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	hartrees
Energy at 0K	-753.381204
Energy at 298.15K	-753.382346
HF Energy	-753.381204
Nuclear repulsion energy	48.861973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3971	3816	3.88
2	Σ	626	601	62.99
3	Π	340	327	128.75
3	Π	340	327	128.75

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.675
O2	0.000	0.000	-1.394
H3	0.000	0.000	-2.350

	Ca1	O2	H3
Ca1		2.0684	3.0244
O2	2.0684		0.9560
H3	3.0244	0.9560

Number	Element	Mulliken
1	Ca	0.567
2	O	-0.836
3	H	0.268

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

using model chemistry: B3LYP/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	16.026	0.000	0.001
y	0.000	16.026	-0.000
z	0.001	-0.000	11.883

<r²>	46.501
(<r²>)^1/2	6.819