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	hartrees
Energy at 0K	-77.256548
Energy at 298.15K	-77.256537
HF Energy	-77.164042
Nuclear repulsion energy	24.519941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	3528	3528	0.00	62.29	0.25	0.40
2	Σ_g	2015	2015	0.00	111.08	0.06	0.11
3	Σ_u	3427	3427	96.31	0.00	0.00	0.00
4	Π_g	527	527	0.00	2.67	0.75	0.86
4	Π_g	527	527	0.00	2.67	0.75	0.86
5	Π_u	732	732	96.48	0.00	0.00	0.00
5	Π_u	732	732	96.48	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
H3	0.000	0.000	1.678
H4	0.000	0.000	-1.678

	C1	C2	H3	H4
C1		1.2173	1.0698	2.2871
C2	1.2173		2.2871	1.0698
H3	1.0698	2.2871		3.3569
H4	2.2871	1.0698	3.3569

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: B2PLYP=FULL/daug-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 C2H2 (Acetylene)

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)