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	hartrees
Energy at 0K	-351.677732
Energy at 298.15K
HF Energy	-351.677732
Nuclear repulsion energy	165.559665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2387	2360	0.00	633.43	0.22	0.37
2	Σ_g	1423	1407	0.00	51.33	0.45	0.62
3	Σ_g	556	550	0.00	14.47	0.15	0.26
4	Σ_u	2297	2272	383.93	0.00	0.00	0.00
5	Σ_u	1065	1053	351.01	0.00	0.00	0.00
6	Π_g	396	391	0.00	9.62	0.75	0.86
6	Π_g	396	391	0.00	9.62	0.75	0.86
7	Π_g	274	271	0.00	20.18	0.75	0.86
7	Π_g	274	271	0.00	20.18	0.75	0.86
8	Π_u	309	306	0.05	0.00	0.00	0.00
8	Π_u	309	306	0.05	0.00	0.00	0.00
9	Π_u	108	107	0.79	0.00	0.00	0.00
9	Π_u	108	107	0.79	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.893
C4	0.000	0.000	-1.893
F5	0.000	0.000	3.176
F6	0.000	0.000	-3.176

	C1	C2	C3	C4	F5	F6
C1		1.3618	1.2122	2.5740	2.4949	3.8567
C2	1.3618		2.5740	1.2122	3.8567	2.4949
C3	1.2122	2.5740		3.7862	1.2827	5.0689
C4	2.5740	1.2122	3.7862		5.0689	1.2827
F5	2.4949	3.8567	1.2827	5.0689		6.3516
F6	3.8567	2.4949	5.0689	1.2827	6.3516

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	180.000		C1	C3	F5	180.000
C2	C1	C3	180.000		C2	C4	F6	180.000

All results from a given calculation for C₄F₂ (difluorobutadiyne)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.580
2	C	0.580
3	C	-0.366
4	C	-0.366
5	F	-0.214
6	F	-0.214

<r²>	249.041
(<r²>)^1/2	15.781

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)