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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

	hartrees
Energy at 0K	-277.236662
Energy at 298.15K
HF Energy	-276.839477
Nuclear repulsion energy	123.240830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3165	2968	0.00
2	A_g	1611	1511	0.00
3	A_g	1510	1416	0.00
4	A_g	1135	1065	0.00
5	A_g	1045	980	0.00
6	A_g	453	425	0.00
7	A_u	3241	3039	48.01
8	A_u	1245	1168	4.13
9	A_u	864	810	0.02
10	A_u	132	124	22.05
11	B_g	3217	3017	0.00
12	B_g	1357	1273	0.00
13	B_g	1199	1124	0.00
14	B_u	3167	2970	36.78
15	B_u	1620	1520	2.23
16	B_u	1412	1324	11.42
17	B_u	1055	990	135.22
18	B_u	275	258	31.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.441	0.618	0.000
C2	-0.441	-0.618	0.000
F3	-0.441	1.760	0.000
F4	0.441	-1.760	0.000
H5	1.063	0.669	0.894
H6	1.063	0.669	-0.894
H7	-1.063	-0.669	0.894
H8	-1.063	-0.669	-0.894

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5195	1.4430	2.3782	1.0898	1.0898	2.1724	2.1724
C2	1.5195		2.3782	1.4430	2.1724	2.1724	1.0898	1.0898
F3	1.4430	2.3782		3.6286	2.0616	2.0616	2.6619	2.6619
F4	2.3782	1.4430	3.6286		2.6619	2.6619	2.0616	2.0616
H5	1.0898	2.1724	2.0616	2.6619		1.7881	2.5116	3.0831
H6	1.0898	2.1724	2.0616	2.6619	1.7881		3.0831	2.5116
H7	2.1724	1.0898	2.6619	2.0616	2.5116	3.0831		1.7881
H8	2.1724	1.0898	2.6619	2.0616	3.0831	2.5116	1.7881

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

using model chemistry: CISD/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	106.760	C1	C2	H7	111.665
C1	C2	H8	111.665	C2	C1	F3	106.760
C2	C1	H5	111.665	C2	C1	H6	111.665
F3	C1	H5	108.161	F3	C1	H6	108.161
F4	C2	H7	108.161	F4	C2	H8	108.161
H5	C1	H6	110.242	H7	C2	H8	110.242

	hartrees
Energy at 0K	-277.235571
Energy at 298.15K
HF Energy	-276.837894
Nuclear repulsion energy	125.296099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3008	13.13
2	A	3153	2957	24.36
3	A	1591	1492	0.47
4	A	1490	1398	11.53
5	A	1326	1244	0.80
6	A	1176	1103	1.77
7	A	1128	1057	40.27
8	A	897	841	33.29
9	A	329	308	0.76
10	A	142	133	6.63
11	B	3219	3018	30.33
12	B	3139	2944	11.29
13	B	1594	1495	4.65
14	B	1482	1390	10.21
15	B	1271	1192	3.48
16	B	1096	1028	17.57
17	B	931	873	42.30
18	B	493	462	24.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	0.698	0.529
C2	-0.287	-0.698	0.529
F3	-0.287	1.449	-0.557
F4	0.287	-1.449	-0.557
H5	0.036	1.222	1.454
H6	1.368	0.680	0.385
H7	-0.036	-1.222	1.454
H8	-1.368	-0.680	0.385

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5097	1.4403	2.4068	1.0925	1.0904	2.1559	2.1582
C2	1.5097		2.4068	1.4403	2.1559	2.1582	1.0925	1.0904
F3	1.4403	2.4068		2.9551	2.0499	2.0538	3.3538	2.5672
F4	2.4068	1.4403	2.9551		3.3538	2.5672	2.0499	2.0538
H5	1.0925	2.1559	2.0499	3.3538		1.7920	2.4457	2.5944
H6	1.0904	2.1582	2.0538	2.5672	1.7920		2.5944	3.0547
H7	2.1559	1.0925	3.3538	2.0499	2.4457	2.5944		1.7920
H8	2.1582	1.0904	2.5672	2.0538	2.5944	3.0547	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.328	C1	C2	H7	110.874
C1	C2	H8	111.179	C2	C1	F3	109.328
C2	C1	H5	110.874	C2	C1	H6	111.179
F3	C1	H5	107.269	F3	C1	H6	107.694
F4	C2	H7	107.269	F4	C2	H8	107.694
H5	C1	H6	110.359	H7	C2	H8	110.359

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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