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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	-277.784081
Energy at 298.15K
HF Energy	-277.035372
Nuclear repulsion energy	127.108441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	2953	0.00
2	A_g	1595	1478	0.00
3	A_g	1543	1429	0.00
4	A_g	1171	1085	0.00
5	A_g	1143	1059	0.00
6	A_g	487	451	0.00
7	A_u	3260	3020	49.36
8	A_u	1310	1214	6.24
9	A_u	849	786	0.09
10	A_u	132	122	14.03
11	B_g	3234	2996	0.00
12	B_g	1370	1269	0.00
13	B_g	1243	1152	0.00
14	B_u	3192	2957	55.47
15	B_u	1605	1487	3.65
16	B_u	1437	1331	12.40
17	B_u	1172	1086	227.15
18	B_u	296	275	20.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.625	0.000
C2	-0.420	-0.625	0.000
F3	-0.420	1.704	0.000
F4	0.420	-1.704	0.000
H5	1.043	0.667	0.882
H6	1.043	0.667	-0.882
H7	-1.043	-0.667	0.882
H8	-1.043	-0.667	-0.882

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5058	1.3668	2.3294	1.0811	1.0811	2.1421	2.1421
C2	1.5058		2.3294	1.3668	2.1421	2.1421	1.0811	1.0811
F3	1.3668	2.3294		3.5101	1.9982	1.9982	2.6060	2.6060
F4	2.3294	1.3668	3.5101		2.6060	2.6060	1.9982	1.9982
H5	1.0811	2.1421	1.9982	2.6060		1.7639	2.4770	3.0409
H6	1.0811	2.1421	1.9982	2.6060	1.7639		3.0409	2.4770
H7	2.1421	1.0811	2.6060	1.9982	2.4770	3.0409		1.7639
H8	2.1421	1.0811	2.6060	1.9982	3.0409	2.4770	1.7639

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

using model chemistry: CID/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	108.270	C1	C2	H7	110.725
C1	C2	H8	110.725	C2	C1	F3	108.270
C2	C1	H5	110.725	C2	C1	H6	110.725
F3	C1	H5	108.872	F3	C1	H6	108.872
F4	C2	H7	108.872	F4	C2	H8	108.872
H5	C1	H6	109.329	H7	C2	H8	109.329

	hartrees
Energy at 0K	-277.784866
Energy at 298.15K
HF Energy	-277.035731
Nuclear repulsion energy	129.226736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	2993	17.42
2	A	3182	2948	34.98
3	A	1573	1457	0.22
4	A	1533	1420	16.44
5	A	1377	1276	3.72
6	A	1213	1124	95.59
7	A	1194	1107	4.30
8	A	928	860	24.03
9	A	338	314	0.27
10	A	157	145	3.99
11	B	3243	3004	37.47
12	B	3172	2939	10.87
13	B	1571	1455	7.51
14	B	1486	1377	10.49
15	B	1338	1240	8.96
16	B	1180	1093	55.90
17	B	966	895	40.83
18	B	525	486	17.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.261	0.701	0.505
C2	-0.261	-0.701	0.505
F3	-0.261	1.405	-0.541
F4	0.261	-1.405	-0.541
H5	-0.022	1.194	1.427
H6	1.339	0.702	0.412
H7	0.022	-1.194	1.427
H8	-1.339	-0.702	0.412

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4958	1.3651	2.3517	1.0830	1.0817	2.1206	2.1298
C2	1.4958		2.3517	1.3651	2.1206	2.1298	1.0830	1.0817
F3	1.3651	2.3517		2.8591	1.9931	1.9907	3.2725	2.5513
F4	2.3517	1.3651	2.8591		3.2725	2.5513	1.9931	1.9907
H5	1.0830	2.1206	1.9931	3.2725		1.7679	2.3887	2.5214
H6	1.0817	2.1298	1.9907	2.5513	1.7679		2.5214	3.0232
H7	2.1206	1.0830	3.2725	1.9931	2.3887	2.5214		1.7679
H8	2.1298	1.0817	2.5513	1.9907	2.5214	3.0232	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.488	C1	C2	H7	109.595
C1	C2	H8	110.411	C2	C1	F3	110.488
C2	C1	H5	109.595	C2	C1	H6	110.411
F3	C1	H5	108.453	F3	C1	H6	108.341
F4	C2	H7	108.453	F4	C2	H8	108.341
H5	C1	H6	109.514	H7	C2	H8	109.514

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

using model chemistry: CID/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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