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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	-277.979851
Energy at 298.15K
HF Energy	-277.057826
Nuclear repulsion energy	126.007258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3110	2953	0.00	233.27	0.05	0.10
2	A_g	1537	1460	0.00	6.46	0.75	0.85
3	A_g	1460	1387	0.00	2.11	0.43	0.60
4	A_g	1119	1062	0.00	6.55	0.43	0.61
5	A_g	1079	1025	0.00	10.76	0.29	0.45
6	A_g	462	439	0.00	2.47	0.32	0.48
7	A_u	3194	3033	28.39	0.00	0.75	0.86
8	A_u	1247	1184	4.42	0.00	0.61	0.76
9	A_u	822	781	0.01	0.00	0.59	0.74
10	A_u	121	115	13.47	0.00	0.59	0.74
11	B_g	3170	3011	0.00	92.68	0.75	0.86
12	B_g	1317	1251	0.00	6.10	0.75	0.86
13	B_g	1188	1129	0.00	1.21	0.75	0.86
14	B_u	3117	2960	45.45	0.00	0.05	0.10
15	B_u	1546	1468	4.70	0.00	0.52	0.68
16	B_u	1371	1302	6.77	0.00	0.56	0.72
17	B_u	1089	1034	208.75	0.00	0.63	0.77
18	B_u	279	265	19.74	0.00	0.48	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.624	0.000
C2	-0.425	-0.624	0.000
F3	-0.425	1.719	0.000
F4	0.425	-1.719	0.000
H5	1.049	0.668	0.889
H6	1.049	0.668	-0.889
H7	-1.049	-0.668	0.889
H8	-1.049	-0.668	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5092	1.3865	2.3426	1.0870	1.0870	2.1517	2.1517
C2	1.5092		2.3426	1.3865	2.1517	2.1517	1.0870	1.0870
F3	1.3865	2.3426		3.5416	2.0167	2.0167	2.6223	2.6223
F4	2.3426	1.3865	3.5416		2.6223	2.6223	2.0167	2.0167
H5	1.0870	2.1517	2.0167	2.6223		1.7780	2.4867	3.0570
H6	1.0870	2.1517	2.0167	2.6223	1.7780		3.0570	2.4867
H7	2.1517	1.0870	2.6223	2.0167	2.4867	3.0570		1.7780
H8	2.1517	1.0870	2.6223	2.0167	3.0570	2.4867	1.7780

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

using model chemistry: MP2/aug-cc-pVQZ

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	107.924	C1	C2	H7	110.906
C1	C2	H8	110.906	C2	C1	F3	107.924
C2	C1	H5	110.906	C2	C1	H6	110.906
F3	C1	H5	108.642	F3	C1	H6	108.642
F4	C2	H7	108.642	F4	C2	H8	108.642
H5	C1	H6	109.745	H7	C2	H8	109.745

	hartrees
Energy at 0K	-277.981276
Energy at 298.15K
HF Energy	-277.058385
Nuclear repulsion energy	128.127524

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.700	0.511
C2	-0.266	-0.700	0.511
F3	-0.266	1.418	-0.546
F4	0.266	-1.418	-0.546
H5	-0.018	1.198	1.438
H6	1.349	0.698	0.409
H7	0.018	-1.198	1.438
H8	-1.349	-0.698	0.409

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4971	1.3844	2.3669	1.0895	1.0878	2.1265	2.1380
C2	1.4971		2.3669	1.3844	2.1265	2.1380	1.0895	1.0878
F3	1.3844	2.3669		2.8848	2.0115	2.0089	3.2954	2.5615
F4	2.3669	1.3844	2.8848		3.2954	2.5615	2.0115	2.0089
H5	1.0895	2.1265	2.0115	3.2954		1.7821	2.3966	2.5352
H6	1.0878	2.1380	2.0089	2.5615	1.7821		2.5352	3.0373
H7	2.1265	1.0895	3.2954	2.0115	2.3966	2.5352		1.7821
H8	2.1380	1.0878	2.5615	2.0089	2.5352	3.0373	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.396	C1	C2	H7	109.593
C1	C2	H8	110.615	C2	C1	F3	110.396
C2	C1	H5	109.593	C2	C1	H6	110.615
F3	C1	H5	108.213	F3	C1	H6	108.102
F4	C2	H7	108.213	F4	C2	H8	108.102
H5	C1	H6	109.877	H7	C2	H8	109.877

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

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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