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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	-277.646072
Energy at 298.15K
HF Energy	-276.939067
Nuclear repulsion energy	125.132024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3074	2948
2	A_g	1513	1451
3	A_g	1463	1403
4	A_g	1111	1066
5	A_g	1081	1037
6	A_g	460	441
7	A_u	3148	3019
8	A_u	1233	1183
9	A_u	811	778
10	A_u	126	121
11	B_g	3124	2996
12	B_g	1294	1241
13	B_g	1180	1132
14	B_u	3076	2950
15	B_u	1522	1459
16	B_u	1355	1299
17	B_u	1097	1052
18	B_u	272	261

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.631	0.000
C2	-0.426	-0.631	0.000
F3	-0.426	1.729	0.000
F4	0.426	-1.729	0.000
H5	1.065	0.665	0.900
H6	1.065	0.665	-0.900
H7	-1.065	-0.665	0.900
H8	-1.065	-0.665	-0.900

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5224	1.3898	2.3604	1.1050	1.1050	2.1713	2.1713
C2	1.5224		2.3604	1.3898	2.1713	2.1713	1.1050	1.1050
F3	1.3898	2.3604		3.5621	2.0412	2.0412	2.6371	2.6371
F4	2.3604	1.3898	3.5621		2.6371	2.6371	2.0412	2.0412
H5	1.1050	2.1713	2.0412	2.6371		1.8008	2.5120	3.0908
H6	1.1050	2.1713	2.0412	2.6371	1.8008		3.0908	2.5120
H7	2.1713	1.1050	2.6371	2.0412	2.5120	3.0908		1.8008
H8	2.1713	1.1050	2.6371	2.0412	3.0908	2.5120	1.8008

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

using model chemistry: QCISD(T)=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	108.210	C1	C2	H7	110.452
C1	C2	H8	110.452	C2	C1	F3	108.210
C2	C1	H5	110.452	C2	C1	H6	110.452
F3	C1	H5	109.279	F3	C1	H6	109.279
F4	C2	H7	109.279	F4	C2	H8	109.279
H5	C1	H6	109.145	H7	C2	H8	109.145

	hartrees
Energy at 0K	-277.646332
Energy at 298.15K
HF Energy	-276.938691
Nuclear repulsion energy	127.270732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3118	2990
2	A	3065	2939
3	A	1491	1430
4	A	1455	1396
5	A	1304	1250
6	A	1145	1098
7	A	1135	1088
8	A	883	847
9	A	321	308
10	A	149	143
11	B	3130	3002
12	B	3052	2927
13	B	1488	1427
14	B	1406	1348
15	B	1263	1211
16	B	1105	1059
17	B	910	873
18	B	492	472

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.708	0.514
C2	-0.266	-0.708	0.514
F3	-0.266	1.422	-0.551
F4	0.266	-1.422	-0.551
H5	-0.021	1.209	1.458
H6	1.367	0.700	0.421
H7	0.021	-1.209	1.458
H8	-1.367	-0.700	0.421

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5128	1.3877	2.3816	1.1072	1.1056	2.1517	2.1581
C2	1.5128		2.3816	1.3877	2.1517	2.1581	1.1072	1.1056
F3	1.3877	2.3816		2.8936	2.0354	2.0333	3.3235	2.5811
F4	2.3816	1.3877	2.8936		3.3235	2.5811	2.0354	2.0333
H5	1.1072	2.1517	2.0354	3.3235		1.8061	2.4192	2.5560
H6	1.1056	2.1581	2.0333	2.5811	1.8061		2.5560	3.0720
H7	2.1517	1.1072	3.3235	2.0354	2.4192	2.5560		1.8061
H8	2.1581	1.1056	2.5811	2.0333	2.5560	3.0720	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.320	C1	C2	H7	109.451
C1	C2	H8	110.052	C2	C1	F3	110.320
C2	C1	H5	109.451	C2	C1	H6	110.052
F3	C1	H5	108.823	F3	C1	H6	108.749
F4	C2	H7	108.823	F4	C2	H8	108.749
H5	C1	H6	109.421	H7	C2	H8	109.421

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

using model chemistry: QCISD(T)=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)