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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	-277.739763
Energy at 298.15K
HF Energy	-277.036418
Nuclear repulsion energy	125.579113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3129	2966	0.00	218.09	0.08	0.14
2	A_g	1552	1471	0.00	12.72	0.75	0.86
3	A_g	1498	1420	0.00	2.97	0.57	0.73
4	A_g	1118	1059	0.00	7.90	0.52	0.68
5	A_g	1084	1027	0.00	9.21	0.45	0.62
6	A_g	464	440	0.00	3.23	0.45	0.62
7	A_u	3213	3045	42.58	0.00	0.60	0.75
8	A_u	1271	1204	4.63	0.00	0.58	0.73
9	A_u	842	798	0.26	0.00	0.75	0.86
10	A_u	124	118	15.21	0.00	0.48	0.65
11	B_g	3189	3023	0.00	107.18	0.75	0.86
12	B_g	1327	1258	0.00	15.25	0.75	0.86
13	B_g	1212	1149	0.00	3.63	0.75	0.86
14	B_u	3134	2971	52.33	0.00	0.12	0.22
15	B_u	1559	1478	2.89	0.00	0.00	0.00
16	B_u	1399	1326	14.99	0.00	0.00	0.00
17	B_u	1088	1031	204.41	0.00	0.27	0.43
18	B_u	286	271	22.14	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.626	0.000
C2	-0.425	-0.626	0.000
F3	-0.425	1.727	0.000
F4	0.425	-1.727	0.000
H5	1.049	0.670	0.891
H6	1.049	0.670	-0.891
H7	-1.049	-0.670	0.891
H8	-1.049	-0.670	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5133	1.3916	2.3531	1.0887	1.0887	2.1556	2.1556
C2	1.5133		2.3531	1.3916	2.1556	2.1556	1.0887	1.0887
F3	1.3916	2.3531		3.5577	2.0210	2.0210	2.6326	2.6326
F4	2.3531	1.3916	3.5577		2.6326	2.6326	2.0210	2.0210
H5	1.0887	2.1556	2.0210	2.6326		1.7827	2.4891	3.0616
H6	1.0887	2.1556	2.0210	2.6326	1.7827		3.0616	2.4891
H7	2.1556	1.0887	2.6326	2.0210	2.4891	3.0616		1.7827
H8	2.1556	1.0887	2.6326	2.0210	3.0616	2.4891	1.7827

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

using model chemistry: MP2/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	108.133	C1	C2	H7	110.824
C1	C2	H8	110.824	C2	C1	F3	108.133
C2	C1	H5	110.824	C2	C1	H6	110.824
F3	C1	H5	108.531	F3	C1	H6	108.531
F4	C2	H7	108.531	F4	C2	H8	108.531
H5	C1	H6	109.920	H7	C2	H8	109.920

	hartrees
Energy at 0K	-277.740707
Energy at 298.15K
HF Energy	-277.036648
Nuclear repulsion energy	127.650671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3178	3013	12.62	87.27	0.73	0.84
2	A	3117	2954	36.23	197.20	0.02	0.04
3	A	1525	1445	0.00	1.67	0.73	0.84
4	A	1484	1406	16.73	3.15	0.47	0.64
5	A	1334	1265	1.46	16.57	0.72	0.84
6	A	1160	1100	0.16	1.26	0.13	0.24
7	A	1141	1081	83.35	4.68	0.62	0.77
8	A	888	842	31.29	5.21	0.21	0.35
9	A	330	312	0.21	0.51	0.33	0.49
10	A	155	147	4.30	0.14	0.72	0.83
11	B	3190	3024	31.99	12.10	0.75	0.86
12	B	3109	2947	9.80	34.61	0.75	0.86
13	B	1522	1443	8.13	10.26	0.75	0.86
14	B	1441	1366	12.47	1.08	0.75	0.86
15	B	1294	1226	4.22	4.59	0.75	0.86
16	B	1110	1052	47.90	3.85	0.75	0.86
17	B	923	875	45.25	3.67	0.75	0.86
18	B	507	481	17.67	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.702	0.511
C2	-0.266	-0.702	0.511
F3	-0.266	1.429	-0.546
F4	0.266	-1.429	-0.546
H5	-0.022	1.196	1.441
H6	1.350	0.700	0.411
H7	0.022	-1.196	1.441
H8	-1.350	-0.700	0.411

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5010	1.3887	2.3789	1.0916	1.0895	2.1274	2.1418
C2	1.5010		2.3789	1.3887	2.1274	2.1418	1.0916	1.0895
F3	1.3887	2.3789		2.9069	2.0160	2.0148	3.3048	2.5743
F4	2.3789	1.3887	2.9069		3.3048	2.5743	2.0160	2.0148
H5	1.0916	2.1274	2.0160	3.3048		1.7859	2.3919	2.5340
H6	1.0895	2.1418	2.0148	2.5743	1.7859		2.5340	3.0424
H7	2.1274	1.0916	3.3048	2.0160	2.3919	2.5340		1.7859
H8	2.1418	1.0895	2.5743	2.0148	2.5340	3.0424	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.754	C1	C2	H7	109.269
C1	C2	H8	110.534	C2	C1	F3	110.754
C2	C1	H5	109.269	C2	C1	H6	110.534
F3	C1	H5	108.143	F3	C1	H6	108.173
F4	C2	H7	108.143	F4	C2	H8	108.173
H5	C1	H6	109.928	H7	C2	H8	109.928

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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