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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	-277.914285
Energy at 298.15K
HF Energy	-277.049375
Nuclear repulsion energy	125.983150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3093	3093	0.00
2	A_g	1539	1539	0.00
3	A_g	1480	1480	0.00
4	A_g	1118	1118	0.00
5	A_g	1097	1097	0.00
6	A_g	467	467	0.00
7	A_u	3163	3163	45.00
8	A_u	1260	1260	4.88
9	A_u	821	821	0.07
10	A_u	123	123	13.28
11	B_g	3138	3138	0.00
12	B_g	1323	1323	0.00
13	B_g	1199	1199	0.00
14	B_u	3097	3097	52.91
15	B_u	1548	1548	3.03
16	B_u	1385	1385	10.72
17	B_u	1110	1110	205.79
18	B_u	284	284	19.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.627	0.000
C2	-0.424	-0.627	0.000
F3	-0.424	1.720	0.000
F4	0.424	-1.720	0.000
H5	1.050	0.672	0.889
H6	1.050	0.672	-0.889
H7	-1.050	-0.672	0.889
H8	-1.050	-0.672	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5143	1.3828	2.3470	1.0888	1.0888	2.1568	2.1568
C2	1.5143		2.3470	1.3828	2.1568	2.1568	1.0888	1.0888
F3	1.3828	2.3470		3.5423	2.0157	2.0157	2.6270	2.6270
F4	2.3470	1.3828	3.5423		2.6270	2.6270	2.0157	2.0157
H5	1.0888	2.1568	2.0157	2.6270		1.7789	2.4933	3.0629
H6	1.0888	2.1568	2.0157	2.6270	1.7789		3.0629	2.4933
H7	2.1568	1.0888	2.6270	2.0157	2.4933	3.0629		1.7789
H8	2.1568	1.0888	2.6270	2.0157	3.0629	2.4933	1.7789

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

using model chemistry: QCISD/Def2TZVPP

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	108.127	C1	C2	H7	110.843
C1	C2	H8	110.843	C2	C1	F3	108.127
C2	C1	H5	110.843	C2	C1	H6	110.843
F3	C1	H5	108.702	F3	C1	H6	108.702
F4	C2	H7	108.702	F4	C2	H8	108.702
H5	C1	H6	109.560	H7	C2	H8	109.560

	hartrees
Energy at 0K	-277.915367
Energy at 298.15K
HF Energy	-277.049873
Nuclear repulsion energy	128.106036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3133	13.94
2	A	3086	3086	35.81
3	A	1516	1516	0.28
4	A	1474	1474	13.59
5	A	1328	1328	2.43
6	A	1156	1156	84.90
7	A	1151	1151	2.80
8	A	891	891	23.94
9	A	327	327	0.27
10	A	153	153	3.72
11	B	3145	3145	34.63
12	B	3075	3075	9.50
13	B	1513	1513	6.75
14	B	1432	1432	9.91
15	B	1289	1289	6.41
16	B	1123	1123	50.93
17	B	925	925	39.77
18	B	504	504	16.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.703	0.510
C2	-0.265	-0.703	0.510
F3	-0.265	1.418	-0.546
F4	0.265	-1.418	-0.546
H5	-0.020	1.201	1.438
H6	1.350	0.703	0.411
H7	0.020	-1.201	1.438
H8	-1.350	-0.703	0.411

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5031	1.3807	2.3700	1.0910	1.0893	2.1327	2.1435
C2	1.5031		2.3700	1.3807	2.1327	2.1435	1.0910	1.0893
F3	1.3807	2.3700		2.8858	2.0106	2.0082	3.2985	2.5681
F4	2.3700	1.3807	2.8858		3.2985	2.5681	2.0106	2.0082
H5	1.0910	2.1327	2.0106	3.2985		1.7830	2.4029	2.5395
H6	1.0893	2.1435	2.0082	2.5681	1.7830		2.5395	3.0437
H7	2.1327	1.0910	3.2985	2.0106	2.4029	2.5395		1.7830
H8	2.1435	1.0893	2.5681	2.0082	2.5395	3.0437	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.466	C1	C2	H7	109.577
C1	C2	H8	110.533	C2	C1	F3	110.466
C2	C1	H5	109.577	C2	C1	H6	110.533
F3	C1	H5	108.298	F3	C1	H6	108.202
F4	C2	H7	108.298	F4	C2	H8	108.202
H5	C1	H6	109.720	H7	C2	H8	109.720

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

using model chemistry: QCISD/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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