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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-678.129491
Energy at 298.15K	-678.130098
HF Energy	-677.880037
Nuclear repulsion energy	10.392573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1318	1262
2	Σ_u	1243	1191
3	Π_u	113	108
3	Π_u	113	108

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.062
H3	0.000	0.000	-2.062

	Ca1	H2	H3
Ca1		2.0621	2.0621
H2	2.0621		4.1242
H3	2.0621	4.1242

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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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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	Ca1	H2	H3
Ca1		2.0625	2.0625
H2	2.0625		4.1249
H3	2.0625	4.1249

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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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