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	hartrees
Energy at 0K	-877.273042
Energy at 298.15K	-877.273154
HF Energy	-877.273042
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	516	490	0.00
2	Σ_u	684	648	151.18
3	Π_u	41	39	113.46
3	Π_u	41	39	113.46

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
F2	0.000	0.000	2.055
F3	0.000	0.000	-2.055

	Ca1	F2	F3
Ca1		2.0555	2.0555
F2	2.0555		4.1110
F3	2.0555	4.1110

Number	Element	Mulliken
1	Ca	1.237
2	F	-0.619
3	F	-0.619

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

using model chemistry: wB97X-D/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>	93.923
(<r²>)^1/2	9.691

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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