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	hartrees
Energy at 0K	-188.477220
Energy at 298.15K	-188.477314
HF Energy	-188.477220
Nuclear repulsion energy	58.526387

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	1391	1337	0.00	20.60	0.10	0.19
2	Σ_u	2444	2350	684.25	0.00	0.00	0.00
3	Π_u	685	659	30.88	0.00	0.00	0.00
3	Π_u	685	659	30.88	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
O2	0.000	0.000	1.157
O3	0.000	0.000	-1.157

	C1	O2	O3
C1		1.1573	1.1573
O2	1.1573		2.3147
O3	1.1573	2.3147

Number	Element	Mulliken
1	C	0.333
2	O	-0.166
3	O	-0.166

All results from a given calculation for CO₂ (Carbon dioxide)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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>	31.581
(<r²>)^1/2	5.620

All results from a given calculation for CO2 (Carbon dioxide)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CO₂ (Carbon dioxide)