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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	-277.746750
Energy at 298.15K
HF Energy	-276.995533
Nuclear repulsion energy	125.803802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	2958	0.00
2	A_g	1566	1484	0.00
3	A_g	1505	1426	0.00
4	A_g	1130	1070	0.00
5	A_g	1100	1041	0.00
6	A_g	470	445	0.00
7	A_u	3207	3037	55.63
8	A_u	1274	1206	4.21
9	A_u	837	793	0.15
10	A_u	139	131	14.25
11	B_g	3183	3014	0.00
12	B_g	1340	1270	0.00
13	B_g	1212	1148	0.00
14	B_u	3128	2963	58.88
15	B_u	1575	1492	2.96
16	B_u	1399	1325	12.68
17	B_u	1108	1050	190.51
18	B_u	286	271	20.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.626	0.000
C2	-0.424	-0.626	0.000
F3	-0.424	1.722	0.000
F4	0.424	-1.722	0.000
H5	1.051	0.667	0.892
H6	1.051	0.667	-0.892
H7	-1.051	-0.667	0.892
H8	-1.051	-0.667	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5121	1.3868	2.3481	1.0912	1.0912	2.1550	2.1550
C2	1.5121		2.3481	1.3868	2.1550	2.1550	1.0912	1.0912
F3	1.3868	2.3481		3.5478	2.0215	2.0215	2.6265	2.6265
F4	2.3481	1.3868	3.5478		2.6265	2.6265	2.0215	2.0215
H5	1.0912	2.1550	2.0215	2.6265		1.7849	2.4895	3.0632
H6	1.0912	2.1550	2.0215	2.6265	1.7849		3.0632	2.4895
H7	2.1550	1.0912	2.6265	2.0215	2.4895	3.0632		1.7849
H8	2.1550	1.0912	2.6265	2.0215	3.0632	2.4895	1.7849

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

using model chemistry: MP2=FULL/6-311G*

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	108.112	C1	C2	H7	110.715
C1	C2	H8	110.715	C2	C1	F3	108.112
C2	C1	H5	110.715	C2	C1	H6	110.715
F3	C1	H5	108.744	F3	C1	H6	108.744
F4	C2	H7	108.744	F4	C2	H8	108.744
H5	C1	H6	109.749	H7	C2	H8	109.749

	hartrees
Energy at 0K	-277.747245
Energy at 298.15K
HF Energy	-276.995234
Nuclear repulsion energy	127.987000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3005	17.09
2	A	3112	2948	37.43
3	A	1545	1463	0.08
4	A	1489	1410	17.90
5	A	1343	1272	1.65
6	A	1169	1107	0.59
7	A	1154	1093	78.69
8	A	900	853	28.05
9	A	335	318	0.35
10	A	158	149	3.84
11	B	3185	3016	40.86
12	B	3103	2939	14.43
13	B	1543	1461	8.08
14	B	1450	1373	10.38
15	B	1297	1228	4.96
16	B	1123	1064	42.63
17	B	929	880	40.56
18	B	510	483	17.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.702	0.513
C2	-0.265	-0.702	0.513
F3	-0.265	1.416	-0.548
F4	0.265	-1.416	-0.548
H5	-0.018	1.207	1.441
H6	1.352	0.696	0.411
H7	0.018	-1.207	1.441
H8	-1.352	-0.696	0.411

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5011	1.3844	2.3692	1.0939	1.0920	2.1369	2.1405
C2	1.5011		2.3692	1.3844	2.1369	2.1405	1.0939	1.0920
F3	1.3844	2.3692		2.8821	2.0150	2.0137	3.3041	2.5618
F4	2.3692	1.3844	2.8821		3.3041	2.5618	2.0150	2.0137
H5	1.0939	2.1369	2.0150	3.3041		1.7892	2.4139	2.5420
H6	1.0920	2.1405	2.0137	2.5618	1.7892		2.5420	3.0419
H7	2.1369	1.0939	3.3041	2.0150	2.4139	2.5420		1.7892
H8	2.1405	1.0920	2.5618	2.0137	2.5420	3.0419	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.321	C1	C2	H7	109.879
C1	C2	H8	110.274	C2	C1	F3	110.321
C2	C1	H5	109.879	C2	C1	H6	110.274
F3	C1	H5	108.222	F3	C1	H6	108.232
F4	C2	H7	108.222	F4	C2	H8	108.232
H5	C1	H6	109.870	H7	C2	H8	109.870

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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