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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	-277.534649
Energy at 298.15K
HF Energy	-276.920870
Nuclear repulsion energy	125.600664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	2939	0.00
2	A_g	1587	1490	0.00
3	A_g	1515	1422	0.00
4	A_g	1137	1067	0.00
5	A_g	1124	1055	0.00
6	A_g	471	442	0.00
7	A_u	3203	3007	59.11
8	A_u	1269	1191	3.67
9	A_u	837	786	0.14
10	A_u	139	130	13.73
11	B_g	3181	2985	0.00
12	B_g	1335	1253	0.00
13	B_g	1220	1145	0.00
14	B_u	3135	2943	50.79
15	B_u	1596	1498	2.25
16	B_u	1399	1313	17.88
17	B_u	1138	1068	178.99
18	B_u	283	266	20.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.625	0.000
C2	-0.428	-0.625	0.000
F3	-0.428	1.722	0.000
F4	0.428	-1.722	0.000
H5	1.058	0.664	0.892
H6	1.058	0.664	-0.892
H7	-1.058	-0.664	0.892
H8	-1.058	-0.664	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5146	1.3908	2.3470	1.0933	1.0933	2.1600	2.1600
C2	1.5146		2.3470	1.3908	2.1600	2.1600	1.0933	1.0933
F3	1.3908	2.3470		3.5484	2.0303	2.0303	2.6244	2.6244
F4	2.3470	1.3908	3.5484		2.6244	2.6244	2.0303	2.0303
H5	1.0933	2.1600	2.0303	2.6244		1.7847	2.4986	3.0705
H6	1.0933	2.1600	2.0303	2.6244	1.7847		3.0705	2.4986
H7	2.1600	1.0933	2.6244	2.0303	2.4986	3.0705		1.7847
H8	2.1600	1.0933	2.6244	2.0303	3.0705	2.4986	1.7847

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

using model chemistry: MP3/6-31G*

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	107.689	C1	C2	H7	110.804
C1	C2	H8	110.804	C2	C1	F3	107.689
C2	C1	H5	110.804	C2	C1	H6	110.804
F3	C1	H5	109.044	F3	C1	H6	109.044
F4	C2	H7	109.044	F4	C2	H8	109.044
H5	C1	H6	109.407	H7	C2	H8	109.407

	hartrees
Energy at 0K	-277.534751
Energy at 298.15K
HF Energy	-276.920155
Nuclear repulsion energy	127.950973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	2977	16.76
2	A	3121	2930	32.89
3	A	1568	1472	0.04
4	A	1502	1410	20.34
5	A	1337	1255	1.59
6	A	1182	1110	10.68
7	A	1174	1102	64.87
8	A	919	863	24.20
9	A	334	313	0.46
10	A	148	139	3.63
11	B	3184	2988	43.95
12	B	3111	2920	13.52
13	B	1567	1470	5.37
14	B	1463	1373	13.50
15	B	1295	1215	4.64
16	B	1147	1077	36.60
17	B	944	886	34.39
18	B	512	481	17.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.704	0.521
C2	-0.266	-0.704	0.521
F3	-0.266	1.402	-0.555
F4	0.266	-1.402	-0.555
H5	-0.021	1.218	1.445
H6	1.356	0.699	0.427
H7	0.021	-1.218	1.445
H8	-1.356	-0.699	0.427

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5049	1.3881	2.3646	1.0958	1.0939	2.1465	2.1461
C2	1.5049		2.3646	1.3881	2.1465	2.1461	1.0958	1.0939
F3	1.3881	2.3646		2.8535	2.0237	2.0220	3.3083	2.5622
F4	2.3646	1.3881	2.8535		3.3083	2.5622	2.0237	2.0220
H5	1.0958	2.1465	2.0237	3.3083		1.7889	2.4357	2.5479
H6	1.0939	2.1461	2.0220	2.5622	1.7889		2.5479	3.0504
H7	2.1465	1.0958	3.3083	2.0237	2.4357	2.5479		1.7889
H8	2.1461	1.0939	2.5622	2.0220	2.5479	3.0504	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.575	C1	C2	H7	110.257
C1	C2	H8	110.332	C2	C1	F3	109.575
C2	C1	H5	110.257	C2	C1	H6	110.332
F3	C1	H5	108.550	F3	C1	H6	108.528
F4	C2	H7	108.550	F4	C2	H8	108.528
H5	C1	H6	109.557	H7	C2	H8	109.557

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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