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	hartrees
Energy at 0K	-351.632087
Energy at 298.15K
HF Energy	-351.342940
Nuclear repulsion energy	164.834031

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	2446	2343	0.00	502.41	0.31	0.47
2	Σ_g	1439	1378	0.00	42.70	0.29	0.45
3	Σ_g	560	536	0.00	7.05	0.27	0.43
4	Σ_u	2343	2244	359.63	0.00	0.00	0.00
5	Σ_u	1079	1033	310.13	0.00	0.00	0.00
6	Π_g	447	428	0.00	28.81	0.75	0.86
6	Π_g	447	428	0.00	28.81	0.75	0.86
7	Π_g	306	293	0.00	13.09	0.75	0.86
7	Π_g	306	293	0.00	13.09	0.75	0.86
8	Π_u	356	341	1.52	0.00	0.00	0.00
8	Π_u	356	341	1.52	0.00	0.00	0.00
9	Π_u	112	107	0.47	0.00	0.00	0.00
9	Π_u	112	107	0.47	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.689
C2	0.000	0.000	-0.689
C3	0.000	0.000	1.905
C4	0.000	0.000	-1.905
F5	0.000	0.000	3.190
F6	0.000	0.000	-3.190

	C1	C2	C3	C4	F5	F6
C1		1.3771	1.2164	2.5935	2.5016	3.8786
C2	1.3771		2.5935	1.2164	3.8786	2.5016
C3	1.2164	2.5935		3.8099	1.2851	5.0951
C4	2.5935	1.2164	3.8099		5.0951	1.2851
F5	2.5016	3.8786	1.2851	5.0951		6.3802
F6	3.8786	2.5016	5.0951	1.2851	6.3802

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: B2PLYP/cc-pVDZ

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	0.395
2	C	0.395
3	C	-0.364
4	C	-0.364
5	F	-0.031
6	F	-0.031

<r²>	251.141
(<r²>)^1/2	15.847

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)