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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	-278.163764
Energy at 298.15K
HF Energy	-277.915349
Nuclear repulsion energy	125.566296

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	3086	3086	0.00	217.69	0.08	0.15
2	A_g	1535	1535	0.00	16.12	0.74	0.85
3	A_g	1480	1480	0.00	3.02	0.37	0.54
4	A_g	1104	1104	0.00	7.43	0.44	0.61
5	A_g	1072	1072	0.00	8.26	0.59	0.74
6	A_g	462	462	0.00	3.08	0.50	0.66
7	A_u	3160	3160	59.09	0.00	0.00	0.00
8	A_u	1251	1251	4.32	0.00	0.00	0.00
9	A_u	835	835	0.12	0.00	0.00	0.00
10	A_u	128	128	13.84	0.00	0.00	0.00
11	B_g	3135	3135	0.00	126.10	0.75	0.86
12	B_g	1316	1316	0.00	13.72	0.75	0.86
13	B_g	1195	1195	0.00	4.27	0.75	0.86
14	B_u	3091	3091	61.38	0.00	0.00	0.00
15	B_u	1543	1543	2.17	0.00	0.00	0.00
16	B_u	1385	1385	12.51	0.00	0.00	0.00
17	B_u	1080	1080	198.97	0.00	0.00	0.00
18	B_u	281	281	20.47	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.626	0.000
C2	-0.426	-0.626	0.000
F3	-0.426	1.726	0.000
F4	0.426	-1.726	0.000
H5	1.052	0.667	0.892
H6	1.052	0.667	-0.892
H7	-1.052	-0.667	0.892
H8	-1.052	-0.667	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5147	1.3906	2.3527	1.0908	1.0908	2.1570	2.1570
C2	1.5147		2.3527	1.3906	2.1570	2.1570	1.0908	1.0908
F3	1.3906	2.3527		3.5558	2.0250	2.0250	2.6300	2.6300
F4	2.3527	1.3906	3.5558		2.6300	2.6300	2.0250	2.0250
H5	1.0908	2.1570	2.0250	2.6300		1.7840	2.4917	3.0645
H6	1.0908	2.1570	2.0250	2.6300	1.7840		3.0645	2.4917
H7	2.1570	1.0908	2.6300	2.0250	2.4917	3.0645		1.7840
H8	2.1570	1.0908	2.6300	2.0250	3.0645	2.4917	1.7840

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

using model chemistry: B2PLYP=FULL/6-311G**

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	108.076	C1	C2	H7	110.712
C1	C2	H8	110.712	C2	C1	F3	108.076
C2	C1	H5	110.712	C2	C1	H6	110.712
F3	C1	H5	108.781	F3	C1	H6	108.781
F4	C2	H7	108.781	F4	C2	H8	108.781
H5	C1	H6	109.719	H7	C2	H8	109.719

	hartrees
Energy at 0K	-278.164241
Energy at 298.15K
HF Energy	-277.915593
Nuclear repulsion energy	127.689787

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	3127	3127	18.12	100.19	0.73	0.85
2	A	3076	3076	38.61	189.64	0.02	0.04
3	A	1510	1510	0.02	1.59	0.73	0.85
4	A	1465	1465	15.85	3.69	0.36	0.53
5	A	1320	1320	1.80	16.82	0.72	0.84
6	A	1146	1146	0.08	0.93	0.09	0.17
7	A	1125	1125	82.89	4.22	0.74	0.85
8	A	884	884	29.48	4.99	0.24	0.39
9	A	328	328	0.30	0.43	0.41	0.58
10	A	153	153	3.79	0.08	0.75	0.86
11	B	3140	3140	44.18	13.21	0.75	0.86
12	B	3065	3065	13.59	39.31	0.75	0.86
13	B	1507	1507	8.23	12.25	0.75	0.86
14	B	1427	1427	9.58	0.86	0.75	0.86
15	B	1279	1279	5.34	4.84	0.75	0.86
16	B	1098	1098	43.29	3.48	0.75	0.86
17	B	915	915	45.49	3.54	0.75	0.86
18	B	500	500	17.40	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.703	0.512
C2	-0.267	-0.703	0.512
F3	-0.267	1.424	-0.547
F4	0.267	-1.424	-0.547
H5	-0.012	1.203	1.443
H6	1.354	0.694	0.407
H7	0.012	-1.203	1.443
H8	-1.354	-0.694	0.407

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5032	1.3883	2.3754	1.0935	1.0916	2.1362	2.1423
C2	1.5032		2.3754	1.3883	2.1362	2.1423	1.0935	1.0916
F3	1.3883	2.3754		2.8972	2.0186	2.0174	3.3074	2.5645
F4	2.3754	1.3883	2.8972		3.3074	2.5645	2.0186	2.0174
H5	1.0935	2.1362	2.0186	3.3074		1.7885	2.4062	2.5441
H6	1.0916	2.1423	2.0174	2.5645	1.7885		2.5441	3.0428
H7	2.1362	1.0935	3.3074	2.0186	2.4062	2.5441		1.7885
H8	2.1423	1.0916	2.5645	2.0174	2.5441	3.0428	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.405	C1	C2	H7	109.687
C1	C2	H8	110.296	C2	C1	F3	110.405
C2	C1	H5	109.687	C2	C1	H6	110.296
F3	C1	H5	108.260	F3	C1	H6	108.285
F4	C2	H7	108.260	F4	C2	H8	108.285
H5	C1	H6	109.869	H7	C2	H8	109.869

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

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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