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	hartrees
Energy at 0K	-349.999480
Energy at 298.15K
HF Energy	-349.999480
Nuclear repulsion energy	164.910576

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	2526	2437	0.00	420.62	0.34	0.51
2	Σ_g	1463	1412	0.00	37.72	0.33	0.50
3	Σ_g	570	550	0.00	9.08	0.27	0.43
4	Σ_u	2416	2332	204.14	0.00	0.00	0.00
5	Σ_u	1108	1069	196.93	0.00	0.00	0.00
6	Π_g	540	521	0.00	52.48	0.75	0.86
6	Π_g	540	521	0.00	52.48	0.75	0.86
7	Π_g	333	321	0.00	2.78	0.75	0.86
7	Π_g	333	321	0.00	2.78	0.75	0.86
8	Π_u	438	423	1.42	0.00	0.00	0.00
8	Π_u	438	423	1.42	0.00	0.00	0.00
9	Π_u	98	94	0.26	0.00	0.00	0.00
9	Π_u	98	94	0.26	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	1.881
C4	0.000	0.000	-1.881
F5	0.000	0.000	3.189
F6	0.000	0.000	-3.189

	C1	C2	C3	C4	F5	F6
C1		1.3567	1.2030	2.5597	2.5105	3.8671
C2	1.3567		2.5597	1.2030	3.8671	2.5105
C3	1.2030	2.5597		3.7627	1.3074	5.0701
C4	2.5597	1.2030	3.7627		5.0701	1.3074
F5	2.5105	3.8671	1.3074	5.0701		6.3776
F6	3.8671	2.5105	5.0701	1.3074	6.3776

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: B3LYPultrafine/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	0.362
2	C	0.362
3	C	-0.115
4	C	-0.115
5	F	-0.247
6	F	-0.247

<r²>	249.992
(<r²>)^1/2	15.811

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)