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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	-277.906699
Energy at 298.15K
HF Energy	-277.049626
Nuclear repulsion energy	126.196140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3101	3101	0.00
2	A_g	1543	1543	0.00
3	A_g	1490	1490	0.00
4	A_g	1132	1132	0.00
5	A_g	1108	1108	0.00
6	A_g	470	470	0.00
7	A_u	3172	3172	43.47
8	A_u	1269	1269	5.35
9	A_u	823	823	0.06
10	A_u	123	123	13.43
11	B_g	3148	3148	0.00
12	B_g	1329	1329	0.00
13	B_g	1204	1204	0.00
14	B_u	3106	3106	51.52
15	B_u	1553	1553	3.59
16	B_u	1392	1392	11.65
17	B_u	1132	1132	207.59
18	B_u	287	287	19.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.628	0.000
C2	-0.423	-0.628	0.000
F3	-0.423	1.717	0.000
F4	0.423	-1.717	0.000
H5	1.050	0.671	0.889
H6	1.050	0.671	-0.889
H7	-1.050	-0.671	0.889
H8	-1.050	-0.671	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5143	1.3783	2.3448	1.0883	1.0883	2.1555	2.1555
C2	1.5143		2.3448	1.3783	2.1555	2.1555	1.0883	1.0883
F3	1.3783	2.3448		3.5358	2.0125	2.0125	2.6240	2.6240
F4	2.3448	1.3783	3.5358		2.6240	2.6240	2.0125	2.0125
H5	1.0883	2.1555	2.0125	2.6240		1.7771	2.4920	3.0608
H6	1.0883	2.1555	2.0125	2.6240	1.7771		3.0608	2.4920
H7	2.1555	1.0883	2.6240	2.0125	2.4920	3.0608		1.7771
H8	2.1555	1.0883	2.6240	2.0125	3.0608	2.4920	1.7771

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

using model chemistry: CCD/Def2TZVPP

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	108.221	C1	C2	H7	110.769
C1	C2	H8	110.769	C2	C1	F3	108.221
C2	C1	H5	110.769	C2	C1	H6	110.769
F3	C1	H5	108.782	F3	C1	H6	108.782
F4	C2	H7	108.782	F4	C2	H8	108.782
H5	C1	H6	109.462	H7	C2	H8	109.462

	hartrees
Energy at 0K	-277.907741
Energy at 298.15K
HF Energy	-277.050110
Nuclear repulsion energy	128.298156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3144	14.19
2	A	3095	3095	33.38
3	A	1521	1521	0.11
4	A	1481	1481	14.61
5	A	1336	1336	2.96
6	A	1172	1172	87.76
7	A	1155	1155	2.29
8	A	897	897	22.02
9	A	328	328	0.28
10	A	153	153	3.82
11	B	3156	3156	32.87
12	B	3086	3086	9.55
13	B	1519	1519	7.39
14	B	1439	1439	10.29
15	B	1297	1297	7.18
16	B	1141	1141	53.19
17	B	933	933	37.49
18	B	507	507	16.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.704	0.508
C2	-0.264	-0.704	0.508
F3	-0.264	1.417	-0.544
F4	0.264	-1.417	-0.544
H5	-0.020	1.200	1.437
H6	1.348	0.703	0.410
H7	0.020	-1.200	1.437
H8	-1.348	-0.703	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5032	1.3767	2.3675	1.0904	1.0889	2.1323	2.1423
C2	1.5032		2.3675	1.3767	2.1323	2.1423	1.0904	1.0889
F3	1.3767	2.3675		2.8829	2.0074	2.0051	3.2946	2.5656
F4	2.3675	1.3767	2.8829		3.2946	2.5656	2.0074	2.0051
H5	1.0904	2.1323	2.0074	3.2946		1.7812	2.4009	2.5382
H6	1.0889	2.1423	2.0051	2.5656	1.7812		2.5382	3.0417
H7	2.1323	1.0904	3.2946	2.0074	2.4009	2.5382		1.7812
H8	2.1423	1.0889	2.5656	2.0051	2.5382	3.0417	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.510	C1	C2	H7	109.570
C1	C2	H8	110.458	C2	C1	F3	110.510
C2	C1	H5	109.570	C2	C1	H6	110.458
F3	C1	H5	108.360	F3	C1	H6	108.260
F4	C2	H7	108.360	F4	C2	H8	108.260
H5	C1	H6	109.643	H7	C2	H8	109.643

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

using model chemistry: CCD/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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