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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	-277.612475
Energy at 298.15K
HF Energy	-276.996348
Nuclear repulsion energy	126.534742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	2943	0.00
2	A_g	1603	1483	0.00
3	A_g	1552	1436	0.00
4	A_g	1158	1071	0.00
5	A_g	1140	1055	0.00
6	A_g	483	447	0.00
7	A_u	3254	3011	66.46
8	A_u	1311	1213	6.12
9	A_u	852	789	0.31
10	A_u	139	129	15.56
11	B_g	3229	2987	0.00
12	B_g	1372	1269	0.00
13	B_g	1244	1151	0.00
14	B_u	3183	2946	64.40
15	B_u	1611	1490	3.31
16	B_u	1437	1330	17.08
17	B_u	1155	1068	225.96
18	B_u	297	275	22.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.626	0.000
C2	-0.422	-0.626	0.000
F3	-0.422	1.711	0.000
F4	0.422	-1.711	0.000
H5	1.047	0.670	0.888
H6	1.047	0.670	-0.888
H7	-1.047	-0.670	0.888
H8	-1.047	-0.670	-0.888

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5100	1.3745	2.3373	1.0867	1.0867	2.1510	2.1510
C2	1.5100		2.3373	1.3745	2.1510	2.1510	1.0867	1.0867
F3	1.3745	2.3373		3.5248	2.0072	2.0072	2.6174	2.6174
F4	2.3373	1.3745	3.5248		2.6174	2.6174	2.0072	2.0072
H5	1.0867	2.1510	2.0072	2.6174		1.7759	2.4863	3.0554
H6	1.0867	2.1510	2.0072	2.6174	1.7759		3.0554	2.4863
H7	2.1510	1.0867	2.6174	2.0072	2.4863	3.0554		1.7759
H8	2.1510	1.0867	2.6174	2.0072	3.0554	2.4863	1.7759

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

using model chemistry: CISD/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	108.155	C1	C2	H7	110.804
C1	C2	H8	110.804	C2	C1	F3	108.155
C2	C1	H5	110.804	C2	C1	H6	110.804
F3	C1	H5	108.716	F3	C1	H6	108.716
F4	C2	H7	108.716	F4	C2	H8	108.716
H5	C1	H6	109.582	H7	C2	H8	109.582

	hartrees
Energy at 0K	-277.612617
Energy at 298.15K
HF Energy	-276.996040
Nuclear repulsion energy	128.690181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	2982	21.33
2	A	3174	2937	38.05
3	A	1582	1464	0.05
4	A	1537	1422	20.62
5	A	1377	1274	3.02
6	A	1200	1110	40.29
7	A	1194	1105	54.84
8	A	924	855	29.49
9	A	341	316	0.29
10	A	156	145	4.33
11	B	3236	2994	49.72
12	B	3162	2926	16.33
13	B	1580	1462	7.67
14	B	1490	1378	13.30
15	B	1335	1235	7.07
16	B	1167	1080	50.91
17	B	958	887	44.92
18	B	523	484	19.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.702	0.509
C2	-0.263	-0.702	0.509
F3	-0.263	1.408	-0.544
F4	0.263	-1.408	-0.544
H5	-0.020	1.206	1.432
H6	1.346	0.701	0.409
H7	0.020	-1.206	1.432
H8	-1.346	-0.701	0.409

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5004	1.3727	2.3588	1.0890	1.0873	2.1338	2.1380
C2	1.5004		2.3588	1.3727	2.1338	2.1380	1.0890	1.0873
F3	1.3727	2.3588		2.8657	2.0006	1.9996	3.2892	2.5556
F4	2.3588	1.3727	2.8657		3.2892	2.5556	2.0006	1.9996
H5	1.0890	2.1338	2.0006	3.2892		1.7799	2.4126	2.5380
H6	1.0873	2.1380	1.9996	2.5556	1.7799		2.5380	3.0357
H7	2.1338	1.0890	3.2892	2.0006	2.4126	2.5380		1.7799
H8	2.1380	1.0873	2.5556	1.9996	2.5380	3.0357	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.291	C1	C2	H7	109.970
C1	C2	H8	110.412	C2	C1	F3	110.291
C2	C1	H5	109.970	C2	C1	H6	110.412
F3	C1	H5	108.174	F3	C1	H6	108.194
F4	C2	H7	108.174	F4	C2	H8	108.194
H5	C1	H6	109.751	H7	C2	H8	109.751

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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