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	hartrees
Energy at 0K	-76.853142
Energy at 298.15K	-76.853497
HF Energy	-76.853142
Nuclear repulsion energy	25.165729

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	3670	3326	0.00	40.66	0.27	0.43
2	Σ_g	2214	2007	0.00	100.62	0.12	0.21
3	Σ_u	3560	3226	94.84	0.00	0.00	0.00
4	Π_g	811	735	0.00	6.87	0.75	0.86
4	Π_g	811	735	0.00	6.87	0.75	0.86
5	Π_u	866	785	116.90	0.00	0.00	0.00
5	Π_u	866	785	116.90	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	0.000	-0.590
H3	0.000	0.000	1.644
H4	0.000	0.000	-1.644

	C1	C2	H3	H4
C1		1.1803	1.0543	2.2346
C2	1.1803		2.2346	1.0543
H3	1.0543	2.2346		3.2889
H4	2.2346	1.0543	3.2889

Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	H	0.186
4	H	0.186

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: HF/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>	16.758
(<r²>)^1/2	4.094

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)