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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	-277.934950
Energy at 298.15K
HF Energy	-277.034811
Nuclear repulsion energy	126.450120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3127	2969	0.00
2	A_g	1553	1474	0.00
3	A_g	1484	1409	0.00
4	A_g	1132	1075	0.00
5	A_g	1104	1048	0.00
6	A_g	470	446	0.00
7	A_u	3193	3031	40.10
8	A_u	1270	1206	4.18
9	A_u	829	787	0.03
10	A_u	136	129	12.77
11	B_g	3167	3007	0.00
12	B_g	1333	1266	0.00
13	B_g	1203	1142	0.00
14	B_u	3134	2975	50.85
15	B_u	1563	1484	3.26
16	B_u	1389	1319	8.25
17	B_u	1118	1061	189.55
18	B_u	281	267	18.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.623	0.000
C2	-0.422	-0.623	0.000
F3	-0.422	1.715	0.000
F4	0.422	-1.715	0.000
H5	1.046	0.659	0.885
H6	1.046	0.659	-0.885
H7	-1.046	-0.659	0.885
H8	-1.046	-0.659	-0.885

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5042	1.3802	2.3371	1.0839	1.0839	2.1407	2.1407
C2	1.5042		2.3371	1.3802	2.1407	2.1407	1.0839	1.0839
F3	1.3802	2.3371		3.5316	2.0131	2.0131	2.6095	2.6095
F4	2.3371	1.3802	3.5316		2.6095	2.6095	2.0131	2.0131
H5	1.0839	2.1407	2.0131	2.6095		1.7707	2.4733	3.0418
H6	1.0839	2.1407	2.0131	2.6095	1.7707		3.0418	2.4733
H7	2.1407	1.0839	2.6095	2.0131	2.4733	3.0418		1.7707
H8	2.1407	1.0839	2.6095	2.0131	3.0418	2.4733	1.7707

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

using model chemistry: MP2=FULL/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	108.168	C1	C2	H7	110.566
C1	C2	H8	110.566	C2	C1	F3	108.168
C2	C1	H5	110.566	C2	C1	H6	110.566
F3	C1	H5	108.977	F3	C1	H6	108.977
F4	C2	H7	108.977	F4	C2	H8	108.977
H5	C1	H6	109.544	H7	C2	H8	109.544

	hartrees
Energy at 0K	-277.936187
Energy at 298.15K
HF Energy	-277.035154
Nuclear repulsion energy	128.637451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3001	11.77
2	A	3119	2961	36.42
3	A	1528	1451	0.23
4	A	1474	1399	13.87
5	A	1339	1271	1.78
6	A	1165	1106	58.19
7	A	1159	1100	25.26
8	A	902	856	23.70
9	A	330	313	0.34
10	A	161	153	3.39
11	B	3174	3014	31.31
12	B	3110	2953	8.14
13	B	1526	1449	7.87
14	B	1434	1362	7.48
15	B	1296	1230	6.19
16	B	1126	1069	46.45
17	B	928	881	36.43
18	B	508	483	15.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.261	0.699	0.512
C2	-0.261	-0.699	0.512
F3	-0.261	1.408	-0.548
F4	0.261	-1.408	-0.548
H5	-0.029	1.193	1.435
H6	1.342	0.696	0.424
H7	0.029	-1.193	1.435
H8	-1.342	-0.696	0.424

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4925	1.3785	2.3586	1.0864	1.0846	2.1181	2.1274
C2	1.4925		2.3586	1.3785	2.1181	2.1274	1.0864	1.0846
F3	1.3785	2.3586		2.8637	2.0082	2.0056	3.2839	2.5573
F4	2.3586	1.3785	2.8637		3.2839	2.5573	2.0082	2.0056
H5	1.0864	2.1181	2.0082	3.2839		1.7750	2.3876	2.5135
H6	1.0846	2.1274	2.0056	2.5573	1.7750		2.5135	3.0242
H7	2.1181	1.0864	3.2839	2.0082	2.3876	2.5135		1.7750
H8	2.1274	1.0846	2.5573	2.0056	2.5135	3.0242	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.418	C1	C2	H7	109.433
C1	C2	H8	110.282	C2	C1	F3	110.418
C2	C1	H5	109.433	C2	C1	H6	110.282
F3	C1	H5	108.543	F3	C1	H6	108.440
F4	C2	H7	108.543	F4	C2	H8	108.440
H5	C1	H6	109.695	H7	C2	H8	109.695

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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