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	hartrees
Energy at 0K	-77.348098
Energy at 298.15K	-77.348132
HF Energy	-77.348098
Nuclear repulsion energy	24.776823

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	3516	3387	0.00	56.45	0.28	0.43
2	Σ_g	2055	1979	0.00	60.71	0.22	0.36
3	Σ_u	3414	3289	63.66	0.00	0.00	0.00
4	Π_g	547	527	0.00	4.65	0.75	0.86
4	Π_g	547	527	0.00	4.65	0.75	0.86
5	Π_u	768	740	100.87	0.00	0.00	0.00
5	Π_u	768	740	100.87	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	1.666
H4	0.000	0.000	-1.666

	C1	C2	H3	H4
C1		1.2017	1.0649	2.2666
C2	1.2017		2.2666	1.0649
H3	1.0649	2.2666		3.3314
H4	2.2666	1.0649	3.3314

Number	Element	Mulliken
1	C	-0.226
2	C	-0.226
3	H	0.226
4	H	0.226

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: TPSSh/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>	16.875
(<r²>)^1/2	4.108

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)