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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	-278.023339
Energy at 298.15K
HF Energy	-277.029622
Nuclear repulsion energy	125.793436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3078	3078
2	A_g	1531	1531
3	A_g	1453	1453
4	A_g	1110	1110
5	A_g	1065	1065
6	A_g	461	461
7	A_u	3156	3156
8	A_u	1245	1245
9	A_u	818	818
10	A_u	121	121
11	B_g	3131	3131
12	B_g	1305	1305
13	B_g	1189	1189
14	B_u	3083	3083
15	B_u	1538	1538
16	B_u	1365	1365
17	B_u	1073	1073
18	B_u	279	279

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.625	0.000
C2	-0.426	-0.625	0.000
F3	-0.426	1.721	0.000
F4	0.426	-1.721	0.000
H5	1.051	0.672	0.892
H6	1.051	0.672	-0.892
H7	-1.051	-0.672	0.892
H8	-1.051	-0.672	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5127	1.3878	2.3464	1.0902	1.0902	2.1583	2.1583
C2	1.5127		2.3464	1.3878	2.1583	2.1583	1.0902	1.0902
F3	1.3878	2.3464		3.5462	2.0190	2.0190	2.6294	2.6294
F4	2.3464	1.3878	3.5462		2.6294	2.6294	2.0190	2.0190
H5	1.0902	2.1583	2.0190	2.6294		1.7842	2.4943	3.0667
H6	1.0902	2.1583	2.0190	2.6294	1.7842		3.0667	2.4943
H7	2.1583	1.0902	2.6294	2.0190	2.4943	3.0667		1.7842
H8	2.1583	1.0902	2.6294	2.0190	3.0667	2.4943	1.7842

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

using model chemistry: MP4=FULL/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	107.910	C1	C2	H7	110.981
C1	C2	H8	110.981	C2	C1	F3	107.910
C2	C1	H5	110.981	C2	C1	H6	110.981
F3	C1	H5	108.532	F3	C1	H6	108.532
F4	C2	H7	108.532	F4	C2	H8	108.532
H5	C1	H6	109.819	H7	C2	H8	109.819

	hartrees
Energy at 0K	-278.024600
Energy at 298.15K
HF Energy	-277.030226
Nuclear repulsion energy	128.011523

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.702	0.515
C2	-0.265	-0.702	0.515
F3	-0.265	1.413	-0.550
F4	0.265	-1.413	-0.550
H5	-0.026	1.206	1.440
H6	1.351	0.705	0.416
H7	0.026	-1.206	1.440
H8	-1.351	-0.705	0.416

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5013	1.3851	2.3685	1.0927	1.0910	2.1345	2.1450
C2	1.5013		2.3685	1.3851	2.1345	2.1450	1.0927	1.0910
F3	1.3851	2.3685		2.8755	2.0145	2.0110	3.3023	2.5690
F4	2.3685	1.3851	2.8755		3.3023	2.5690	2.0145	2.0110
H5	1.0927	2.1345	2.0145	3.3023		1.7880	2.4131	2.5410
H6	1.0910	2.1450	2.0110	2.5690	1.7880		2.5410	3.0479
H7	2.1345	1.0927	3.3023	2.0145	2.4131	2.5410		1.7880
H8	2.1450	1.0910	2.5690	2.0110	2.5410	3.0479	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.218	C1	C2	H7	109.735
C1	C2	H8	110.678	C2	C1	F3	110.218
C2	C1	H5	109.735	C2	C1	H6	110.678
F3	C1	H5	108.206	F3	C1	H6	108.027
F4	C2	H7	108.206	F4	C2	H8	108.027
H5	C1	H6	109.925	H7	C2	H8	109.925

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

using model chemistry: MP4=FULL/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)