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	hartrees
Energy at 0K	-76.867237
Energy at 298.15K	-76.867559
HF Energy	-76.867237
Nuclear repulsion energy	24.782659

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	3579	3431	0.00	56.81	0.18	0.31
2	Σ_g	2122	2034	0.00	43.67	0.30	0.46
3	Σ_u	3467	3324	89.51	0.00	0.00	0.00
4	Π_g	796	763	0.00	2.40	0.75	0.86
4	Π_g	796	763	0.00	2.40	0.75	0.86
5	Π_u	829	795	104.59	0.00	0.00	0.00
5	Π_u	829	795	104.59	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	0.000	-0.601
H3	0.000	0.000	1.664
H4	0.000	0.000	-1.664

	C1	C2	H3	H4
C1		1.2025	1.0624	2.2649
C2	1.2025		2.2649	1.0624
H3	1.0624	2.2649		3.3273
H4	2.2649	1.0624	3.3273

Number	Element	Mulliken
1	C	-0.270
2	C	-0.270
3	H	0.270
4	H	0.270

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: M06-2X/3-21G

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>	16.884
(<r²>)^1/2	4.109

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)