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	hartrees
Energy at 0K	-76.879095
Energy at 298.15K	-76.879355
HF Energy	-76.879095
Nuclear repulsion energy	24.773378

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	3568	3388	0.00	55.58	0.18	0.31
2	Σ_g	2101	1996	0.00	42.35	0.30	0.46
3	Σ_u	3455	3281	88.55	0.00	0.00	0.00
4	Π_g	741	703	0.00	2.98	0.75	0.86
4	Π_g	741	703	0.00	2.98	0.75	0.86
5	Π_u	801	761	112.82	0.00	0.00	0.00
5	Π_u	801	761	112.82	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
H3	0.000	0.000	1.664
H4	0.000	0.000	-1.664

	C1	C2	H3	H4
C1		1.2033	1.0621	2.2653
C2	1.2033		2.2653	1.0621
H3	1.0621	2.2653		3.3274
H4	2.2653	1.0621	3.3274

Number	Element	Mulliken
1	C	-0.284
2	C	-0.284
3	H	0.284
4	H	0.284

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: mPW1PW91/3-21G*

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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All results from a given calculation for C2H2 (Acetylene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)