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	hartrees
Energy at 0K	-1598.226725
Energy at 298.15K	-1598.226508
HF Energy	-1598.226725
Nuclear repulsion energy	176.590889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	278	270	0.00
2	Σ_u	426	413	199.81
3	Π_u	24	24	62.12
3	Π_u	24	24	62.12

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
Cl2	0.000	0.000	2.471
Cl3	0.000	0.000	-2.471

	Ca1	Cl2	Cl3
Ca1		2.4707	2.4707
Cl2	2.4707		4.9414
Cl3	2.4707	4.9414

Number	Element	Mulliken
1	Ca	0.864
2	Cl	-0.432
3	Cl	-0.432

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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>	238.303
(<r²>)^1/2	15.437

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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