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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

	hartrees
Energy at 0K	-275.831325
Energy at 298.15K
HF Energy	-275.418070
Nuclear repulsion energy	123.557959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	2972	0.00
2	A_g	1628	1548	0.00
3	A_g	1509	1436	0.00
4	A_g	1079	1026	0.00
5	A_g	1063	1011	0.00
6	A_g	440	418	0.00
7	A_u	3192	3037	63.44
8	A_u	1263	1201	1.54
9	A_u	872	829	0.02
10	A_u	125	119	14.93
11	B_g	3167	3013	0.00
12	B_g	1375	1308	0.00
13	B_g	1210	1151	0.00
14	B_u	3133	2980	44.84
15	B_u	1642	1562	1.16
16	B_u	1424	1355	13.33
17	B_u	1097	1043	82.08
18	B_u	236	224	20.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.626	0.000
C2	-0.438	-0.626	0.000
F3	-0.438	1.756	0.000
F4	0.438	-1.756	0.000
H5	1.070	0.642	0.890
H6	1.070	0.642	-0.890
H7	-1.070	-0.642	0.890
H8	-1.070	-0.642	-0.890

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5285	1.4294	2.3827	1.0915	1.0915	2.1616	2.1616
C2	1.5285		2.3827	1.4294	2.1616	2.1616	1.0915	1.0915
F3	1.4294	2.3827		3.6200	2.0753	2.0753	2.6346	2.6346
F4	2.3827	1.4294	3.6200		2.6346	2.6346	2.0753	2.0753
H5	1.0915	2.1616	2.0753	2.6346		1.7797	2.4948	3.0646
H6	1.0915	2.1616	2.0753	2.6346	1.7797		3.0646	2.4948
H7	2.1616	1.0915	2.6346	2.0753	2.4948	3.0646		1.7797
H8	2.1616	1.0915	2.6346	2.0753	3.0646	2.4948	1.7797

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

using model chemistry: MP2/3-21G*

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	107.274	C1	C2	H7	110.066
C1	C2	H8	110.066	C2	C1	F3	107.274
C2	C1	H5	110.066	C2	C1	H6	110.066
F3	C1	H5	110.099	F3	C1	H6	110.099
F4	C2	H7	110.099	F4	C2	H8	110.099
H5	C1	H6	109.221	H7	C2	H8	109.221

	hartrees
Energy at 0K	-275.831079
Energy at 298.15K
HF Energy	-275.416738
Nuclear repulsion energy	125.479303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3007	21.33
2	A	3116	2965	24.97
3	A	1609	1530	0.14
4	A	1488	1416	11.41
5	A	1358	1292	0.00
6	A	1167	1110	0.76
7	A	1118	1063	35.01
8	A	882	839	14.38
9	A	311	296	0.66
10	A	143	137	4.23
11	B	3172	3018	41.70
12	B	3106	2955	14.87
13	B	1610	1532	3.83
14	B	1505	1432	9.77
15	B	1298	1234	1.22
16	B	1107	1053	12.66
17	B	948	902	25.38
18	B	462	440	17.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.705	0.523
C2	-0.284	-0.705	0.523
F3	-0.284	1.449	-0.557
F4	0.284	-1.449	-0.557
H5	0.038	1.197	1.468
H6	1.369	0.660	0.405
H7	-0.038	-1.197	1.468
H8	-1.369	-0.660	0.405

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5197	1.4290	2.4099	1.0937	1.0924	2.1484	2.1460
C2	1.5197		2.4099	1.4290	2.1484	2.1460	1.0937	1.0924
F3	1.4290	2.4099		2.9538	2.0658	2.0682	3.3417	2.5591
F4	2.4099	1.4290	2.9538		3.3417	2.5591	2.0658	2.0682
H5	1.0937	2.1484	2.0658	3.3417		1.7867	2.3961	2.5607
H6	1.0924	2.1460	2.0682	2.5591	1.7867		2.5607	3.0383
H7	2.1484	1.0937	3.3417	2.0658	2.3961	2.5607		1.7867
H8	2.1460	1.0924	2.5591	2.0682	2.5607	3.0383	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.584	C1	C2	H7	109.501
C1	C2	H8	109.395	C2	C1	F3	109.584
C2	C1	H5	109.501	C2	C1	H6	109.395
F3	C1	H5	109.220	F3	C1	H6	109.500
F4	C2	H7	109.220	F4	C2	H8	109.500
H5	C1	H6	109.627	H7	C2	H8	109.627

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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