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	hartrees
Energy at 0K	-76.356119
Energy at 298.15K	-76.356277
HF Energy	-76.356119
Nuclear repulsion energy	24.684866

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	3748	3345	0.00	42.99	0.29	0.45
2	Σ_g	2235	1995	0.00	27.53	0.27	0.43
3	Σ_u	3601	3214	222.65	0.00	0.00	0.00
4	Π_g	730	652	0.00	0.02	0.75	0.86
4	Π_g	730	652	0.00	0.02	0.75	0.86
5	Π_u	838	748	35.11	0.00	0.00	0.00
5	Π_u	838	748	35.11	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	0.000	-0.600
H3	0.000	0.000	1.681
H4	0.000	0.000	-1.681

	C1	C2	H3	H4
C1		1.2005	1.0808	2.2813
C2	1.2005		2.2813	1.0808
H3	1.0808	2.2813		3.3621
H4	2.2813	1.0808	3.3621

Number	Element	Mulliken
1	C	-0.120
2	C	-0.120
3	H	0.120
4	H	0.120

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: B3LYP/STO-3G

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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<r²>	16.384
(<r²>)^1/2	4.048

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)