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	hartrees
Energy at 0K	-153.497213
Energy at 298.15K	-153.496295
HF Energy	-153.497213
Nuclear repulsion energy	76.983318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3393	3381	0.00
2	Σ_g	2194	2187	0.00
3	Σ_g	901	898	0.00
4	Σ_u	3395	3384	179.09
5	Σ_u	2037	2030	8.22
6	Π_g	604	602	0.00
6	Π_g	604	602	0.00
7	Π_g	503	502	0.00
7	Π_g	503	502	0.00
8	Π_u	605	603	82.34
8	Π_u	605	603	82.34
9	Π_u	230	229	7.81
9	Π_u	230	229	7.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.897
C4	0.000	0.000	-1.897
H5	0.000	0.000	2.964
H6	0.000	0.000	-2.964

	C1	C2	C3	C4	H5	H6
C1		1.3627	1.2160	2.5786	2.2826	3.6453
C2	1.3627		2.5786	1.2160	3.6453	2.2826
C3	1.2160	2.5786		3.7946	1.0666	4.8612
C4	2.5786	1.2160	3.7946		4.8612	1.0666
H5	2.2826	3.6453	1.0666	4.8612		5.9278
H6	3.6453	2.2826	4.8612	1.0666	5.9278

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	180.000		C1	C3	H5	180.000
C2	C1	C3	180.000		C2	C4	H6	180.000

All results from a given calculation for C₄H₂ (Diacetylene)

using model chemistry: BLYP/aug-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	0.718
2	C	0.718
3	C	-1.024
4	C	-1.024
5	H	0.306
6	H	0.306

<r²>	79.373
(<r²>)^1/2	8.909

All results from a given calculation for C4H2 (Diacetylene)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂ (Diacetylene)