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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	-278.022198
Energy at 298.15K
HF Energy	-277.039230
Nuclear repulsion energy	125.915592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3076	3076
2	A_g	1540	1540
3	A_g	1465	1465
4	A_g	1112	1112
5	A_g	1074	1074
6	A_g	464	464
7	A_u	3136	3136
8	A_u	1244	1244
9	A_u	814	814
10	A_u	113	113
11	B_g	3112	3112
12	B_g	1315	1315
13	B_g	1189	1189
14	B_u	3082	3082
15	B_u	1546	1546
16	B_u	1367	1367
17	B_u	1083	1083
18	B_u	281	281

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.623	0.000
C2	-0.425	-0.623	0.000
F3	-0.425	1.720	0.000
F4	0.425	-1.720	0.000
H5	1.049	0.668	0.892
H6	1.049	0.668	-0.892
H7	-1.049	-0.668	0.892
H8	-1.049	-0.668	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5093	1.3878	2.3430	1.0890	1.0890	2.1532	2.1532
C2	1.5093		2.3430	1.3878	2.1532	2.1532	1.0890	1.0890
F3	1.3878	2.3430		3.5431	2.0188	2.0188	2.6238	2.6238
F4	2.3430	1.3878	3.5431		2.6238	2.6238	2.0188	2.0188
H5	1.0890	2.1532	2.0188	2.6238		1.7832	2.4872	3.0604
H6	1.0890	2.1532	2.0188	2.6238	1.7832		3.0604	2.4872
H7	2.1532	1.0890	2.6238	2.0188	2.4872	3.0604		1.7832
H8	2.1532	1.0890	2.6238	2.0188	3.0604	2.4872	1.7832

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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	107.870	C1	C2	H7	110.895
C1	C2	H8	110.895	C2	C1	F3	107.870
C2	C1	H5	110.895	C2	C1	H6	110.895
F3	C1	H5	108.589	F3	C1	H6	108.589
F4	C2	H7	108.589	F4	C2	H8	108.589
H5	C1	H6	109.922	H7	C2	H8	109.922

	hartrees
Energy at 0K	-278.023547
Energy at 298.15K
HF Energy	-277.039815
Nuclear repulsion energy	128.029464

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.700	0.511
C2	-0.268	-0.700	0.511
F3	-0.268	1.419	-0.545
F4	0.268	-1.419	-0.545
H5	-0.011	1.200	1.440
H6	1.352	0.695	0.400
H7	0.011	-1.200	1.440
H8	-1.352	-0.695	0.400

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4981	1.3857	2.3671	1.0912	1.0897	2.1299	2.1400
C2	1.4981		2.3671	1.3857	2.1299	2.1400	1.0912	1.0897
F3	1.3857	2.3671		2.8875	2.0138	2.0100	3.2980	2.5566
F4	2.3671	1.3857	2.8875		3.2980	2.5566	2.0138	2.0100
H5	1.0912	2.1299	2.0138	3.2980		1.7871	2.3999	2.5435
H6	1.0897	2.1400	2.0100	2.5566	1.7871		2.5435	3.0398
H7	2.1299	1.0912	3.2980	2.0138	2.3999	2.5435		1.7871
H8	2.1400	1.0897	2.5566	2.0100	2.5435	3.0398	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.277	C1	C2	H7	109.689
C1	C2	H8	110.585	C2	C1	F3	110.277
C2	C1	H5	109.689	C2	C1	H6	110.585
F3	C1	H5	108.198	F3	C1	H6	107.987
F4	C2	H7	108.198	F4	C2	H8	107.987
H5	C1	H6	110.057	H7	C2	H8	110.057

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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