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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	-277.888690
Energy at 298.15K
HF Energy	-277.030447
Nuclear repulsion energy	126.355999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	3109	0.00
2	A_g	1550	1550	0.00
3	A_g	1487	1487	0.00
4	A_g	1133	1133	0.00
5	A_g	1111	1111	0.00
6	A_g	472	472	0.00
7	A_u	3183	3183	38.20
8	A_u	1272	1272	5.53
9	A_u	827	827	0.00
10	A_u	126	126	13.82
11	B_g	3159	3159	0.00
12	B_g	1325	1325	0.00
13	B_g	1208	1208	0.00
14	B_u	3114	3114	49.72
15	B_u	1558	1558	4.84
16	B_u	1390	1390	9.42
17	B_u	1135	1135	212.87
18	B_u	288	288	20.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.629	0.000
C2	-0.423	-0.629	0.000
F3	-0.423	1.713	0.000
F4	0.423	-1.713	0.000
H5	1.049	0.673	0.889
H6	1.049	0.673	-0.889
H7	-1.049	-0.673	0.889
H8	-1.049	-0.673	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5154	1.3750	2.3416	1.0886	1.0886	2.1568	2.1568
C2	1.5154		2.3416	1.3750	2.1568	2.1568	1.0886	1.0886
F3	1.3750	2.3416		3.5286	2.0098	2.0098	2.6220	2.6220
F4	2.3416	1.3750	3.5286		2.6220	2.6220	2.0098	2.0098
H5	1.0886	2.1568	2.0098	2.6220		1.7787	2.4927	3.0622
H6	1.0886	2.1568	2.0098	2.6220	1.7787		3.0622	2.4927
H7	2.1568	1.0886	2.6220	2.0098	2.4927	3.0622		1.7787
H8	2.1568	1.0886	2.6220	2.0098	3.0622	2.4927	1.7787

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

using model chemistry: MP3/6-311+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	108.123	C1	C2	H7	110.774
C1	C2	H8	110.774	C2	C1	F3	108.123
C2	C1	H5	110.774	C2	C1	H6	110.774
F3	C1	H5	108.777	F3	C1	H6	108.777
F4	C2	H7	108.777	F4	C2	H8	108.777
H5	C1	H6	109.559	H7	C2	H8	109.559

	hartrees
Energy at 0K	-277.889836
Energy at 298.15K
HF Energy	-277.031020
Nuclear repulsion energy	128.519162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3154	12.89
2	A	3104	3104	32.98
3	A	1525	1525	0.28
4	A	1477	1477	13.52
5	A	1337	1337	3.82
6	A	1174	1174	88.21
7	A	1157	1157	5.84
8	A	901	901	20.03
9	A	329	329	0.40
10	A	153	153	3.86
11	B	3166	3166	29.04
12	B	3094	3094	8.85
13	B	1524	1524	8.82
14	B	1435	1435	7.87
15	B	1300	1300	7.81
16	B	1143	1143	55.44
17	B	933	933	37.49
18	B	510	510	17.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.704	0.509
C2	-0.263	-0.704	0.509
F3	-0.263	1.410	-0.545
F4	0.263	-1.410	-0.545
H5	-0.024	1.203	1.435
H6	1.348	0.706	0.412
H7	0.024	-1.203	1.435
H8	-1.348	-0.706	0.412

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5042	1.3733	2.3628	1.0906	1.0892	2.1343	2.1437
C2	1.5042		2.3628	1.3733	2.1343	2.1437	1.0906	1.0892
F3	1.3733	2.3628		2.8695	2.0051	2.0022	3.2916	2.5630
F4	2.3628	1.3733	2.8695		3.2916	2.5630	2.0051	2.0022
H5	1.0906	2.1343	2.0051	3.2916		1.7828	2.4073	2.5389
H6	1.0892	2.1437	2.0022	2.5630	1.7828		2.5389	3.0435
H7	2.1343	1.0906	3.2916	2.0051	2.4073	2.5389		1.7828
H8	2.1437	1.0892	2.5630	2.0022	2.5389	3.0435	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.312	C1	C2	H7	109.650
C1	C2	H8	110.477	C2	C1	F3	110.312
C2	C1	H5	109.650	C2	C1	H6	110.477
F3	C1	H5	108.387	F3	C1	H6	108.236
F4	C2	H7	108.387	F4	C2	H8	108.236
H5	C1	H6	109.739	H7	C2	H8	109.739

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

using model chemistry: MP3/6-311+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)