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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	-277.795692
Energy at 298.15K
HF Energy	-277.050140
Nuclear repulsion energy	127.040956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3192	0.00
2	A_g	1593	1593	0.00
3	A_g	1540	1540	0.00
4	A_g	1168	1168	0.00
5	A_g	1141	1141	0.00
6	A_g	485	485	0.00
7	A_u	3264	3264	45.63
8	A_u	1309	1309	6.35
9	A_u	848	848	0.06
10	A_u	130	130	14.19
11	B_g	3238	3238	0.00
12	B_g	1371	1371	0.00
13	B_g	1242	1242	0.00
14	B_u	3197	3197	54.23
15	B_u	1602	1602	4.10
16	B_u	1437	1437	12.78
17	B_u	1167	1167	233.95
18	B_u	297	297	20.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.625	0.000
C2	-0.420	-0.625	0.000
F3	-0.420	1.705	0.000
F4	0.420	-1.705	0.000
H5	1.043	0.669	0.882
H6	1.043	0.669	-0.882
H7	-1.043	-0.669	0.882
H8	-1.043	-0.669	-0.882

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5065	1.3680	2.3306	1.0807	1.0807	2.1434	2.1434
C2	1.5065		2.3306	1.3680	2.1434	2.1434	1.0807	1.0807
F3	1.3680	2.3306		3.5123	1.9976	1.9976	2.6087	2.6087
F4	2.3306	1.3680	3.5123		2.6087	2.6087	1.9976	1.9976
H5	1.0807	2.1434	1.9976	2.6087		1.7641	2.4785	3.0422
H6	1.0807	2.1434	1.9976	2.6087	1.7641		3.0422	2.4785
H7	2.1434	1.0807	2.6087	1.9976	2.4785	3.0422		1.7641
H8	2.1434	1.0807	2.6087	1.9976	3.0422	2.4785	1.7641

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

using model chemistry: CID/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	108.250	C1	C2	H7	110.808
C1	C2	H8	110.808	C2	C1	F3	108.250
C2	C1	H5	110.808	C2	C1	H6	110.808
F3	C1	H5	108.760	F3	C1	H6	108.760
F4	C2	H7	108.760	F4	C2	H8	108.760
H5	C1	H6	109.399	H7	C2	H8	109.399

	hartrees
Energy at 0K	-277.796616
Energy at 298.15K
HF Energy	-277.050621
Nuclear repulsion energy	129.147651

Atom	x (Å)	y (Å)	z (Å)
C1	0.261	0.701	0.505
C2	-0.261	-0.701	0.505
F3	-0.261	1.407	-0.541
F4	0.261	-1.407	-0.541
H5	-0.023	1.195	1.426
H6	1.339	0.703	0.410
H7	0.023	-1.195	1.426
H8	-1.339	-0.703	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4962	1.3663	2.3536	1.0826	1.0813	2.1207	2.1310
C2	1.4962		2.3536	1.3663	2.1207	2.1310	1.0826	1.0813
F3	1.3663	2.3536		2.8630	1.9925	1.9902	3.2740	2.5534
F4	2.3536	1.3663	2.8630		3.2740	2.5534	1.9925	1.9902
H5	1.0826	2.1207	1.9925	3.2740		1.7681	2.3896	2.5229
H6	1.0813	2.1310	1.9902	2.5534	1.7681		2.5229	3.0242
H7	2.1207	1.0826	3.2740	1.9925	2.3896	2.5229		1.7681
H8	2.1310	1.0813	2.5534	1.9902	2.5229	3.0242	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.530	C1	C2	H7	109.601
C1	C2	H8	110.499	C2	C1	F3	110.530
C2	C1	H5	109.601	C2	C1	H6	110.499
F3	C1	H5	108.347	F3	C1	H6	108.234
F4	C2	H7	108.347	F4	C2	H8	108.234
H5	C1	H6	109.587	H7	C2	H8	109.587

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

using model chemistry: CID/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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