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	hartrees
Energy at 0K	-77.361356
Energy at 298.15K	-77.361488
HF Energy	-77.361356
Nuclear repulsion energy	24.797440

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	3517	3389	0.00	55.91	0.22	0.37
2	Σ_g	2063	1989	0.00	76.10	0.16	0.27
3	Σ_u	3417	3293	89.37	0.00	0.00	0.00
4	Π_g	616	594	0.00	7.02	0.75	0.86
4	Π_g	616	594	0.00	7.02	0.75	0.86
5	Π_u	776	748	110.65	0.00	0.00	0.00
5	Π_u	776	748	110.65	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	0.000	-0.600
H3	0.000	0.000	1.664
H4	0.000	0.000	-1.664

	C1	C2	H3	H4
C1		1.2007	1.0640	2.2647
C2	1.2007		2.2647	1.0640
H3	1.0640	2.2647		3.3287
H4	2.2647	1.0640	3.3287

Number	Element	Mulliken
1	C	-0.156
2	C	-0.156
3	H	0.156
4	H	0.156

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: TPSSh/TZVP

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>	16.959
(<r²>)^1/2	4.118

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)