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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	-278.108671
Energy at 298.15K
HF Energy	-277.876945
Nuclear repulsion energy	124.745003

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	3093	3093	0.00	248.09	0.05	0.10
2	A_g	1504	1504	0.00	6.73	0.75	0.85
3	A_g	1429	1429	0.00	2.63	0.49	0.66
4	A_g	1103	1103	0.00	6.90	0.37	0.54
5	A_g	1032	1032	0.00	11.64	0.36	0.52
6	A_g	452	452	0.00	2.79	0.33	0.49
7	A_u	3174	3174	36.61	0.00	0.00	0.00
8	A_u	1220	1220	4.07	0.00	0.00	0.00
9	A_u	812	812	0.01	0.00	0.00	0.00
10	A_u	116	116	13.95	0.00	0.00	0.00
11	B_g	3151	3151	0.00	104.89	0.75	0.86
12	B_g	1291	1291	0.00	6.51	0.75	0.86
13	B_g	1164	1164	0.00	1.46	0.75	0.86
14	B_u	3099	3099	51.83	0.00	0.00	0.00
15	B_u	1510	1510	3.87	0.00	0.74	0.85
16	B_u	1338	1338	5.71	0.00	0.00	0.00
17	B_u	1039	1039	218.94	0.00	0.00	0.00
18	B_u	280	280	20.53	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	1.736	0.000
F4	0.430	-1.736	0.000
H5	1.055	0.679	0.899
H6	1.055	0.679	-0.899
H7	-1.055	-0.679	0.899
H8	-1.055	-0.679	-0.899

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5171	1.4055	2.3614	1.0962	1.0962	2.1713	2.1713
C2	1.5171		2.3614	1.4055	2.1713	2.1713	1.0962	1.0962
F3	1.4055	2.3614		3.5779	2.0327	2.0327	2.6522	2.6522
F4	2.3614	1.4055	3.5779		2.6522	2.6522	2.0327	2.0327
H5	1.0962	2.1713	2.0327	2.6522		1.7977	2.5098	3.0871
H6	1.0962	2.1713	2.0327	2.6522	1.7977		3.0871	2.5098
H7	2.1713	1.0962	2.6522	2.0327	2.5098	3.0871		1.7977
H8	2.1713	1.0962	2.6522	2.0327	3.0871	2.5098	1.7977

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

using model chemistry: B2PLYP=FULLultrafine/daug-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	107.733	C1	C2	H7	111.351
C1	C2	H8	111.351	C2	C1	F3	107.733
C2	C1	H5	111.351	C2	C1	H6	111.351
F3	C1	H5	108.051	F3	C1	H6	108.051
F4	C2	H7	108.051	F4	C2	H8	108.051
H5	C1	H6	110.159	H7	C2	H8	110.159

	hartrees
Energy at 0K	-278.110039
Energy at 298.15K
HF Energy	-277.878059
Nuclear repulsion energy	126.825301

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	3141	3141	10.00	87.25	0.72	0.84
2	A	3083	3083	39.41	232.88	0.01	0.02
3	A	1475	1475	1.89	1.26	0.75	0.85
4	A	1426	1426	9.55	1.34	0.23	0.37
5	A	1294	1294	2.69	8.45	0.65	0.79
6	A	1128	1128	7.39	1.60	0.31	0.48
7	A	1102	1102	79.03	3.89	0.38	0.55
8	A	867	867	30.82	7.15	0.12	0.22
9	A	320	320	0.46	0.45	0.29	0.45
10	A	148	148	3.80	0.15	0.75	0.86
11	B	3152	3152	28.45	12.15	0.75	0.86
12	B	3073	3073	7.90	32.77	0.75	0.86
13	B	1472	1472	8.66	6.67	0.75	0.86
14	B	1382	1382	6.76	0.01	0.75	0.86
15	B	1248	1248	5.93	2.10	0.75	0.86
16	B	1065	1065	52.75	3.73	0.75	0.86
17	B	890	890	49.37	2.86	0.75	0.86
18	B	492	492	16.94	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.702	0.516
C2	-0.270	-0.702	0.516
F3	-0.270	1.436	-0.550
F4	0.270	-1.436	-0.550
H5	-0.017	1.209	1.448
H6	1.361	0.707	0.404
H7	0.017	-1.209	1.448
H8	-1.361	-0.707	0.404

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5047	1.4021	2.3893	1.0990	1.0969	2.1418	2.1579
C2	1.5047		2.3893	1.4021	2.1418	2.1579	1.0990	1.0969
F3	1.4021	2.3893		2.9217	2.0270	2.0251	3.3276	2.5868
F4	2.3893	1.4021	2.9217		3.3276	2.5868	2.0270	2.0251
H5	1.0990	2.1418	2.0270	3.3276		1.8002	2.4191	2.5628
H6	1.0969	2.1579	2.0251	2.5868	1.8002		2.5628	3.0668
H7	2.1418	1.0990	3.3276	2.0270	2.4191	2.5628		1.8002
H8	2.1579	1.0969	2.5868	2.0251	2.5628	3.0668	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.513	C1	C2	H7	109.712
C1	C2	H8	111.115	C2	C1	F3	110.513
C2	C1	H5	109.712	C2	C1	H6	111.115
F3	C1	H5	107.659	F3	C1	H6	107.633
F4	C2	H7	107.659	F4	C2	H8	107.633
H5	C1	H6	110.127	H7	C2	H8	110.127

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

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

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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