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	hartrees
Energy at 0K	-351.674532
Energy at 298.15K
HF Energy	-351.674532
Nuclear repulsion energy	165.505677

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	2397	2370	0.00	589.25	0.27	0.42
2	Σ_g	1426	1409	0.00	42.94	0.38	0.55
3	Σ_g	557	550	0.00	12.64	0.21	0.35
4	Σ_u	2304	2277	380.21	0.00	0.00	0.00
5	Σ_u	1063	1051	355.93	0.00	0.00	0.00
6	Π_g	381	376	0.00	17.46	0.75	0.86
6	Π_g	381	376	0.00	17.46	0.75	0.86
7	Π_g	262	259	0.00	31.90	0.75	0.86
7	Π_g	262	259	0.00	31.90	0.75	0.86
8	Π_u	291	288	0.41	0.00	0.00	0.00
8	Π_u	291	288	0.41	0.00	0.00	0.00
9	Π_u	107	106	0.73	0.00	0.00	0.00
9	Π_u	107	106	0.73	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	0.000	-0.680
C3	0.000	0.000	1.894
C4	0.000	0.000	-1.894
F5	0.000	0.000	3.177
F6	0.000	0.000	-3.177

	C1	C2	C3	C4	F5	F6
C1		1.3607	1.2135	2.5742	2.4964	3.8571
C2	1.3607		2.5742	1.2135	3.8571	2.4964
C3	1.2135	2.5742		3.7876	1.2829	5.0705
C4	2.5742	1.2135	3.7876		5.0705	1.2829
F5	2.4964	3.8571	1.2829	5.0705		6.3535
F6	3.8571	2.4964	5.0705	1.2829	6.3535

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/TZVP

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	-0.066
2	C	-0.066
3	C	0.150
4	C	0.150
5	F	-0.084
6	F	-0.084

<r²>	249.236
(<r²>)^1/2	15.787

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)