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	hartrees
Energy at 0K	-77.322729
Energy at 298.15K	-77.322770
HF Energy	-77.322729
Nuclear repulsion energy	24.671858

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	3450	3437	0.00	60.89	0.27	0.43
2	Σ_g	2006	1998	0.00	57.94	0.22	0.36
3	Σ_u	3352	3339	78.24	0.00	0.00	0.00
4	Π_g	565	563	0.00	3.01	0.75	0.86
4	Π_g	565	563	0.00	3.01	0.75	0.86
5	Π_u	739	737	92.16	0.00	0.00	0.00
5	Π_u	739	737	92.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.604
C2	0.000	0.000	-0.604
H3	0.000	0.000	1.672
H4	0.000	0.000	-1.672

	C1	C2	H3	H4
C1		1.2074	1.0682	2.2756
C2	1.2074		2.2756	1.0682
H3	1.0682	2.2756		3.3437
H4	2.2756	1.0682	3.3437

Number	Element	Mulliken
1	C	-0.114
2	C	-0.114
3	H	0.114
4	H	0.114

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: BLYP/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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<r²>	17.051
(<r²>)^1/2	4.129

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)