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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	-278.106739
Energy at 298.15K
HF Energy	-277.875888
Nuclear repulsion energy	124.707287

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	3096	2980	0.00	243.41	0.05	0.10
2	A_g	1507	1450	0.00	6.65	0.75	0.86
3	A_g	1432	1378	0.00	2.79	0.48	0.65
4	A_g	1105	1063	0.00	6.94	0.38	0.55
5	A_g	1031	992	0.00	11.59	0.38	0.55
6	A_g	452	435	0.00	2.65	0.35	0.51
7	A_u	3176	3056	36.29	0.00	0.00	0.00
8	A_u	1219	1173	4.08	0.00	0.00	0.00
9	A_u	814	783	0.01	0.00	0.00	0.00
10	A_u	117	113	14.02	0.00	0.00	0.00
11	B_g	3153	3034	0.00	105.08	0.75	0.86
12	B_g	1291	1242	0.00	6.25	0.75	0.86
13	B_g	1165	1121	0.00	1.50	0.75	0.86
14	B_u	3101	2984	51.32	0.00	0.05	0.10
15	B_u	1510	1454	3.69	0.00	0.00	0.00
16	B_u	1341	1290	5.62	0.00	0.00	0.00
17	B_u	1039	1000	217.87	0.00	0.00	0.00
18	B_u	281	270	20.84	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.430	0.625	0.000
C2	-0.430	-0.625	0.000
F3	-0.430	1.737	0.000
F4	0.430	-1.737	0.000
H5	1.056	0.679	0.899
H6	1.056	0.679	-0.899
H7	-1.056	-0.679	0.899
H8	-1.056	-0.679	-0.899

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5171	1.4062	2.3613	1.0968	1.0968	2.1719	2.1719
C2	1.5171		2.3613	1.4062	2.1719	2.1719	1.0968	1.0968
F3	1.4062	2.3613		3.5785	2.0339	2.0339	2.6524	2.6524
F4	2.3613	1.4062	3.5785		2.6524	2.6524	2.0339	2.0339
H5	1.0968	2.1719	2.0339	2.6524		1.7984	2.5109	3.0885
H6	1.0968	2.1719	2.0339	2.6524	1.7984		3.0885	2.5109
H7	2.1719	1.0968	2.6524	2.0339	2.5109	3.0885		1.7984
H8	2.1719	1.0968	2.6524	2.0339	3.0885	2.5109	1.7984

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	107.694	C1	C2	H7	111.370
C1	C2	H8	111.370	C2	C1	F3	107.694
C2	C1	H5	111.370	C2	C1	H6	111.370
F3	C1	H5	108.061	F3	C1	H6	108.061
F4	C2	H7	108.061	F4	C2	H8	108.061
H5	C1	H6	110.139	H7	C2	H8	110.139

	hartrees
Energy at 0K	-278.108078
Energy at 298.15K
HF Energy	-277.876976
Nuclear repulsion energy	126.808575

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	3143	3025	9.48	87.09	0.72	0.84
2	A	3085	2969	38.94	227.69	0.01	0.02
3	A	1477	1422	1.94	1.21	0.75	0.86
4	A	1427	1373	9.31	1.42	0.21	0.35
5	A	1293	1244	2.73	8.32	0.65	0.79
6	A	1129	1086	6.56	1.56	0.30	0.46
7	A	1102	1060	79.75	3.84	0.43	0.60
8	A	868	836	31.34	6.85	0.13	0.22
9	A	321	309	0.48	0.39	0.31	0.48
10	A	148	143	3.80	0.16	0.75	0.86
11	B	3154	3035	28.00	12.23	0.75	0.86
12	B	3075	2959	7.94	32.96	0.75	0.86
13	B	1473	1418	8.51	6.68	0.75	0.86
14	B	1384	1332	6.44	0.00	0.75	0.86
15	B	1247	1200	6.03	2.11	0.75	0.86
16	B	1065	1025	52.12	3.89	0.75	0.86
17	B	890	857	49.07	3.06	0.75	0.86
18	B	492	474	17.16	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.702	0.517
C2	-0.270	-0.702	0.517
F3	-0.270	1.434	-0.551
F4	0.270	-1.434	-0.551
H5	-0.017	1.211	1.449
H6	1.362	0.706	0.404
H7	0.017	-1.211	1.449
H8	-1.362	-0.706	0.404

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5047	1.4029	2.3887	1.0996	1.0975	2.1432	2.1582
C2	1.5047		2.3887	1.4029	2.1432	2.1582	1.0996	1.0975
F3	1.4029	2.3887		2.9190	2.0279	2.0260	3.3287	2.5856
F4	2.3887	1.4029	2.9190		3.3287	2.5856	2.0279	2.0260
H5	1.0996	2.1432	2.0279	3.3287		1.8017	2.4227	2.5642
H6	1.0975	2.1582	2.0260	2.5856	1.8017		2.5642	3.0675
H7	2.1432	1.0996	3.3287	2.0279	2.4227	2.5642		1.8017
H8	2.1582	1.0975	2.5856	2.0260	2.5642	3.0675	1.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.430	C1	C2	H7	109.786
C1	C2	H8	111.104	C2	C1	F3	110.430
C2	C1	H5	109.786	C2	C1	H6	111.104
F3	C1	H5	107.646	F3	C1	H6	107.612
F4	C2	H7	107.646	F4	C2	H8	107.612
H5	C1	H6	110.180	H7	C2	H8	110.180

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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