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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	-275.838321
Energy at 298.15K
HF Energy	-275.418100
Nuclear repulsion energy	123.576115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	2962	0.00
2	A_g	1628	1543	0.00
3	A_g	1509	1431	0.00
4	A_g	1079	1023	0.00
5	A_g	1064	1008	0.00
6	A_g	440	417	0.00
7	A_u	3193	3027	63.22
8	A_u	1263	1197	1.54
9	A_u	872	827	0.02
10	A_u	125	119	14.92
11	B_g	3167	3002	0.00
12	B_g	1375	1304	0.00
13	B_g	1210	1147	0.00
14	B_u	3133	2970	44.71
15	B_u	1642	1556	1.17
16	B_u	1424	1350	13.29
17	B_u	1097	1040	82.02
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	0.641	0.890
H6	1.070	0.641	-0.890
H7	-1.070	-0.641	0.890
H8	-1.070	-0.641	-0.890

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5282	1.4292	2.3823	1.0914	1.0914	2.1613	2.1613
C2	1.5282		2.3823	1.4292	2.1613	2.1613	1.0914	1.0914
F3	1.4292	2.3823		3.6195	2.0751	2.0751	2.6342	2.6342
F4	2.3823	1.4292	3.6195		2.6342	2.6342	2.0751	2.0751
H5	1.0914	2.1613	2.0751	2.6342		1.7794	2.4945	3.0642
H6	1.0914	2.1613	2.0751	2.6342	1.7794		3.0642	2.4945
H7	2.1613	1.0914	2.6342	2.0751	2.4945	3.0642		1.7794
H8	2.1613	1.0914	2.6342	2.0751	3.0642	2.4945	1.7794

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

using model chemistry: MP2=FULL/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	107.278	C1	C2	H7	110.065
C1	C2	H8	110.065	C2	C1	F3	107.278
C2	C1	H5	110.065	C2	C1	H6	110.065
F3	C1	H5	110.101	F3	C1	H6	110.101
F4	C2	H7	110.101	F4	C2	H8	110.101
H5	C1	H6	109.215	H7	C2	H8	109.215

	hartrees
Energy at 0K	-275.838079
Energy at 298.15K
HF Energy	-275.416769
Nuclear repulsion energy	125.501168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	2997	21.27
2	A	3117	2955	24.88
3	A	1609	1525	0.14
4	A	1488	1411	11.41
5	A	1358	1287	0.00
6	A	1167	1106	0.78
7	A	1118	1060	35.00
8	A	883	837	14.35
9	A	312	295	0.67
10	A	144	136	4.23
11	B	3173	3008	41.55
12	B	3107	2945	14.84
13	B	1610	1527	3.86
14	B	1505	1427	9.73
15	B	1298	1230	1.23
16	B	1108	1050	12.68
17	B	948	899	25.30
18	B	462	438	17.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.705	0.523
C2	-0.283	-0.705	0.523
F3	-0.283	1.449	-0.557
F4	0.283	-1.449	-0.557
H5	0.038	1.197	1.468
H6	1.368	0.659	0.405
H7	-0.038	-1.197	1.468
H8	-1.368	-0.659	0.405

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5195	1.4288	2.4094	1.0936	1.0922	2.1482	2.1457
C2	1.5195		2.4094	1.4288	2.1482	2.1457	1.0936	1.0922
F3	1.4288	2.4094		2.9529	2.0655	2.0679	3.3412	2.5587
F4	2.4094	1.4288	2.9529		3.3412	2.5587	2.0655	2.0679
H5	1.0936	2.1482	2.0655	3.3412		1.7864	2.3960	2.5603
H6	1.0922	2.1457	2.0679	2.5587	1.7864		2.5603	3.0379
H7	2.1482	1.0936	3.3412	2.0655	2.3960	2.5603		1.7864
H8	2.1457	1.0922	2.5587	2.0679	2.5603	3.0379	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.579	C1	C2	H7	109.508
C1	C2	H8	109.394	C2	C1	F3	109.579
C2	C1	H5	109.508	C2	C1	H6	109.394
F3	C1	H5	109.223	F3	C1	H6	109.502
F4	C2	H7	109.223	F4	C2	H8	109.502
H5	C1	H6	109.621	H7	C2	H8	109.621

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

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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