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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	-277.893779
Energy at 298.15K
HF Energy	-277.034987
Nuclear repulsion energy	126.391471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3110	2938	0.00
2	A_g	1546	1460	0.00
3	A_g	1493	1410	0.00
4	A_g	1141	1078	0.00
5	A_g	1113	1051	0.00
6	A_g	473	447	0.00
7	A_u	3182	3006	46.98
8	A_u	1273	1202	5.33
9	A_u	824	779	0.08
10	A_u	126	119	13.11
11	B_g	3157	2983	0.00
12	B_g	1330	1256	0.00
13	B_g	1206	1139	0.00
14	B_u	3116	2943	52.46
15	B_u	1557	1471	3.27
16	B_u	1393	1316	11.23
17	B_u	1145	1082	200.21
18	B_u	286	270	19.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.628	0.000
C2	-0.422	-0.628	0.000
F3	-0.422	1.714	0.000
F4	0.422	-1.714	0.000
H5	1.050	0.668	0.887
H6	1.050	0.668	-0.887
H7	-1.050	-0.668	0.887
H8	-1.050	-0.668	-0.887

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5137	1.3747	2.3424	1.0877	1.0877	2.1525	2.1525
C2	1.5137		2.3424	1.3747	2.1525	2.1525	1.0877	1.0877
F3	1.3747	2.3424		3.5301	2.0115	2.0115	2.6183	2.6183
F4	2.3424	1.3747	3.5301		2.6183	2.6183	2.0115	2.0115
H5	1.0877	2.1525	2.0115	2.6183		1.7748	2.4882	3.0563
H6	1.0877	2.1525	2.0115	2.6183	1.7748		3.0563	2.4882
H7	2.1525	1.0877	2.6183	2.0115	2.4882	3.0563		1.7748
H8	2.1525	1.0877	2.6183	2.0115	3.0563	2.4882	1.7748

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

using model chemistry: MP3/cc-pVTZ

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	108.282	C1	C2	H7	110.601
C1	C2	H8	110.601	C2	C1	F3	108.282
C2	C1	H5	110.601	C2	C1	H6	110.601
F3	C1	H5	108.990	F3	C1	H6	108.990
F4	C2	H7	108.990	F4	C2	H8	108.990
H5	C1	H6	109.338	H7	C2	H8	109.338

	hartrees
Energy at 0K	-277.894754
Energy at 298.15K
HF Energy	-277.035348
Nuclear repulsion energy	128.492993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	2980	16.12
2	A	3105	2933	33.11
3	A	1524	1440	0.01
4	A	1481	1399	15.28
5	A	1338	1264	2.99
6	A	1181	1116	86.66
7	A	1158	1094	2.15
8	A	901	852	20.81
9	A	329	311	0.27
10	A	153	145	3.76
11	B	3166	2991	35.04
12	B	3096	2925	10.39
13	B	1522	1438	7.50
14	B	1440	1361	9.33
15	B	1300	1228	7.79
16	B	1150	1086	50.72
17	B	938	886	36.00
18	B	508	480	16.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.704	0.507
C2	-0.263	-0.704	0.507
F3	-0.263	1.414	-0.543
F4	0.263	-1.414	-0.543
H5	-0.019	1.198	1.436
H6	1.347	0.701	0.412
H7	0.019	-1.198	1.436
H8	-1.347	-0.701	0.412

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5029	1.3733	2.3644	1.0897	1.0883	2.1305	2.1394
C2	1.5029		2.3644	1.3733	2.1305	2.1394	1.0897	1.0883
F3	1.3733	2.3644		2.8774	2.0065	2.0040	3.2898	2.5619
F4	2.3644	1.3733	2.8774		3.2898	2.5619	2.0065	2.0040
H5	1.0897	2.1305	2.0065	3.2898		1.7788	2.3959	2.5335
H6	1.0883	2.1394	2.0040	2.5619	1.7788		2.5335	3.0378
H7	2.1305	1.0897	3.2898	2.0065	2.3959	2.5335		1.7788
H8	2.1394	1.0883	2.5619	2.0040	2.5335	3.0378	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.504	C1	C2	H7	109.492
C1	C2	H8	110.285	C2	C1	F3	110.504
C2	C1	H5	109.492	C2	C1	H6	110.285
F3	C1	H5	108.563	F3	C1	H6	108.447
F4	C2	H7	108.563	F4	C2	H8	108.447
H5	C1	H6	109.517	H7	C2	H8	109.517

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

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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