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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	-678.778081
Energy at 298.15K	-678.779077
HF Energy	-678.778081
Nuclear repulsion energy	10.116117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1243	1222	0.00
2	Σ_u	1238	1217	444.48
3	Π_u	242	238	682.87
3	Π_u	242	238	682.87

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.119
H3	0.000	0.000	-2.119

	Ca1	H2	H3
Ca1		2.1186	2.1186
H2	2.1186		4.2371
H3	2.1186	4.2371

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

using model chemistry: B97D3/6-31+G**

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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Number	Element	Mulliken
1	Ca	0.583
2	H	-0.291
3	H	-0.291

<r²>	25.171
(<r²>)^1/2	5.017

	Ca1	H2	H3
Ca1		2.1181	2.1181
H2	2.1181		4.2362
H3	2.1181	4.2362

Number	Element	Mulliken
1	Ca	0.583
2	H	-0.292
3	H	-0.292

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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