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	hartrees
Energy at 0K	-153.017551
Energy at 298.15K	-153.016740
HF Energy	-152.506355
Nuclear repulsion energy	76.149760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3512	3329	0.00
2	Σ_g	2325	2204	0.00
3	Σ_g	904	857	0.00
4	Σ_u	3512	3329	168.09
5	Σ_u	2140	2028	0.09
6	Π_g	651	618	0.00
6	Π_g	651	618	0.00
7	Π_g	505	479	0.00
7	Π_g	505	479	0.00
8	Π_u	651	617	79.64
8	Π_u	651	617	79.64
9	Π_u	233	221	5.54
9	Π_u	233	221	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.698
C2	0.000	0.000	-0.698
C3	0.000	0.000	1.919
C4	0.000	0.000	-1.919
H5	0.000	0.000	2.994
H6	0.000	0.000	-2.994

	C1	C2	C3	C4	H5	H6
C1		1.3957	1.2210	2.6167	2.2963	3.6920
C2	1.3957		2.6167	1.2210	3.6920	2.2963
C3	1.2210	2.6167		3.8377	1.0752	4.9130
C4	2.6167	1.2210	3.8377		4.9130	1.0752
H5	2.2963	3.6920	1.0752	4.9130		5.9882
H6	3.6920	2.2963	4.9130	1.0752	5.9882

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: MP3/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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All results from a given calculation for C4H2 (Diacetylene)

using model chemistry: MP3/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂ (Diacetylene)