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	hartrees
Energy at 0K	-1590.593077
Energy at 298.15K	-1590.592989
HF Energy	-1590.593077
Nuclear repulsion energy	169.008493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	261	247	0.00
2	Σ_u	413	392	85.01
3	Π_u	69	65	77.59
3	Π_u	69	65	77.59

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
Cl2	0.000	0.000	2.596
Cl3	0.000	0.000	-2.596

	Ca1	Cl2	Cl3
Ca1		2.5960	2.5960
Cl2	2.5960		5.1921
Cl3	2.5960	5.1921

Number	Element	Mulliken
1	Ca	1.105
2	Cl	-0.553
3	Cl	-0.553

All results from a given calculation for CaCl₂ (Calcium Chloride)

using model chemistry: wB97X-D/3-21G*

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>	259.380
(<r²>)^1/2	16.105

All results from a given calculation for CaCl2 (Calcium Chloride)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CaCl₂ (Calcium Chloride)