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	hartrees
Energy at 0K	-753.403038
Energy at 298.15K	-753.403236
HF Energy	-753.403038
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3837	3762	4.85
2	Σ	592	581	51.07
3	Π	40	39	12.41
3	Π	31	31	11.96

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.679
O2	0.000	0.000	-1.403
H3	0.000	0.000	-2.365

	Ca1	O2	H3
Ca1		2.0820	3.0445
O2	2.0820		0.9625
H3	3.0445	0.9625

Number	Element	Mulliken
1	Ca	0.517
2	O	-0.881
3	H	0.364

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

using model chemistry: B97D3/6-31G*

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	20.270	0.009	0.008
y	0.009	20.244	0.013
z	0.008	0.013	12.354

<r²>	47.254
(<r²>)^1/2	6.874