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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	-277.631085
Energy at 298.15K
HF Energy	-276.939498
Nuclear repulsion energy	125.389102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	3096	0.00
2	A_g	1526	1526	0.00
3	A_g	1479	1479	0.00
4	A_g	1126	1126	0.00
5	A_g	1098	1098	0.00
6	A_g	466	466	0.00
7	A_u	3168	3168	67.04
8	A_u	1246	1246	4.71
9	A_u	820	820	0.25
10	A_u	130	130	13.09
11	B_g	3144	3144	0.00
12	B_g	1305	1305	0.00
13	B_g	1191	1191	0.00
14	B_u	3097	3097	62.95
15	B_u	1534	1534	1.83
16	B_u	1368	1368	20.35
17	B_u	1116	1116	191.19
18	B_u	278	278	18.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.630	0.000
C2	-0.425	-0.630	0.000
F3	-0.425	1.726	0.000
F4	0.425	-1.726	0.000
H5	1.063	0.665	0.899
H6	1.063	0.665	-0.899
H7	-1.063	-0.665	0.899
H8	-1.063	-0.665	-0.899

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5202	1.3860	2.3565	1.1032	1.1032	2.1681	2.1681
C2	1.5202		2.3565	1.3860	2.1681	2.1681	1.1032	1.1032
F3	1.3860	2.3565		3.5549	2.0362	2.0362	2.6334	2.6334
F4	2.3565	1.3860	3.5549		2.6334	2.6334	2.0362	2.0362
H5	1.1032	2.1681	2.0362	2.6334		1.7975	2.5087	3.0862
H6	1.1032	2.1681	2.0362	2.6334	1.7975		3.0862	2.5087
H7	2.1681	1.1032	2.6334	2.0362	2.5087	3.0862		1.7975
H8	2.1681	1.1032	2.6334	2.0362	3.0862	2.5087	1.7975

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

using model chemistry: CCSD=FULL/cc-pVDZ

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	108.274	C1	C2	H7	110.468
C1	C2	H8	110.468	C2	C1	F3	108.274
C2	C1	H5	110.468	C2	C1	H6	110.468
F3	C1	H5	109.249	F3	C1	H6	109.249
F4	C2	H7	109.249	F4	C2	H8	109.249
H5	C1	H6	109.109	H7	C2	H8	109.109

	hartrees
Energy at 0K	-277.631276
Energy at 298.15K
HF Energy	-276.939119
Nuclear repulsion energy	127.523802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3139	22.12
2	A	3088	3088	37.87
3	A	1503	1503	0.58
4	A	1472	1472	20.76
5	A	1316	1316	1.96
6	A	1161	1161	75.50
7	A	1146	1146	2.17
8	A	894	894	28.51
9	A	324	324	0.20
10	A	149	149	3.62
11	B	3151	3151	50.71
12	B	3075	3075	17.35
13	B	1500	1500	5.68
14	B	1420	1420	15.34
15	B	1276	1276	6.64
16	B	1122	1122	43.32
17	B	921	921	37.92
18	B	498	498	16.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.707	0.512
C2	-0.265	-0.707	0.512
F3	-0.265	1.420	-0.550
F4	0.265	-1.420	-0.550
H5	-0.020	1.209	1.455
H6	1.365	0.700	0.419
H7	0.020	-1.209	1.455
H8	-1.365	-0.700	0.419

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5105	1.3843	2.3773	1.1052	1.1038	2.1492	2.1554
C2	1.5105		2.3773	1.3843	2.1492	2.1554	1.1052	1.1038
F3	1.3843	2.3773		2.8885	2.0302	2.0283	3.3178	2.5771
F4	2.3773	1.3843	2.8885		3.3178	2.5771	2.0302	2.0283
H5	1.1052	2.1492	2.0302	3.3178		1.8028	2.4179	2.5540
H6	1.1038	2.1554	2.0283	2.5771	1.8028		2.5540	3.0678
H7	2.1492	1.1052	3.3178	2.0302	2.4179	2.5540		1.8028
H8	2.1554	1.1038	2.5771	2.0283	2.5540	3.0678	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.336	C1	C2	H7	109.529
C1	C2	H8	110.093	C2	C1	F3	110.336
C2	C1	H5	109.529	C2	C1	H6	110.093
F3	C1	H5	108.763	F3	C1	H6	108.693
F4	C2	H7	108.763	F4	C2	H8	108.693
H5	C1	H6	109.400	H7	C2	H8	109.400

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

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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