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	hartrees
Energy at 0K	-753.529063
Energy at 298.15K	-753.530255
HF Energy	-753.529063
Nuclear repulsion energy	51.147391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3905	3854	57.83
2	Σ	614	606	105.86
3	Π	363	358	80.71
3	Π	363	358	80.65

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.643
O2	0.000	0.000	-1.322
H3	0.000	0.000	-2.278

	Ca1	O2	H3
Ca1		1.9645	2.9210
O2	1.9645		0.9565
H3	2.9210	0.9565

Number	Element	Mulliken
1	Ca	0.726
2	O	-0.916
3	H	0.190

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

using model chemistry: B97D3/6-311+G(3df,2p)

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	28.578	-0.000	0.000
y	-0.000	28.581	0.000
z	0.000	0.000	21.098

<r²>	44.075
(<r²>)^1/2	6.639