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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	-277.768147
Energy at 298.15K
HF Energy	-277.036505
Nuclear repulsion energy	125.583351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3104	2966	0.00
2	A_g	1552	1483	0.00
3	A_g	1503	1436	0.00
4	A_g	1112	1062	0.00
5	A_g	1090	1041	0.00
6	A_g	465	444	0.00
7	A_u	3178	3036	51.20
8	A_u	1272	1216	5.16
9	A_u	837	800	0.47
10	A_u	122	117	15.27
11	B_g	3154	3013	0.00
12	B_g	1325	1265	0.00
13	B_g	1213	1159	0.00
14	B_u	3109	2970	56.26
15	B_u	1559	1489	2.56
16	B_u	1400	1338	17.67
17	B_u	1095	1046	207.09
18	B_u	289	276	22.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.726	0.000
F4	0.425	-1.726	0.000
H5	1.050	0.674	0.892
H6	1.050	0.674	-0.892
H7	-1.050	-0.674	0.892
H8	-1.050	-0.674	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5172	1.3889	2.3542	1.0904	1.0904	2.1607	2.1607
C2	1.5172		2.3542	1.3889	2.1607	2.1607	1.0904	1.0904
F3	1.3889	2.3542		3.5553	2.0202	2.0202	2.6354	2.6354
F4	2.3542	1.3889	3.5553		2.6354	2.6354	2.0202	2.0202
H5	1.0904	2.1607	2.0202	2.6354		1.7850	2.4954	3.0681
H6	1.0904	2.1607	2.0202	2.6354	1.7850		3.0681	2.4954
H7	2.1607	1.0904	2.6354	2.0202	2.4954	3.0681		1.7850
H8	2.1607	1.0904	2.6354	2.0202	3.0681	2.4954	1.7850

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

using model chemistry: QCISD/TZVP

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	108.129	C1	C2	H7	110.845
C1	C2	H8	110.845	C2	C1	F3	108.129
C2	C1	H5	110.845	C2	C1	H6	110.845
F3	C1	H5	108.541	F3	C1	H6	108.541
F4	C2	H7	108.541	F4	C2	H8	108.541
H5	C1	H6	109.862	H7	C2	H8	109.862

	hartrees
Energy at 0K	-277.768829
Energy at 298.15K
HF Energy	-277.036747
Nuclear repulsion energy	127.680556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3004	15.49
2	A	3094	2956	38.15
3	A	1528	1459	0.05
4	A	1489	1422	17.27
5	A	1333	1273	1.86
6	A	1161	1109	1.36
7	A	1145	1094	83.17
8	A	888	848	30.40
9	A	329	314	0.15
10	A	152	145	4.33
11	B	3157	3016	39.68
12	B	3084	2946	11.15
13	B	1526	1458	7.28
14	B	1445	1381	14.24
15	B	1295	1237	4.70
16	B	1117	1067	46.81
17	B	926	884	45.35
18	B	508	485	17.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.705	0.511
C2	-0.265	-0.705	0.511
F3	-0.265	1.426	-0.547
F4	0.265	-1.426	-0.547
H5	-0.024	1.200	1.441
H6	1.352	0.705	0.413
H7	0.024	-1.200	1.441
H8	-1.352	-0.705	0.413

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5060	1.3859	2.3789	1.0931	1.0913	2.1338	2.1476
C2	1.5060		2.3789	1.3859	2.1338	2.1476	1.0931	1.0913
F3	1.3859	2.3789		2.9011	2.0153	2.0145	3.3068	2.5777
F4	2.3789	1.3859	2.9011		3.3068	2.5777	2.0153	2.0145
H5	1.0931	2.1338	2.0153	3.3068		1.7879	2.4013	2.5397
H6	1.0913	2.1476	2.0145	2.5777	1.7879		2.5397	3.0497
H7	2.1338	1.0931	3.3068	2.0153	2.4013	2.5397		1.7879
H8	2.1476	1.0913	2.5777	2.0145	2.5397	3.0497	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.630	C1	C2	H7	109.337
C1	C2	H8	110.545	C2	C1	F3	110.630
C2	C1	H5	109.337	C2	C1	H6	110.545
F3	C1	H5	108.189	F3	C1	H6	108.237
F4	C2	H7	108.189	F4	C2	H8	108.237
H5	C1	H6	109.863	H7	C2	H8	109.863

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

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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