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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	-277.581299
Energy at 298.15K
HF Energy	-276.927651
Nuclear repulsion energy	125.494010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3133	2950	0.00
2	A_g	1583	1490	0.00
3	A_g	1512	1424	0.00
4	A_g	1128	1062	0.00
5	A_g	1107	1042	0.00
6	A_g	467	440	0.00
7	A_u	3208	3020	70.12
8	A_u	1264	1190	3.69
9	A_u	834	785	0.46
10	A_u	139	131	12.90
11	B_g	3185	2998	0.00
12	B_g	1332	1254	0.00
13	B_g	1217	1146	0.00
14	B_u	3137	2953	61.16
15	B_u	1592	1499	2.12
16	B_u	1398	1316	22.35
17	B_u	1117	1052	175.07
18	B_u	280	263	19.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.625	0.000
C2	-0.428	-0.625	0.000
F3	-0.428	1.725	0.000
F4	0.428	-1.725	0.000
H5	1.057	0.662	0.890
H6	1.057	0.662	-0.890
H7	-1.057	-0.662	0.890
H8	-1.057	-0.662	-0.890

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5145	1.3939	2.3503	1.0902	1.0902	2.1565	2.1565
C2	1.5145		2.3503	1.3939	2.1565	2.1565	1.0902	1.0902
F3	1.3939	2.3503		3.5552	2.0315	2.0315	2.6239	2.6239
F4	2.3503	1.3939	3.5552		2.6239	2.6239	2.0315	2.0315
H5	1.0902	2.1565	2.0315	2.6239		1.7794	2.4935	3.0633
H6	1.0902	2.1565	2.0315	2.6239	1.7794		3.0633	2.4935
H7	2.1565	1.0902	2.6239	2.0315	2.4935	3.0633		1.7794
H8	2.1565	1.0902	2.6239	2.0315	3.0633	2.4935	1.7794

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

using model chemistry: QCISD/6-31G**

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	107.747	C1	C2	H7	110.714
C1	C2	H8	110.714	C2	C1	F3	107.747
C2	C1	H5	110.714	C2	C1	H6	110.714
F3	C1	H5	109.118	F3	C1	H6	109.118
F4	C2	H7	109.118	F4	C2	H8	109.118
H5	C1	H6	109.388	H7	C2	H8	109.388

	hartrees
Energy at 0K	-277.581305
Energy at 298.15K
HF Energy	-276.927021
Nuclear repulsion energy	127.846188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	2990	19.23
2	A	3123	2940	41.01
3	A	1564	1472	0.30
4	A	1500	1412	21.25
5	A	1332	1254	1.06
6	A	1177	1108	0.54
7	A	1160	1092	71.75
8	A	910	857	26.92
9	A	328	309	0.27
10	A	149	140	3.39
11	B	3188	3001	54.00
12	B	3112	2929	16.28
13	B	1562	1470	4.12
14	B	1460	1374	16.87
15	B	1290	1215	4.33
16	B	1130	1064	32.80
17	B	936	881	36.85
18	B	507	477	16.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.705	0.523
C2	-0.264	-0.705	0.523
F3	-0.264	1.402	-0.558
F4	0.264	-1.402	-0.558
H5	-0.028	1.214	1.445
H6	1.352	0.702	0.438
H7	0.028	-1.214	1.445
H8	-1.352	-0.702	0.438

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5053	1.3911	2.3685	1.0927	1.0908	2.1418	2.1437
C2	1.5053		2.3685	1.3911	2.1418	2.1437	1.0927	1.0908
F3	1.3911	2.3685		2.8537	2.0257	2.0233	3.3082	2.5695
F4	2.3685	1.3911	2.8537		3.3082	2.5695	2.0257	2.0233
H5	1.0927	2.1418	2.0257	3.3082		1.7833	2.4292	2.5367
H6	1.0908	2.1437	2.0233	2.5695	1.7833		2.5367	3.0456
H7	2.1418	1.0927	3.3082	2.0257	2.4292	2.5367		1.7833
H8	2.1437	1.0908	2.5695	2.0233	2.5367	3.0456	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.650	C1	C2	H7	110.042
C1	C2	H8	110.306	C2	C1	F3	109.650
C2	C1	H5	110.042	C2	C1	H6	110.306
F3	C1	H5	108.688	F3	C1	H6	108.610
F4	C2	H7	108.688	F4	C2	H8	108.610
H5	C1	H6	109.510	H7	C2	H8	109.510

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

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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