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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	-61.593376
Energy at 298.15K
HF Energy	-61.026226
Nuclear repulsion energy	71.942258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3142	2983	0.00	204.33	0.09	0.16
2	A_g	1553	1475	0.00	14.80	0.70	0.82
3	A_g	1484	1409	0.00	2.72	0.70	0.82
4	A_g	1122	1066	0.00	10.86	0.49	0.66
5	A_g	1066	1012	0.00	13.64	0.37	0.54
6	A_g	454	431	0.00	3.32	0.47	0.64
7	A_u	3236	3072	71.44	0.00	0.00	0.00
8	A_u	1245	1182	4.43	0.00	0.00	0.00
9	A_u	828	786	0.05	0.00	0.00	0.00
10	A_u	126	120	16.70	0.00	0.00	0.00
11	B_g	3213	3050	0.00	96.48	0.75	0.86
12	B_g	1313	1246	0.00	19.46	0.75	0.86
13	B_g	1188	1128	0.00	4.80	0.75	0.86
14	B_u	3145	2986	79.09	0.00	0.00	0.00
15	B_u	1552	1473	2.87	0.00	0.00	0.00
16	B_u	1373	1304	16.50	0.00	0.00	0.00
17	B_u	1073	1019	219.47	0.00	0.00	0.00
18	B_u	276	262	22.63	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.633	0.000
C2	-0.435	-0.633	0.000
F3	-0.435	1.742	0.000
F4	0.435	-1.742	0.000
H5	1.061	0.687	0.905
H6	1.061	0.687	-0.905
H7	-1.061	-0.687	0.905
H8	-1.061	-0.687	-0.905

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5362	1.4097	2.3746	1.1016	1.1016	2.1908	2.1908
C2	1.5362		2.3746	1.4097	2.1908	2.1908	1.1016	1.1016
F3	1.4097	2.3746		3.5905	2.0424	2.0424	2.6660	2.6660
F4	2.3746	1.4097	3.5905		2.6660	2.6660	2.0424	2.0424
H5	1.1016	2.1908	2.0424	2.6660		1.8097	2.5281	3.1090
H6	1.1016	2.1908	2.0424	2.6660	1.8097		3.1090	2.5281
H7	2.1908	1.1016	2.6660	2.0424	2.5281	3.1090		1.8097
H8	2.1908	1.1016	2.6660	2.0424	3.1090	2.5281	1.8097

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

using model chemistry: MP2/CEP-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	107.349	C1	C2	H7	111.238
C1	C2	H8	111.238	C2	C1	F3	107.349
C2	C1	H5	111.238	C2	C1	H6	111.238
F3	C1	H5	108.212	F3	C1	H6	108.212
F4	C2	H7	108.212	F4	C2	H8	108.212
H5	C1	H6	110.446	H7	C2	H8	110.446

	hartrees
Energy at 0K	-61.593745
Energy at 298.15K
HF Energy	-61.025969
Nuclear repulsion energy	73.118513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3202	3040	22.13	83.33	0.73	0.84
2	A	3128	2970	58.52	184.37	0.02	0.04
3	A	1526	1449	1.54	2.55	0.59	0.75
4	A	1476	1402	15.84	1.98	0.54	0.70
5	A	1312	1246	1.69	20.75	0.72	0.84
6	A	1152	1094	3.57	3.66	0.46	0.63
7	A	1129	1072	81.27	6.14	0.47	0.64
8	A	885	840	31.37	7.06	0.18	0.30
9	A	322	306	0.39	0.58	0.40	0.57
10	A	151	144	4.63	0.13	0.74	0.85
11	B	3212	3050	52.71	13.64	0.75	0.86
12	B	3119	2962	18.56	35.57	0.75	0.86
13	B	1517	1440	6.49	11.50	0.75	0.86
14	B	1423	1351	15.06	0.81	0.75	0.86
15	B	1266	1202	4.75	5.55	0.75	0.86
16	B	1096	1041	49.51	4.27	0.75	0.86
17	B	915	869	46.67	4.71	0.75	0.86
18	B	493	468	17.75	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.712	0.519
C2	-0.275	-0.712	0.519
F3	-0.275	1.437	-0.552
F4	0.275	-1.437	-0.552
H5	-0.011	1.225	1.455
H6	1.371	0.709	0.400
H7	0.011	-1.225	1.455
H8	-1.371	-0.709	0.400

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5258	1.4064	2.4016	1.1050	1.1023	2.1672	2.1774
C2	1.5258		2.4016	1.4064	2.1672	2.1774	1.1050	1.1023
F3	1.4064	2.4016		2.9270	2.0356	2.0357	3.3470	2.5915
F4	2.4016	1.4064	2.9270		3.3470	2.5915	2.0356	2.0357
H5	1.1050	2.1672	2.0356	3.3470		1.8138	2.4509	2.5893
H6	1.1023	2.1774	2.0357	2.5915	1.8138		2.5893	3.0865
H7	2.1672	1.1050	3.3470	2.0356	2.4509	2.5893		1.8138
H8	2.1774	1.1023	2.5915	2.0357	2.5893	3.0865	1.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.915	C1	C2	H7	109.902
C1	C2	H8	110.865	C2	C1	F3	109.915
C2	C1	H5	109.902	C2	C1	H6	110.865
F3	C1	H5	107.700	F3	C1	H6	107.864
F4	C2	H7	107.700	F4	C2	H8	107.864
H5	C1	H6	110.520	H7	C2	H8	110.520

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

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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