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	hartrees
Energy at 0K	-153.382172
Energy at 298.15K	-153.380974
HF Energy	-153.183101
Nuclear repulsion energy	77.054033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3484	3484	0.00
2	Σ_g	2246	2246	0.00
3	Σ_g	909	909	0.00
4	Σ_u	3486	3486	147.37
5	Σ_u	2066	2066	0.18
6	Π_g	595	595	0.00
6	Π_g	595	595	0.00
7	Π_g	395	395	0.00
7	Π_g	395	395	0.00
8	Π_u	561	561	90.21
8	Π_u	561	561	90.21
9	Π_u	227	227	3.96
9	Π_u	227	227	3.96

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	1.896
C4	0.000	0.000	-1.896
H5	0.000	0.000	2.959
H6	0.000	0.000	-2.959

	C1	C2	C3	C4	H5	H6
C1		1.3671	1.2126	2.5797	2.2755	3.6426
C2	1.3671		2.5797	1.2126	3.6426	2.2755
C3	1.2126	2.5797		3.7923	1.0629	4.8552
C4	2.5797	1.2126	3.7923		4.8552	1.0629
H5	2.2755	3.6426	1.0629	4.8552		5.9181
H6	3.6426	2.2755	4.8552	1.0629	5.9181

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: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₂ (Diacetylene)