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	hartrees
Energy at 0K	-877.401358
Energy at 298.15K	-877.401423
HF Energy	-877.401358
Nuclear repulsion energy	99.863361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	431	411	0.00
2	Σ_u	583	556	122.28
3	Π_u	59	56	154.13
3	Π_u	59	56	154.13

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
F2	0.000	0.000	2.135
F3	0.000	0.000	-2.135

	Ca1	F2	F3
Ca1		2.1350	2.1350
F2	2.1350		4.2699
F3	2.1350	4.2699

Number	Element	Mulliken
1	Ca	1.784
2	F	-0.892
3	F	-0.892

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

using model chemistry: wB97X-D/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>	101.716
(<r²>)^1/2	10.085

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

using model chemistry: wB97X-D/TZVP

States and conformations

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