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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	-277.895813
Energy at 298.15K
HF Energy	-277.030151
Nuclear repulsion energy	126.110911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3089	2913	0.00
2	A_g	1547	1459	0.00
3	A_g	1479	1395	0.00
4	A_g	1120	1056	0.00
5	A_g	1101	1038	0.00
6	A_g	468	442	0.00
7	A_u	3162	2982	39.38
8	A_u	1263	1192	5.14
9	A_u	825	778	0.00
10	A_u	126	119	13.89
11	B_g	3137	2958	0.00
12	B_g	1320	1245	0.00
13	B_g	1204	1135	0.00
14	B_u	3094	2917	50.81
15	B_u	1553	1465	4.25
16	B_u	1384	1305	9.08
17	B_u	1112	1049	213.07
18	B_u	286	270	20.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.628	0.000
C2	-0.424	-0.628	0.000
F3	-0.424	1.716	0.000
F4	0.424	-1.716	0.000
H5	1.050	0.674	0.891
H6	1.050	0.674	-0.891
H7	-1.050	-0.674	0.891
H8	-1.050	-0.674	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5151	1.3799	2.3438	1.0899	1.0899	2.1590	2.1590
C2	1.5151		2.3438	1.3799	2.1590	2.1590	1.0899	1.0899
F3	1.3799	2.3438		3.5355	2.0135	2.0135	2.6263	2.6263
F4	2.3438	1.3799	3.5355		2.6263	2.6263	2.0135	2.0135
H5	1.0899	2.1590	2.0135	2.6263		1.7819	2.4956	3.0664
H6	1.0899	2.1590	2.0135	2.6263	1.7819		3.0664	2.4956
H7	2.1590	1.0899	2.6263	2.0135	2.4956	3.0664		1.7819
H8	2.1590	1.0899	2.6263	2.0135	3.0664	2.4956	1.7819

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

using model chemistry: CCSD/6-311+G(3df,2p)

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	108.021	C1	C2	H7	110.897
C1	C2	H8	110.897	C2	C1	F3	108.021
C2	C1	H5	110.897	C2	C1	H6	110.897
F3	C1	H5	108.649	F3	C1	H6	108.649
F4	C2	H7	108.649	F4	C2	H8	108.649
H5	C1	H6	109.658	H7	C2	H8	109.658

	hartrees
Energy at 0K	-277.896906
Energy at 298.15K
HF Energy	-277.030739
Nuclear repulsion energy	128.295750

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.704	0.511
C2	-0.264	-0.704	0.511
F3	-0.264	1.412	-0.546
F4	0.264	-1.412	-0.546
H5	-0.025	1.206	1.437
H6	1.350	0.706	0.413
H7	0.025	-1.206	1.437
H8	-1.350	-0.706	0.413

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5040	1.3777	2.3654	1.0921	1.0905	2.1361	2.1460
C2	1.5040		2.3654	1.3777	2.1361	2.1460	1.0921	1.0905
F3	1.3777	2.3654		2.8724	2.0085	2.0057	3.2969	2.5662
F4	2.3654	1.3777	2.8724		3.2969	2.5662	2.0085	2.0057
H5	1.0921	2.1361	2.0085	3.2969		1.7860	2.4123	2.5424
H6	1.0905	2.1460	2.0057	2.5662	1.7860		2.5424	3.0476
H7	2.1361	1.0921	3.2969	2.0085	2.4123	2.5424		1.7860
H8	2.1460	1.0905	2.5662	2.0057	2.5424	3.0476	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.257	C1	C2	H7	109.715
C1	C2	H8	110.598	C2	C1	F3	110.257
C2	C1	H5	109.715	C2	C1	H6	110.598
F3	C1	H5	108.266	F3	C1	H6	108.138
F4	C2	H7	108.266	F4	C2	H8	108.138
H5	C1	H6	109.820	H7	C2	H8	109.820

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

using model chemistry: CCSD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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