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	hartrees
Energy at 0K	-77.329185
Energy at 298.15K	-77.329399
HF Energy	-77.329185
Nuclear repulsion energy	24.892298

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	3527	3369	0.00	51.42	0.23	0.37
2	Σ_g	2093	1999	0.00	85.67	0.13	0.23
3	Σ_u	3423	3270	91.18	0.00	0.00	0.00
4	Π_g	696	665	0.00	5.16	0.75	0.86
4	Π_g	696	665	0.00	5.16	0.75	0.86
5	Π_u	782	747	105.48	0.00	0.00	0.00
5	Π_u	782	747	105.48	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.597
C2	0.000	0.000	-0.597
H3	0.000	0.000	1.661
H4	0.000	0.000	-1.661

	C1	C2	H3	H4
C1		1.1945	1.0633	2.2578
C2	1.1945		2.2578	1.0633
H3	1.0633	2.2578		3.3211
H4	2.2578	1.0633	3.3211

Number	Element	Mulliken
1	C	-0.234
2	C	-0.234
3	H	0.234
4	H	0.234

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: wB97X-D/Def2TZVPP

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>	16.886
(<r²>)^1/2	4.109

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)