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	hartrees
Energy at 0K	-876.970799
Energy at 298.15K
HF Energy	-876.844489
Nuclear repulsion energy	103.392169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	508	482	0.00
2	Σ_u	671	637	141.11
3	Π_u	53	50	111.89
4	Π_u	53	50	111.89

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
F2	0.000	0.000	2.050
F3	0.000	0.000	-2.050

	Ca1	F2	F3
Ca1		2.0498	2.0498
F2	2.0498		4.0996
F3	2.0498	4.0996

Number	Element	Mulliken
1	Ca	1.302
2	F	-0.651
3	F	-0.651

All results from a given calculation for CaF₂ (Calcium difluoride)

using model chemistry: B2PLYP/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>	94.312
(<r²>)^1/2	9.711

All results from a given calculation for CaF2 (Calcium difluoride)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CaF₂ (Calcium difluoride)