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	hartrees
Energy at 0K	-753.098542
Energy at 298.15K	-753.099721
HF Energy	-753.098542
Nuclear repulsion energy	49.037581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3982	3784	9.64
2	Σ	633	602	70.05
3	Π	357	339	137.54
3	Π	357	339	137.54

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.672
O2	0.000	0.000	-1.388
H3	0.000	0.000	-2.343

	Ca1	O2	H3
Ca1		2.0602	3.0155
O2	2.0602		0.9553
H3	3.0155	0.9553

Number	Element	Mulliken
1	Ca	0.589
2	O	-0.965
3	H	0.376

All results from a given calculation for CaOH (Calcium monohydroxide)

using model chemistry: PBE1PBE/6-31G*

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>	46.378
(<r²>)^1/2	6.810