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	hartrees
Energy at 0K	-77.312894
Energy at 298.15K	-77.313026
HF Energy	-77.312894
Nuclear repulsion energy	24.843367

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	3525	3525	0.00	48.87	0.27	0.42
2	Σ_g	2088	2088	0.00	61.25	0.23	0.37
3	Σ_u	3418	3418	68.61	0.00	0.00	0.00
4	Π_g	626	626	0.00	5.40	0.75	0.86
4	Π_g	626	626	0.00	5.40	0.75	0.86
5	Π_u	771	771	104.83	0.00	0.00	0.00
5	Π_u	771	771	104.83	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	1.664
H4	0.000	0.000	-1.664

	C1	C2	H3	H4
C1		1.1970	1.0652	2.2621
C2	1.1970		2.2621	1.0652
H3	1.0652	2.2621		3.3273
H4	2.2621	1.0652	3.3273

Number	Element	Mulliken
1	C	-0.251
2	C	-0.251
3	H	0.251
4	H	0.251

All results from a given calculation for C₂H₂ (Acetylene)

using model chemistry: wB97X-D/6-311G*

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>	16.825
(<r²>)^1/2	4.102

All results from a given calculation for C2H2 (Acetylene)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₂H₂ (Acetylene)