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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	-277.781198
Energy at 298.15K
HF Energy	-277.030887
Nuclear repulsion energy	127.063336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	2934	0.00
2	A_g	1598	1473	0.00
3	A_g	1535	1415	0.00
4	A_g	1161	1070	0.00
5	A_g	1139	1050	0.00
6	A_g	485	447	0.00
7	A_u	3256	3002	41.06
8	A_u	1309	1206	6.27
9	A_u	850	783	0.00
10	A_u	133	122	14.58
11	B_g	3231	2978	0.00
12	B_g	1365	1258	0.00
13	B_g	1245	1147	0.00
14	B_u	3187	2938	53.05
15	B_u	1604	1479	5.05
16	B_u	1432	1320	10.40
17	B_u	1159	1068	237.80
18	B_u	297	274	21.25

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	0.671	0.884
H6	1.043	0.671	-0.884
H7	-1.043	-0.671	0.884
H8	-1.043	-0.671	-0.884

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5073	1.3672	2.3290	1.0820	1.0820	2.1458	2.1458
C2	1.5073		2.3290	1.3672	2.1458	2.1458	1.0820	1.0820
F3	1.3672	2.3290		3.5092	1.9971	1.9971	2.6093	2.6093
F4	2.3290	1.3672	3.5092		2.6093	2.6093	1.9971	1.9971
H5	1.0820	2.1458	1.9971	2.6093		1.7673	2.4810	3.0461
H6	1.0820	2.1458	1.9971	2.6093	1.7673		3.0461	2.4810
H7	2.1458	1.0820	2.6093	1.9971	2.4810	3.0461		1.7673
H8	2.1458	1.0820	2.6093	1.9971	3.0461	2.4810	1.7673

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

using model chemistry: CISD/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	108.136	C1	C2	H7	110.868
C1	C2	H8	110.868	C2	C1	F3	108.136
C2	C1	H5	110.868	C2	C1	H6	110.868
F3	C1	H5	108.696	F3	C1	H6	108.696
F4	C2	H7	108.696	F4	C2	H8	108.696
H5	C1	H6	109.513	H7	C2	H8	109.513

	hartrees
Energy at 0K	-277.782171
Energy at 298.15K
HF Energy	-277.031457
Nuclear repulsion energy	129.239338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	2974	14.11
2	A	3178	2929	35.35
3	A	1572	1449	0.64
4	A	1527	1407	14.16
5	A	1375	1267	4.40
6	A	1204	1110	88.05
7	A	1192	1099	16.28
8	A	926	853	23.25
9	A	338	312	0.39
10	A	157	145	4.03
11	B	3239	2985	31.97
12	B	3167	2919	9.24
13	B	1571	1448	8.73
14	B	1479	1363	8.77
15	B	1337	1232	8.76
16	B	1171	1079	59.65
17	B	960	885	42.42
18	B	526	485	18.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.261	0.702	0.507
C2	-0.261	-0.702	0.507
F3	-0.261	1.402	-0.542
F4	0.261	-1.402	-0.542
H5	-0.028	1.199	1.426
H6	1.340	0.706	0.413
H7	0.028	-1.199	1.426
H8	-1.340	-0.706	0.413

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4971	1.3653	2.3506	1.0840	1.0826	2.1239	2.1336
C2	1.4971		2.3506	1.3653	2.1239	2.1336	1.0840	1.0826
F3	1.3653	2.3506		2.8519	1.9923	1.9894	3.2743	2.5532
F4	2.3506	1.3653	2.8519		3.2743	2.5532	1.9923	1.9894
H5	1.0840	2.1239	1.9923	3.2743		1.7715	2.3987	2.5254
H6	1.0826	2.1336	1.9894	2.5532	1.7715		2.5254	3.0285
H7	2.1239	1.0840	3.2743	1.9923	2.3987	2.5254		1.7715
H8	2.1336	1.0826	2.5532	1.9894	2.5254	3.0285	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.330	C1	C2	H7	109.712
C1	C2	H8	110.572	C2	C1	F3	110.330
C2	C1	H5	109.712	C2	C1	H6	110.572
F3	C1	H5	108.316	F3	C1	H6	108.164
F4	C2	H7	108.316	F4	C2	H8	108.164
H5	C1	H6	109.701	H7	C2	H8	109.701

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

using model chemistry: CISD/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)