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	hartrees
Energy at 0K	-188.410757
Energy at 298.15K	-188.410816
HF Energy	-188.410757
Nuclear repulsion energy	57.673286

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	1329	1316	0.00	15.65	0.17	0.29
2	Σ_u	2385	2361	437.67	0.00	0.00	0.00
3	Π_u	657	650	22.35	0.00	0.00	0.00
3	Π_u	657	650	22.35	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	1.174
O3	0.000	0.000	-1.174

	C1	O2	O3
C1		1.1745	1.1745
O2	1.1745		2.3489
O3	1.1745	2.3489

Number	Element	Mulliken
1	C	0.536
2	O	-0.268
3	O	-0.268

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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>	31.899
(<r²>)^1/2	5.648

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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