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	hartrees
Energy at 0K	-349.907696
Energy at 298.15K
HF Energy	-349.907696
Nuclear repulsion energy	165.280911

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	2557	2441	0.00	423.90	0.34	0.51
2	Σ_g	1485	1417	0.00	36.96	0.33	0.50
3	Σ_g	577	550	0.00	8.78	0.27	0.43
4	Σ_u	2440	2330	213.81	0.00	0.00	0.00
5	Σ_u	1125	1074	202.27	0.00	0.00	0.00
6	Π_g	564	538	0.00	55.24	0.75	0.86
6	Π_g	564	538	0.00	55.24	0.75	0.86
7	Π_g	339	324	0.00	1.72	0.75	0.86
7	Π_g	339	324	0.00	1.72	0.75	0.86
8	Π_u	461	440	2.67	0.00	0.00	0.00
8	Π_u	461	440	2.67	0.00	0.00	0.00
9	Π_u	97	92	0.31	0.00	0.00	0.00
9	Π_u	97	92	0.31	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.678
C2	0.000	0.000	-0.678
C3	0.000	0.000	1.879
C4	0.000	0.000	-1.879
F5	0.000	0.000	3.182
F6	0.000	0.000	-3.182

	C1	C2	C3	C4	F5	F6
C1		1.3552	1.2013	2.5565	2.5040	3.8592
C2	1.3552		2.5565	1.2013	3.8592	2.5040
C3	1.2013	2.5565		3.7579	1.3027	5.0605
C4	2.5565	1.2013	3.7579		5.0605	1.3027
F5	2.5040	3.8592	1.3027	5.0605		6.3632
F6	3.8592	2.5040	5.0605	1.3027	6.3632

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: mPW1PW91/3-21G

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	0.327
2	C	0.327
3	C	-0.066
4	C	-0.066
5	F	-0.261
6	F	-0.261

<r²>	249.111
(<r²>)^1/2	15.783

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)