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	hartrees
Energy at 0K	-877.522278
Energy at 298.15K
HF Energy	-877.522278
Nuclear repulsion energy	105.049318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	468	462	0.00
2	Σ_u	560	553	358.99
3	Π_u	86i	85i	104.24
3	Π_u	86i	85i	104.24

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
F2	0.000	0.000	2.017
F3	0.000	0.000	-2.017

	Ca1	F2	F3
Ca1		2.0175	2.0175
F2	2.0175		4.0350
F3	2.0175	4.0350

Number	Element	Mulliken
1	Ca	1.311
2	F	-0.656
3	F	-0.656

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

using model chemistry: B97D3/6-311+G(3df,2p)

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>	91.873
(<r²>)^1/2	9.585

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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