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	hartrees
Energy at 0K	-77.328015
Energy at 298.15K	-77.328223
HF Energy	-77.328015
Nuclear repulsion energy	24.905889

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	3527	0.00	50.86	0.29	0.45
2	Σ_g	2090	2090	0.00	124.85	0.05	0.10
3	Σ_u	3420	3420	88.71	0.00	0.00	0.00
4	Π_g	694	694	0.00	3.01	0.75	0.86
4	Π_g	694	694	0.00	3.01	0.75	0.86
5	Π_u	779	779	100.88	0.00	0.00	0.00
5	Π_u	779	779	100.88	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	1.660
H4	0.000	0.000	-1.660

	C1	C2	H3	H4
C1		1.1939	1.0625	2.2565
C2	1.1939		2.2565	1.0625
H3	1.0625	2.2565		3.3190
H4	2.2565	1.0625	3.3190

Number	Element	Mulliken
1	C	-0.958
2	C	-0.958
3	H	0.958
4	H	0.958

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: wB97X-D/daug-cc-pVTZ

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>	16.896
(<r²>)^1/2	4.110

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)