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	hartrees
Energy at 0K	-76.337495
Energy at 298.15K	-76.337695
HF Energy	-76.337495
Nuclear repulsion energy	24.746904

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	3782	3782	0.00	41.17	0.30	0.46
2	Σ_g	2273	2273	0.00	27.91	0.28	0.43
3	Σ_u	3631	3631	237.92	0.00	0.00	0.00
4	Π_g	764	764	0.00	0.02	0.75	0.86
4	Π_g	764	764	0.00	0.02	0.75	0.86
5	Π_u	858	858	34.73	0.00	0.00	0.00
5	Π_u	858	858	34.73	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.598
C2	0.000	0.000	-0.598
H3	0.000	0.000	1.678
H4	0.000	0.000	-1.678

	C1	C2	H3	H4
C1		1.1967	1.0797	2.2765
C2	1.1967		2.2765	1.0797
H3	1.0797	2.2765		3.3562
H4	2.2765	1.0797	3.3562

Number	Element	Mulliken
1	C	-0.122
2	C	-0.122
3	H	0.122
4	H	0.122

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: wB97X-D/STO-3G

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>	16.333
(<r²>)^1/2	4.041

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)