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	hartrees
Energy at 0K	-77.335989
Energy at 298.15K	-77.335987
HF Energy	-77.335989
Nuclear repulsion energy	24.522403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3466	3368	0.00
2	Σ_g	2029	1972	0.00
3	Σ_u	3347	3253	116.29
4	Π_g	535	520	0.00
4	Π_g	535	520	0.00
5	Π_u	727	707	95.56
5	Π_u	727	707	95.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
H3	0.000	0.000	1.683
H4	0.000	0.000	-1.683

	C1	C2	H3	H4
C1		1.2142	1.0758	2.2900
C2	1.2142		2.2900	1.0758
H3	1.0758	2.2900		3.3659
H4	2.2900	1.0758	3.3659

Number	Element	Mulliken
1	C	1.470
2	C	1.470
3	H	-1.470
4	H	-1.470

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: B3LYP/Sadlej_pVTZ

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>	17.322
(<r²>)^1/2	4.162

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: B3LYP/Sadlej_pVTZ

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)