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	hartrees
Energy at 0K	-1597.449459
Energy at 298.15K	-1597.449360
HF Energy	-1597.449459
Nuclear repulsion energy	171.897235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	269	264	0.00
2	Σ_u	435	428	120.39
3	Π_u	59	58	70.44
3	Π_u	59	58	70.44

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
Cl2	0.000	0.000	2.538
Cl3	0.000	0.000	-2.538

	Ca1	Cl2	Cl3
Ca1		2.5382	2.5382
Cl2	2.5382		5.0764
Cl3	2.5382	5.0764

Number	Element	Mulliken
1	Ca	1.124
2	Cl	-0.562
3	Cl	-0.562

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

using model chemistry: PBEPBEultrafine/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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<r²>	250.933
(<r²>)^1/2	15.841

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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