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	hartrees
Energy at 0K	-188.668316
Energy at 298.15K	-188.668386
HF Energy	-188.668316
Nuclear repulsion energy	58.228480

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	1355	1355	0.00	17.73	0.15	0.26
2	Σ_u	2400	2400	597.46	0.00	0.00	0.00
3	Π_u	666	666	27.27	0.00	0.00	0.00
3	Π_u	666	666	27.27	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	1.163
O3	0.000	0.000	-1.163

	C1	O2	O3
C1		1.1633	1.1633
O2	1.1633		2.3265
O3	1.1633	2.3265

Number	Element	Mulliken
1	C	0.352
2	O	-0.176
3	O	-0.176

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

using model chemistry: TPSSh/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>	31.724
(<r²>)^1/2	5.632

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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