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	hartrees
Energy at 0K	-351.583114
Energy at 298.15K
HF Energy	-351.583114
Nuclear repulsion energy	164.406930

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	2382	0.00	636.26	0.23	0.37
2	Σ_g	1419	1410	0.00	49.27	0.44	0.62
3	Σ_g	553	550	0.00	15.70	0.17	0.28
4	Σ_u	2296	2282	361.55	0.00	0.00	0.00
5	Σ_u	1049	1042	344.13	0.00	0.00	0.00
6	Π_g	280	278	0.00	7.42	0.75	0.86
6	Π_g	280	278	0.00	7.42	0.75	0.86
7	Π_g	185i	184i	0.00	23.38	0.75	0.86
7	Π_g	185i	184i	0.00	23.38	0.75	0.86
8	Π_u	253	252	0.03	0.00	0.00	0.00
8	Π_u	253	252	0.03	0.00	0.00	0.00
9	Π_u	97	96	0.78	0.00	0.00	0.00
9	Π_u	97	96	0.78	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.684
C2	0.000	0.000	-0.684
C3	0.000	0.000	1.908
C4	0.000	0.000	-1.908
F5	0.000	0.000	3.198
F6	0.000	0.000	-3.198

	C1	C2	C3	C4	F5	F6
C1		1.3680	1.2238	2.5919	2.5138	3.8819
C2	1.3680		2.5919	1.2238	3.8819	2.5138
C3	1.2238	2.5919		3.8157	1.2900	5.1057
C4	2.5919	1.2238	3.8157		5.1057	1.2900
F5	2.5138	3.8819	1.2900	5.1057		6.3957
F6	3.8819	2.5138	5.1057	1.2900	6.3957

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/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	0.932
2	C	0.932
3	C	-0.506
4	C	-0.506
5	F	-0.426
6	F	-0.426

<r²>	252.391
(<r²>)^1/2	15.887

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)