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	hartrees
Energy at 0K	-1581.216353
Energy at 298.15K	-1581.216252
HF Energy	-1581.216353
Nuclear repulsion energy	169.952079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	285	255	0.00
2	Σ_u	466	416	49.64
3	Π_u	71	63	42.02
3	Π_u	71	63	42.02

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
Cl2	0.000	0.000	2.567
Cl3	0.000	0.000	-2.567

	Ca1	Cl2	Cl3
Ca1		2.5672	2.5672
Cl2	2.5672		5.1345
Cl3	2.5672	5.1345

Number	Element	Mulliken
1	Ca	0.847
2	Cl	-0.424
3	Cl	-0.424

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

using model chemistry: B3LYP/STO-3G

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>	253.252
(<r²>)^1/2	15.914

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

using model chemistry: B3LYP/STO-3G

States and conformations

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