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	hartrees
Energy at 0K	-152.981988
Energy at 298.15K	-152.980720
HF Energy	-152.528342
Nuclear repulsion energy	77.277419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3556	3304	0.00
2	Σ_g	2392	2222	0.00
3	Σ_g	917	852	0.00
4	Σ_u	3555	3303	145.94
5	Σ_u	2184	2029	0.01
6	Π_g	646	600	0.00
6	Π_g	646	600	0.00
7	Π_g	289	269	0.00
7	Π_g	289	269	0.00
8	Π_u	630	585	90.13
8	Π_u	630	585	90.13
9	Π_u	235	218	5.52
9	Π_u	235	218	5.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.691
C2	0.000	0.000	-0.691
C3	0.000	0.000	1.891
C4	0.000	0.000	-1.891
H5	0.000	0.000	2.951
H6	0.000	0.000	-2.951

	C1	C2	C3	C4	H5	H6
C1		1.3827	1.1994	2.5822	2.2601	3.6428
C2	1.3827		2.5822	1.1994	3.6428	2.2601
C3	1.1994	2.5822		3.7816	1.0606	4.8422
C4	2.5822	1.1994	3.7816		4.8422	1.0606
H5	2.2601	3.6428	1.0606	4.8422		5.9029
H6	3.6428	2.2601	4.8422	1.0606	5.9029

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: CID/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: CID/6-311G*

States and conformations

All results from a given calculation for C₄H₂ (Diacetylene)