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	hartrees
Energy at 0K	-678.744719
Energy at 298.15K	-678.745756
HF Energy	-678.744719
Nuclear repulsion energy	10.582685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1337	1292	34.44
2	A₁	222	215	649.27
3	B₂	1266	1223	904.20

Atom	y (Å)	z (Å)
Ca1	0.000	0.060
H2	1.916	-0.600
H3	-1.916	-0.600

	Ca1	H2	H3
Ca1		2.0266	2.0266
H2	2.0266		3.8323
H3	2.0266	3.8323

Number	Element	Mulliken
1	Ca	0.840
2	H	-0.420
3	H	-0.420

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	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>	23.479
(<r²>)^1/2	4.846

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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