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	hartrees
Energy at 0K	-678.525131
Energy at 298.15K
HF Energy	-678.507166
Nuclear repulsion energy	10.399572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1329	1275	0.00
2	Σ_u	1237	1187	953.72
3	Π_u	132i	127i	973.61
4	Π_u	132i	127i	973.61

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	1.812
H3	0.000	0.000	-1.812

	Ca1	H2	H3
Ca1		1.8123	1.8123
H2	1.8123		3.6245
H3	1.8123	3.6245

Number	Element	Mulliken
1	Ca	0.649
2	H	-0.325
3	H	-0.325

All results from a given calculation for CaH₂ (Calcium Hydride)

using model chemistry: B2PLYP/cc-pVTZ

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>	24.279
(<r²>)^1/2	4.927

All results from a given calculation for CaH2 (Calcium Hydride)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CaH₂ (Calcium Hydride)