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	hartrees
Energy at 0K	-77.280042
Energy at 298.15K	-77.280107
HF Energy	-77.280042
Nuclear repulsion energy	24.473556

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	3481	3452	0.00	68.58	0.23	0.38
2	Σ_g	2025	2007	0.00	57.05	0.25	0.39
3	Σ_u	3384	3355	77.05	0.00	0.00	0.00
4	Π_g	577	572	0.00	1.19	0.75	0.86
4	Π_g	577	572	0.00	1.19	0.75	0.86
5	Π_u	751	745	73.73	0.00	0.00	0.00
5	Π_u	751	745	73.73	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
H3	0.000	0.000	1.685
H4	0.000	0.000	-1.685

	C1	C2	H3	H4
C1		1.2177	1.0756	2.2934
C2	1.2177		2.2934	1.0756
H3	1.0756	2.2934		3.3690
H4	2.2934	1.0756	3.3690

Number	Element	Mulliken
1	C	0.008
2	C	0.008
3	H	-0.008
4	H	-0.008

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: B97D3/cc-pVDZ

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>	17.082
(<r²>)^1/2	4.133

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)