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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	-277.288628
Energy at 298.15K
HF Energy	-276.837352
Nuclear repulsion energy	122.279895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3073	2961	0.00
2	A_g	1570	1513	0.00
3	A_g	1464	1411	0.00
4	A_g	1102	1062	0.00
5	A_g	999	962	0.00
6	A_g	438	422	0.00
7	A_u	3148	3034	50.79
8	A_u	1206	1162	3.07
9	A_u	841	811	0.02
10	A_u	129	125	20.50
11	B_g	3125	3011	0.00
12	B_g	1320	1272	0.00
13	B_g	1164	1122	0.00
14	B_u	3078	2966	37.91
15	B_u	1580	1522	1.61
16	B_u	1369	1320	10.71
17	B_u	1009	972	111.65
18	B_u	264	255	29.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.445	0.620	0.000
C2	-0.445	-0.620	0.000
F3	-0.445	1.774	0.000
F4	0.445	-1.774	0.000
H5	1.070	0.671	0.901
H6	1.070	0.671	-0.901
H7	-1.070	-0.671	0.901
H8	-1.070	-0.671	-0.901

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5275	1.4572	2.3943	1.0976	1.0976	2.1854	2.1854
C2	1.5275		2.3943	1.4572	2.1854	2.1854	1.0976	1.0976
F3	1.4572	2.3943		3.6577	2.0799	2.0799	2.6791	2.6791
F4	2.3943	1.4572	3.6577		2.6791	2.6791	2.0799	2.0799
H5	1.0976	2.1854	2.0799	2.6791		1.8016	2.5264	3.1030
H6	1.0976	2.1854	2.0799	2.6791	1.8016		3.1030	2.5264
H7	2.1854	1.0976	2.6791	2.0799	2.5264	3.1030		1.8016
H8	2.1854	1.0976	2.6791	2.0799	3.1030	2.5264	1.8016

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

using model chemistry: QCISD/6-31G

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	106.655	C1	C2	H7	111.671
C1	C2	H8	111.671	C2	C1	F3	106.655
C2	C1	H5	111.671	C2	C1	H6	111.671
F3	C1	H5	108.173	F3	C1	H6	108.173
F4	C2	H7	108.173	F4	C2	H8	108.173
H5	C1	H6	110.307	H7	C2	H8	110.307

	hartrees
Energy at 0K	-277.287683
Energy at 298.15K
HF Energy	-276.835751
Nuclear repulsion energy	124.356388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3001	13.11
2	A	3060	2949	26.93
3	A	1551	1494	0.33
4	A	1444	1392	10.37
5	A	1285	1238	0.32
6	A	1144	1102	1.22
7	A	1085	1046	30.91
8	A	864	833	30.22
9	A	319	307	0.71
10	A	140	135	6.03
11	B	3126	3012	32.72
12	B	3048	2937	11.97
13	B	1553	1497	3.88
14	B	1440	1388	9.44
15	B	1230	1186	2.40
16	B	1056	1018	11.90
17	B	897	864	37.86
18	B	477	460	22.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	0.701	0.536
C2	-0.289	-0.701	0.536
F3	-0.289	1.458	-0.564
F4	0.289	-1.458	-0.564
H5	0.035	1.231	1.466
H6	1.378	0.682	0.391
H7	-0.035	-1.231	1.466
H8	-1.378	-0.682	0.391

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5176	1.4543	2.4228	1.1005	1.0983	2.1694	2.1709
C2	1.5176		2.4228	1.4543	2.1694	2.1709	1.1005	1.0983
F3	1.4543	2.4228		2.9719	2.0682	2.0719	3.3785	2.5832
F4	2.4228	1.4543	2.9719		3.3785	2.5832	2.0682	2.0719
H5	1.1005	2.1694	2.0682	3.3785		1.8057	2.4633	2.6098
H6	1.0983	2.1709	2.0719	2.5832	1.8057		2.6098	3.0744
H7	2.1694	1.1005	3.3785	2.0682	2.4633	2.6098		1.8057
H8	2.1709	1.0983	2.5832	2.0719	2.6098	3.0744	1.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.207	C1	C2	H7	110.910
C1	C2	H8	111.169	C2	C1	F3	109.207
C2	C1	H5	110.910	C2	C1	H6	111.169
F3	C1	H5	107.290	F3	C1	H6	107.711
F4	C2	H7	107.290	F4	C2	H8	107.711
H5	C1	H6	110.415	H7	C2	H8	110.415

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

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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