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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	-275.857846
Energy at 298.15K
HF Energy	-275.417571
Nuclear repulsion energy	123.352499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3064	2945	0.00
2	A_g	1600	1538	0.00
3	A_g	1486	1428	0.00
4	A_g	1069	1028	0.00
5	A_g	1044	1003	0.00
6	A_g	435	419	0.00
7	A_u	3124	3002	64.53
8	A_u	1245	1197	1.58
9	A_u	858	824	0.05
10	A_u	121	116	15.16
11	B_g	3098	2977	0.00
12	B_g	1352	1299	0.00
13	B_g	1193	1146	0.00
14	B_u	3071	2952	44.96
15	B_u	1614	1552	1.17
16	B_u	1402	1348	12.95
17	B_u	1086	1044	79.95
18	B_u	236	226	21.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.439	0.629	0.000
C2	-0.439	-0.629	0.000
F3	-0.439	1.758	0.000
F4	0.439	-1.758	0.000
H5	1.073	0.646	0.894
H6	1.073	0.646	-0.894
H7	-1.073	-0.646	0.894
H8	-1.073	-0.646	-0.894

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5340	1.4295	2.3866	1.0959	1.0959	2.1701	2.1701
C2	1.5340		2.3866	1.4295	2.1701	2.1701	1.0959	1.0959
F3	1.4295	2.3866		3.6229	2.0787	2.0787	2.6411	2.6411
F4	2.3866	1.4295	3.6229		2.6411	2.6411	2.0787	2.0787
H5	1.0959	2.1701	2.0787	2.6411		1.7870	2.5048	3.0770
H6	1.0959	2.1701	2.0787	2.6411	1.7870		3.0770	2.5048
H7	2.1701	1.0959	2.6411	2.0787	2.5048	3.0770		1.7870
H8	2.1701	1.0959	2.6411	2.0787	3.0770	2.5048	1.7870

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

using model chemistry: QCISD/3-21G*

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	107.230	C1	C2	H7	110.090
C1	C2	H8	110.090	C2	C1	F3	107.230
C2	C1	H5	110.090	C2	C1	H6	110.090
F3	C1	H5	110.092	F3	C1	H6	110.092
F4	C2	H7	110.092	F4	C2	H8	110.092
H5	C1	H6	109.230	H7	C2	H8	109.230

	hartrees
Energy at 0K	-275.857493
Energy at 298.15K
HF Energy	-275.416247
Nuclear repulsion energy	125.268959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	2974	21.63
2	A	3058	2939	24.64
3	A	1582	1521	0.12
4	A	1466	1409	10.70
5	A	1338	1286	0.00
6	A	1149	1105	1.28
7	A	1103	1060	33.25
8	A	867	834	13.34
9	A	308	296	0.60
10	A	139	134	4.37
11	B	3107	2986	43.26
12	B	3046	2928	15.52
13	B	1585	1523	3.52
14	B	1482	1424	9.27
15	B	1280	1230	1.23
16	B	1096	1053	12.13
17	B	937	900	24.70
18	B	458	440	17.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.707	0.523
C2	-0.285	-0.707	0.523
F3	-0.285	1.451	-0.556
F4	0.285	-1.451	-0.556
H5	0.041	1.203	1.471
H6	1.374	0.662	0.400
H7	-0.041	-1.203	1.471
H8	-1.374	-0.662	0.400

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5256	1.4292	2.4134	1.0980	1.0966	2.1576	2.1545
C2	1.5256		2.4134	1.4292	2.1576	2.1545	1.0980	1.0966
F3	1.4292	2.4134		2.9582	2.0688	2.0716	3.3490	2.5621
F4	2.4134	1.4292	2.9582		3.3490	2.5621	2.0688	2.0716
H5	1.0980	2.1576	2.0688	3.3490		1.7940	2.4067	2.5738
H6	1.0966	2.1545	2.0716	2.5621	1.7940		2.5738	3.0499
H7	2.1576	1.0980	3.3490	2.0688	2.4067	2.5738		1.7940
H8	2.1545	1.0966	2.5621	2.0716	2.5738	3.0499	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.481	C1	C2	H7	109.574
C1	C2	H8	109.416	C2	C1	F3	109.481
C2	C1	H5	109.574	C2	C1	H6	109.416
F3	C1	H5	109.193	F3	C1	H6	109.496
F4	C2	H7	109.193	F4	C2	H8	109.496
H5	C1	H6	109.668	H7	C2	H8	109.668

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

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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