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	hartrees
Energy at 0K	-153.546820
Energy at 298.15K	-153.546087
HF Energy	-153.546820
Nuclear repulsion energy	77.443725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3465	3353	0.00
2	Σ_g	2279	2205	0.00
3	Σ_g	916	886	0.00
4	Σ_u	3467	3355	187.66
5	Σ_u	2111	2043	5.52
6	Π_g	660	639	0.00
7	Π_g	660	639	0.00
8	Π_g	528	511	0.00
9	Π_g	528	511	0.00
10	Π_u	666	644	83.08
11	Π_u	666	644	83.08
12	Π_u	237	229	9.02
13	Π_u	237	229	9.02

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	1.887
C4	0.000	0.000	-1.887
H5	0.000	0.000	2.948
H6	0.000	0.000	-2.948

	C1	C2	C3	C4	H5	H6
C1		1.3679	1.2029	2.5708	2.2643	3.6322
C2	1.3679		2.5708	1.2029	3.6322	2.2643
C3	1.2029	2.5708		3.7737	1.0614	4.8351
C4	2.5708	1.2029	3.7737		4.8351	1.0614
H5	2.2643	3.6322	1.0614	4.8351		5.8965
H6	3.6322	2.2643	4.8351	1.0614	5.8965

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: B3LYPultrafine/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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All results from a given calculation for C4H2 (Diacetylene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂ (Diacetylene)