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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	-278.101022
Energy at 298.15K
HF Energy	-277.058110
Nuclear repulsion energy	126.315110

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	3121	2985	0.00	231.78	0.05	0.10
2	A_g	1543	1476	0.00	6.42	0.74	0.85
3	A_g	1467	1403	0.00	2.11	0.43	0.61
4	A_g	1125	1076	0.00	6.36	0.46	0.63
5	A_g	1087	1039	0.00	10.50	0.28	0.44
6	A_g	465	445	0.00	2.43	0.32	0.48
7	A_u	3205	3066	27.73	0.00	0.73	0.84
8	A_u	1252	1198	4.38	0.00	0.60	0.75
9	A_u	824	788	0.02	0.00	0.59	0.74
10	A_u	122	117	13.42	0.00	0.58	0.74
11	B_g	3181	3042	0.00	92.03	0.75	0.86
12	B_g	1323	1265	0.00	6.10	0.75	0.86
13	B_g	1192	1140	0.00	1.15	0.75	0.86
14	B_u	3128	2992	45.20	0.00	0.06	0.11
15	B_u	1551	1483	5.18	0.00	0.53	0.69
16	B_u	1375	1315	6.29	0.00	0.51	0.67
17	B_u	1097	1049	207.91	0.00	0.68	0.81
18	B_u	280	268	19.64	0.00	0.43	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.622	0.000
C2	-0.423	-0.622	0.000
F3	-0.423	1.716	0.000
F4	0.423	-1.716	0.000
H5	1.047	0.665	0.887
H6	1.047	0.665	-0.887
H7	-1.047	-0.665	0.887
H8	-1.047	-0.665	-0.887

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5048	1.3828	2.3376	1.0847	1.0847	2.1453	2.1453
C2	1.5048		2.3376	1.3828	2.1453	2.1453	1.0847	1.0847
F3	1.3828	2.3376		3.5340	2.0126	2.0126	2.6155	2.6155
F4	2.3376	1.3828	3.5340		2.6155	2.6155	2.0126	2.0126
H5	1.0847	2.1453	2.0126	2.6155		1.7735	2.4796	3.0486
H6	1.0847	2.1453	2.0126	2.6155	1.7735		3.0486	2.4796
H7	2.1453	1.0847	2.6155	2.0126	2.4796	3.0486		1.7735
H8	2.1453	1.0847	2.6155	2.0126	3.0486	2.4796	1.7735

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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	108.030	C1	C2	H7	110.840
C1	C2	H8	110.840	C2	C1	F3	108.030
C2	C1	H5	110.840	C2	C1	H6	110.840
F3	C1	H5	108.698	F3	C1	H6	108.698
F4	C2	H7	108.698	F4	C2	H8	108.698
H5	C1	H6	109.668	H7	C2	H8	109.668

	hartrees
Energy at 0K	-278.102505
Energy at 298.15K
HF Energy	-277.058662
Nuclear repulsion energy	128.443317

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	3173	3035	8.76	73.54	0.74	0.85
2	A	3112	2976	33.51	219.84	0.01	0.03
3	A	1514	1448	0.96	1.21	0.74	0.85
4	A	1459	1396	11.49	1.13	0.15	0.26
5	A	1326	1268	2.60	7.64	0.63	0.77
6	A	1152	1102	28.25	1.79	0.66	0.80
7	A	1144	1094	60.43	3.61	0.20	0.33
8	A	891	852	23.76	6.48	0.12	0.21
9	A	327	313	0.46	0.36	0.28	0.43
10	A	154	148	3.66	0.13	0.75	0.85
11	B	3185	3046	20.95	11.71	0.75	0.86
12	B	3106	2970	7.41	27.22	0.75	0.86
13	B	1513	1447	9.97	5.87	0.75	0.86
14	B	1417	1355	6.52	0.00	0.75	0.86
15	B	1281	1225	6.72	1.93	0.75	0.86
16	B	1111	1062	54.65	3.64	0.75	0.86
17	B	919	879	39.73	2.18	0.75	0.86
18	B	503	481	16.29	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.698	0.510
C2	-0.264	-0.698	0.510
F3	-0.264	1.414	-0.545
F4	0.264	-1.414	-0.545
H5	-0.019	1.194	1.435
H6	1.345	0.696	0.410
H7	0.019	-1.194	1.435
H8	-1.345	-0.696	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4927	1.3808	2.3615	1.0872	1.0856	2.1206	2.1315
C2	1.4927		2.3615	1.3808	2.1206	2.1315	1.0872	1.0856
F3	1.3808	2.3615		2.8778	2.0077	2.0044	3.2876	2.5563
F4	2.3615	1.3808	2.8778		3.2876	2.5563	2.0077	2.0044
H5	1.0872	2.1206	2.0077	3.2876		1.7777	2.3891	2.5268
H6	1.0856	2.1315	2.0044	2.5563	1.7777		2.5268	3.0290
H7	2.1206	1.0872	3.2876	2.0077	2.3891	2.5268		1.7777
H8	2.1315	1.0856	2.5563	2.0044	2.5268	3.0290	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.474	C1	C2	H7	109.563
C1	C2	H8	110.534	C2	C1	F3	110.474
C2	C1	H5	109.563	C2	C1	H6	110.534
F3	C1	H5	108.290	F3	C1	H6	108.130
F4	C2	H7	108.290	F4	C2	H8	108.130
H5	C1	H6	109.807	H7	C2	H8	109.807

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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