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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	-277.950605
Energy at 298.15K	-277.945220
HF Energy	-276.914558
Nuclear repulsion energy	126.881333

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	3246	3246	0.00	194.80	0.10	0.18
2	A_g	1664	1664	0.00	18.46	0.75	0.85
3	A_g	1608	1608	0.00	2.81	0.45	0.62
4	A_g	1183	1183	0.00	11.49	0.75	0.86
5	A_g	1160	1160	0.00	8.04	0.22	0.36
6	A_g	495	495	0.00	2.67	0.48	0.65
7	A_u	3318	3318	87.61	0.00	0.00	0.00
8	A_u	1355	1355	7.19	0.00	0.00	0.00
9	A_u	871	871	0.51	0.00	0.00	0.00
10	A_u	143	143	16.68	0.00	0.00	0.00
11	B_g	3292	3292	0.00	125.56	0.75	0.86
12	B_g	1415	1415	0.00	18.19	0.75	0.86
13	B_g	1288	1288	0.00	4.14	0.75	0.86
14	B_u	3248	3248	72.86	0.00	0.00	0.00
15	B_u	1671	1671	2.99	0.00	0.00	0.00
16	B_u	1489	1489	23.81	0.00	0.00	0.00
17	B_u	1184	1184	266.09	0.00	0.00	0.00
18	B_u	304	304	23.83	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.629	0.000
C2	-0.422	-0.629	0.000
F3	-0.422	1.704	0.000
F4	0.422	-1.704	0.000
H5	1.047	0.676	0.885
H6	1.047	0.676	-0.885
H7	-1.047	-0.676	0.885
H8	-1.047	-0.676	-0.885

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5147	1.3666	2.3336	1.0844	1.0844	2.1548	2.1548
C2	1.5147		2.3336	1.3666	2.1548	2.1548	1.0844	1.0844
F3	1.3666	2.3336		3.5117	1.9992	1.9992	2.6155	2.6155
F4	2.3336	1.3666	3.5117		2.6155	2.6155	1.9992	1.9992
H5	1.0844	2.1548	1.9992	2.6155		1.7695	2.4925	3.0567
H6	1.0844	2.1548	1.9992	2.6155	1.7695		3.0567	2.4925
H7	2.1548	1.0844	2.6155	1.9992	2.4925	3.0567		1.7695
H8	2.1548	1.0844	2.6155	1.9992	3.0567	2.4925	1.7695

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

using model chemistry: CBS-Q

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	108.069	C1	C2	H7	110.915
C1	C2	H8	110.915	C2	C1	F3	108.069
C2	C1	H5	110.915	C2	C1	H6	110.915
F3	C1	H5	108.765	F3	C1	H6	108.765
F4	C2	H7	108.765	F4	C2	H8	108.765
H5	C1	H6	109.350	H7	C2	H8	109.350

	hartrees
Energy at 0K	-277.951786
Energy at 298.15K	-277.946493
HF Energy	-276.914080
Nuclear repulsion energy	129.092948

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	3287	3287	28.06	98.08	0.73	0.85
2	A	3240	3240	41.56	160.31	0.03	0.06
3	A	1645	1645	0.12	2.60	0.75	0.86
4	A	1597	1597	23.54	2.74	0.38	0.55
5	A	1423	1423	2.93	18.98	0.73	0.84
6	A	1239	1239	26.48	1.36	0.14	0.25
7	A	1221	1221	88.67	6.01	0.72	0.84
8	A	946	946	32.50	7.02	0.23	0.37
9	A	345	345	0.31	0.20	0.32	0.49
10	A	153	153	4.70	0.03	0.75	0.86
11	B	3301	3301	67.11	13.44	0.75	0.86
12	B	3225	3225	21.78	41.65	0.75	0.86
13	B	1642	1642	4.67	13.61	0.75	0.86
14	B	1549	1549	18.20	1.03	0.75	0.86
15	B	1382	1382	7.94	5.53	0.75	0.86
16	B	1199	1199	53.72	3.81	0.75	0.86
17	B	992	992	53.78	3.73	0.75	0.86
18	B	537	537	20.74	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.706	0.509
C2	-0.262	-0.706	0.509
F3	-0.262	1.399	-0.544
F4	0.262	-1.399	-0.544
H5	-0.026	1.211	1.426
H6	1.343	0.711	0.415
H7	0.026	-1.211	1.426
H8	-1.343	-0.711	0.415

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5064	1.3644	2.3538	1.0864	1.0848	2.1387	2.1430
C2	1.5064		2.3538	1.3644	2.1387	2.1430	1.0864	1.0848
F3	1.3644	2.3538		2.8472	1.9929	1.9918	3.2830	2.5579
F4	2.3538	1.3644	2.8472		3.2830	2.5579	1.9929	1.9918
H5	1.0864	2.1387	1.9929	3.2830		1.7736	2.4227	2.5397
H6	1.0848	2.1430	1.9918	2.5579	1.7736		2.5397	3.0388
H7	2.1387	1.0864	3.2830	1.9929	2.4227	2.5397		1.7736
H8	2.1430	1.0848	2.5579	1.9918	2.5397	3.0388	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.053	C1	C2	H7	110.091
C1	C2	H8	110.528	C2	C1	F3	110.053
C2	C1	H5	110.091	C2	C1	H6	110.528
F3	C1	H5	108.281	F3	C1	H6	108.287
F4	C2	H7	108.281	F4	C2	H8	108.287
H5	C1	H6	109.548	H7	C2	H8	109.548

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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