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	hartrees
Energy at 0K	-153.542326
Energy at 298.15K	-153.541602
HF Energy	-153.542326
Nuclear repulsion energy	77.366259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3476	3356	0.00
2	Σ_g	2287	2208	0.00
3	Σ_g	918	886	0.00
4	Σ_u	3478	3358	198.36
5	Σ_u	2117	2044	3.74
6	Π_g	661	638	0.00
6	Π_g	661	638	0.00
7	Π_g	533	515	0.00
7	Π_g	533	515	0.00
8	Π_u	670	646	99.15
8	Π_u	670	646	99.15
9	Π_u	238	230	8.80
9	Π_u	238	230	8.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	0.000	-0.682
C3	0.000	0.000	1.888
C4	0.000	0.000	-1.888
H5	0.000	0.000	2.950
H6	0.000	0.000	-2.950

	C1	C2	C3	C4	H5	H6
C1		1.3637	1.2059	2.5696	2.2683	3.6320
C2	1.3637		2.5696	1.2059	3.6320	2.2683
C3	1.2059	2.5696		3.7755	1.0624	4.8378
C4	2.5696	1.2059	3.7755		4.8378	1.0624
H5	2.2683	3.6320	1.0624	4.8378		5.9002
H6	3.6320	2.2683	4.8378	1.0624	5.9002

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: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₂ (Diacetylene)