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	hartrees
Energy at 0K	-351.946000
Energy at 298.15K
HF Energy	-351.946000
Nuclear repulsion energy	165.327760

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	2472	2399	0.00	666.04	0.23	0.37
2	Σ_g	1430	1388	0.00	49.45	0.44	0.61
3	Σ_g	560	544	0.00	11.03	0.15	0.25
4	Σ_u	2368	2298	375.78	0.00	0.00	0.00
5	Σ_u	1071	1039	347.78	0.00	0.00	0.00
6	Π_g	294	286	0.00	9.38	0.75	0.86
6	Π_g	294	286	0.00	9.38	0.75	0.86
7	Π_g	62i	60i	0.00	21.79	0.75	0.86
7	Π_g	62i	60i	0.00	21.79	0.75	0.86
8	Π_u	316	307	0.35	0.00	0.00	0.00
8	Π_u	316	307	0.35	0.00	0.00	0.00
9	Π_u	99	96	0.51	0.00	0.00	0.00
9	Π_u	99	96	0.51	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.687
C2	0.000	0.000	-0.687
C3	0.000	0.000	1.897
C4	0.000	0.000	-1.897
F5	0.000	0.000	3.181
F6	0.000	0.000	-3.181

	C1	C2	C3	C4	F5	F6
C1		1.3731	1.2101	2.5831	2.4941	3.8672
C2	1.3731		2.5831	1.2101	3.8672	2.4941
C3	1.2101	2.5831		3.7932	1.2841	5.0773
C4	2.5831	1.2101	3.7932		5.0773	1.2841
F5	2.4941	3.8672	1.2841	5.0773		6.3613
F6	3.8672	2.4941	5.0773	1.2841	6.3613

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/aug-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	1.057
2	C	1.057
3	C	-0.620
4	C	-0.620
5	F	-0.437
6	F	-0.437

<r²>	250.196
(<r²>)^1/2	15.818

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)