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	hartrees
Energy at 0K	-5826.822686
Energy at 298.15K
HF Energy	-5826.822686
Nuclear repulsion energy	390.059215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	158	151	0.00	9.36	0.25	0.40
2	Σ_u	342	327	76.53	0.00	0.00	0.00
3	Π_u	51	49	54.69	0.00	0.00	0.00
3	Π_u	51	49	54.69	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
Br2	0.000	0.000	2.730
Br3	0.000	0.000	-2.730

	Ca1	Br2	Br3
Ca1		2.7303	2.7303
Br2	2.7303		5.4606
Br3	2.7303	5.4606

Number	Element	Mulliken
1	Ca	1.433
2	Br	-0.716
3	Br	-0.716

All results from a given calculation for (Calcium dibromide)

using model chemistry: B1B95/TZVP

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>	562.825
(<r²>)^1/2	23.724