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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	-277.624095
Energy at 298.15K
HF Energy	-276.939269
Nuclear repulsion energy	125.245733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2961	0.00
2	A_g	1522	1461	0.00
3	A_g	1475	1415	0.00
4	A_g	1121	1075	0.00
5	A_g	1092	1048	0.00
6	A_g	464	445	0.00
7	A_u	3159	3031	69.05
8	A_u	1241	1191	4.52
9	A_u	818	784	0.26
10	A_u	129	123	13.02
11	B_g	3135	3008	0.00
12	B_g	1302	1249	0.00
13	B_g	1188	1140	0.00
14	B_u	3088	2963	64.71
15	B_u	1531	1468	1.75
16	B_u	1364	1309	20.30
17	B_u	1109	1064	190.72
18	B_u	276	265	18.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.631	0.000
C2	-0.425	-0.631	0.000
F3	-0.425	1.728	0.000
F4	0.425	-1.728	0.000
H5	1.065	0.666	0.900
H6	1.065	0.666	-0.900
H7	-1.065	-0.666	0.900
H8	-1.065	-0.666	-0.900

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5218	1.3878	2.3590	1.1045	1.1045	2.1706	2.1706
C2	1.5218		2.3590	1.3878	2.1706	2.1706	1.1045	1.1045
F3	1.3878	2.3590		3.5588	2.0386	2.0386	2.6363	2.6363
F4	2.3590	1.3878	3.5588		2.6363	2.6363	2.0386	2.0386
H5	1.1045	2.1706	2.0386	2.6363		1.7997	2.5115	3.0898
H6	1.1045	2.1706	2.0386	2.6363	1.7997		3.0898	2.5115
H7	2.1706	1.1045	2.6363	2.0386	2.5115	3.0898		1.7997
H8	2.1706	1.1045	2.6363	2.0386	3.0898	2.5115	1.7997

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

using model chemistry: QCISD/cc-pVDZ

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	108.255	C1	C2	H7	110.476
C1	C2	H8	110.476	C2	C1	F3	108.255
C2	C1	H5	110.476	C2	C1	H6	110.476
F3	C1	H5	109.242	F3	C1	H6	109.242
F4	C2	H7	109.242	F4	C2	H8	109.242
H5	C1	H6	109.125	H7	C2	H8	109.125

	hartrees
Energy at 0K	-277.624307
Energy at 298.15K
HF Energy	-276.938890
Nuclear repulsion energy	127.383764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3003	22.42
2	A	3079	2954	39.73
3	A	1499	1439	0.54
4	A	1468	1408	20.83
5	A	1312	1259	1.76
6	A	1156	1109	73.90
7	A	1143	1097	3.34
8	A	890	854	28.82
9	A	322	309	0.19
10	A	148	142	3.58
11	B	3142	3014	52.68
12	B	3066	2942	17.78
13	B	1497	1436	5.45
14	B	1416	1359	15.49
15	B	1271	1220	6.42
16	B	1116	1071	42.65
17	B	918	880	38.34
18	B	496	476	16.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.708	0.513
C2	-0.265	-0.708	0.513
F3	-0.265	1.421	-0.551
F4	0.265	-1.421	-0.551
H5	-0.021	1.210	1.456
H6	1.366	0.701	0.421
H7	0.021	-1.210	1.456
H8	-1.366	-0.701	0.421

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5123	1.3859	2.3799	1.1065	1.1050	2.1519	2.1576
C2	1.5123		2.3799	1.3859	2.1519	2.1576	1.1065	1.1050
F3	1.3859	2.3799		2.8907	2.0328	2.0306	3.3218	2.5802
F4	2.3799	1.3859	2.8907		3.3218	2.5802	2.0328	2.0306
H5	1.1065	2.1519	2.0328	3.3218		1.8049	2.4214	2.5564
H6	1.1050	2.1576	2.0306	2.5802	1.8049		2.5564	3.0711
H7	2.1519	1.1065	3.3218	2.0328	2.4214	2.5564		1.8049
H8	2.1576	1.1050	2.5802	2.0306	2.5564	3.0711	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.328	C1	C2	H7	109.537
C1	C2	H8	110.076	C2	C1	F3	110.328
C2	C1	H5	109.537	C2	C1	H6	110.076
F3	C1	H5	108.777	F3	C1	H6	108.689
F4	C2	H7	108.777	F4	C2	H8	108.689
H5	C1	H6	109.407	H7	C2	H8	109.407

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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