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	hartrees
Energy at 0K	-351.945015
Energy at 298.15K
HF Energy	-351.945015
Nuclear repulsion energy	167.087463

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	2503	2401	0.00	602.32	0.26	0.42
2	Σ_g	1468	1408	0.00	44.49	0.36	0.53
3	Σ_g	571	548	0.00	7.79	0.21	0.34
4	Σ_u	2403	2305	420.84	0.00	0.00	0.00
5	Σ_u	1115	1070	345.38	0.00	0.00	0.00
6	Π_g	457	439	0.00	23.84	0.75	0.86
6	Π_g	457	439	0.00	23.84	0.75	0.86
7	Π_g	322	309	0.00	9.71	0.75	0.86
7	Π_g	322	309	0.00	9.71	0.75	0.86
8	Π_u	392	376	1.38	0.00	0.00	0.00
8	Π_u	392	376	1.38	0.00	0.00	0.00
9	Π_u	112	108	0.70	0.00	0.00	0.00
9	Π_u	112	108	0.70	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	0.000	-0.682
C3	0.000	0.000	1.879
C4	0.000	0.000	-1.879
F5	0.000	0.000	3.147
F6	0.000	0.000	-3.147

	C1	C2	C3	C4	F5	F6
C1		1.3647	1.1965	2.5612	2.4651	3.8298
C2	1.3647		2.5612	1.1965	3.8298	2.4651
C3	1.1965	2.5612		3.7576	1.2686	5.0262
C4	2.5612	1.1965	3.7576		5.0262	1.2686
F5	2.4651	3.8298	1.2686	5.0262		6.2948
F6	3.8298	2.4651	5.0262	1.2686	6.2948

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/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	-0.039
2	C	-0.039
3	C	0.115
4	C	0.115
5	F	-0.075
6	F	-0.075

<r²>	244.927
(<r²>)^1/2	15.650

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)