C2	C1	H6	110.844
F3	C1	H5	108.703	F3	C1	H6	108.703
F4	C2	H7	108.703	F4	C2	H8	108.703
H5	C1	H6	109.592	H7	C2	H8	109.592

	hartrees
Energy at 0K	-277.891162
Energy at 298.15K
HF Energy	-277.030889
Nuclear repulsion energy	128.410687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	2962	12.62
2	A	3090	2914	34.16
3	A	1524	1438	0.37
4	A	1477	1393	13.30
5	A	1334	1258	3.71
6	A	1169	1102	84.63
7	A	1157	1091	8.49
8	A	899	848	21.06
9	A	329	310	0.40
10	A	153	144	3.87
11	B	3153	2973	29.44
12	B	3080	2905	8.89
13	B	1524	1437	8.43
14	B	1434	1353	8.10
15	B	1297	1223	7.56
16	B	1138	1073	54.54
17	B	932	879	38.41
18	B	510	481	17.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.704	0.510
C2	-0.264	-0.704	0.510
F3	-0.264	1.411	-0.545
F4	0.264	-1.411	-0.545
H5	-0.025	1.205	1.436
H6	1.349	0.707	0.412
H7	0.025	-1.205	1.436
H8	-1.349	-0.707	0.412

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5042	1.3752	2.3640	1.0917	1.0902	2.1358	2.1453
C2	1.5042		2.3640	1.3752	2.1358	2.1453	1.0917	1.0902
F3	1.3752	2.3640		2.8707	2.0066	2.0038	3.2946	2.5651
F4	2.3640	1.3752	2.8707		3.2946	2.5651	2.0066	2.0038
H5	1.0917	2.1358	2.0066	3.2946		1.7848	2.4110	2.5415
H6	1.0902	2.1453	2.0038	2.5651	1.7848		2.5415	3.0465
H7	2.1358	1.0917	3.2946	2.0066	2.4110	2.5415		1.7848
H8	2.1453	1.0902	2.5651	2.0038	2.5415	3.0465	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.288	C1	C2	H7	109.702
C1	C2	H8	110.549	C2	C1	F3	110.288
C2	C1	H5	109.702	C2	C1	H6	110.549
F3	C1	H5	108.313	F3	C1	H6	108.179
F4	C2	H7	108.313	F4	C2	H8	108.179
H5	C1	H6	109.766	H7	C2	H8	109.766

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

using model chemistry: CCD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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