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	hartrees
Energy at 0K	-77.317585
Energy at 298.15K	-77.317777
HF Energy	-77.317585
Nuclear repulsion energy	24.461498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3532	3394	0.00
2	Σ_g	2022	1944	0.00
3	Σ_u	3428	3295	87.38
4	Π_g	682	656	0.00
4	Π_g	682	656	0.00
5	Π_u	783	752	141.46
5	Π_u	783	752	141.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
H3	0.000	0.000	1.679
H4	0.000	0.000	-1.679

	C1	C2	H3	H4
C1		1.2223	1.0681	2.2903
C2	1.2223		2.2903	1.0681
H3	1.0681	2.2903		3.3584
H4	2.2903	1.0681	3.3584

Number	Element	Mulliken
1	C	-0.276
2	C	-0.276
3	H	0.276
4	H	0.276

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: B3LYPultrafine/LANL2DZ

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>	17.134
(<r²>)^1/2	4.139

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: B3LYPultrafine/LANL2DZ

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)