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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	-277.982230
Energy at 298.15K
HF Energy	-277.030621
Nuclear repulsion energy	126.604521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	3119	0.00
2	A_g	1554	1554	0.00
3	A_g	1492	1492	0.00
4	A_g	1140	1140	0.00
5	A_g	1117	1117	0.00
6	A_g	475	475	0.00
7	A_u	3193	3193	37.64
8	A_u	1277	1277	5.51
9	A_u	830	830	0.00
10	A_u	128	128	13.77
11	B_g	3168	3168	0.00
12	B_g	1330	1330	0.00
13	B_g	1212	1212	0.00
14	B_u	3124	3124	49.53
15	B_u	1562	1562	5.21
16	B_u	1394	1394	8.98
17	B_u	1140	1140	212.01
18	B_u	289	289	20.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.627	0.000
C2	-0.422	-0.627	0.000
F3	-0.422	1.710	0.000
F4	0.422	-1.710	0.000
H5	1.048	0.670	0.888
H6	1.048	0.670	-0.888
H7	-1.048	-0.670	0.888
H8	-1.048	-0.670	-0.888

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5113	1.3723	2.3369	1.0872	1.0872	2.1519	2.1519
C2	1.5113		2.3369	1.3723	2.1519	2.1519	1.0872	1.0872
F3	1.3723	2.3369		3.5220	2.0068	2.0068	2.6164	2.6164
F4	2.3369	1.3723	3.5220		2.6164	2.6164	2.0068	2.0068
H5	1.0872	2.1519	2.0068	2.6164		1.7754	2.4878	3.0563
H6	1.0872	2.1519	2.0068	2.6164	1.7754		3.0563	2.4878
H7	2.1519	1.0872	2.6164	2.0068	2.4878	3.0563		1.7754
H8	2.1519	1.0872	2.6164	2.0068	3.0563	2.4878	1.7754

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

using model chemistry: MP3=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	108.179	C1	C2	H7	110.755
C1	C2	H8	110.755	C2	C1	F3	108.179
C2	C1	H5	110.755	C2	C1	H6	110.755
F3	C1	H5	108.813	F3	C1	H6	108.813
F4	C2	H7	108.813	F4	C2	H8	108.813
H5	C1	H6	109.472	H7	C2	H8	109.472

	hartrees
Energy at 0K	-277.983427
Energy at 298.15K
HF Energy	-277.031187
Nuclear repulsion energy	128.780740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3164	13.09
2	A	3114	3114	32.31
3	A	1528	1528	0.30
4	A	1482	1482	13.79
5	A	1342	1342	3.83
6	A	1180	1180	90.66
7	A	1162	1162	3.04
8	A	906	906	20.25
9	A	331	331	0.42
10	A	154	154	3.83
11	B	3176	3176	28.49
12	B	3105	3105	8.86
13	B	1528	1528	9.31
14	B	1438	1438	7.45
15	B	1305	1305	7.83
16	B	1148	1148	55.55
17	B	936	936	36.86
18	B	513	513	17.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.703	0.508
C2	-0.262	-0.703	0.508
F3	-0.262	1.407	-0.544
F4	0.262	-1.407	-0.544
H5	-0.025	1.201	1.433
H6	1.346	0.704	0.413
H7	0.025	-1.201	1.433
H8	-1.346	-0.704	0.413

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5001	1.3707	2.3575	1.0891	1.0878	2.1298	2.1388
C2	1.5001		2.3575	1.3707	2.1298	2.1388	1.0891	1.0878
F3	1.3707	2.3575		2.8621	2.0023	1.9992	3.2853	2.5586
F4	2.3575	1.3707	2.8621		3.2853	2.5586	2.0023	1.9992
H5	1.0891	2.1298	2.0023	3.2853		1.7795	2.4025	2.5329
H6	1.0878	2.1388	1.9992	2.5586	1.7795		2.5329	3.0380
H7	2.1298	1.0891	3.2853	2.0023	2.4025	2.5329		1.7795
H8	2.1388	1.0878	2.5586	1.9992	2.5329	3.0380	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.326	C1	C2	H7	109.661
C1	C2	H8	110.457	C2	C1	F3	110.326
C2	C1	H5	109.661	C2	C1	H6	110.457
F3	C1	H5	108.433	F3	C1	H6	108.265
F4	C2	H7	108.433	F4	C2	H8	108.265
H5	C1	H6	109.658	H7	C2	H8	109.658

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

using model chemistry: MP3=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)