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	hartrees
Energy at 0K	-77.304208
Energy at 298.15K	-77.304181
HF Energy	-77.304208
Nuclear repulsion energy	24.488335

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	3432	0.00	63.91	0.27	0.42
2	Σ_g	2002	1991	0.00	91.96	0.12	0.21
3	Σ_u	3357	3339	83.64	0.00	0.00	0.00
4	Π_g	522	519	0.00	10.71	0.75	0.86
4	Π_g	522	519	0.00	10.71	0.75	0.86
5	Π_u	736	732	110.19	0.00	0.00	0.00
5	Π_u	736	732	110.19	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	1.682
H4	0.000	0.000	-1.682

	C1	C2	H3	H4
C1		1.2183	1.0724	2.2906
C2	1.2183		2.2906	1.0724
H3	1.0724	2.2906		3.3630
H4	2.2906	1.0724	3.3630

Number	Element	Mulliken
1	C	-0.162
2	C	-0.162
3	H	0.162
4	H	0.162

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: BLYP/6-31+G**

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>	17.436
(<r²>)^1/2	4.176

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)