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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	-675.455249
Energy at 298.15K	-675.456395
HF Energy	-675.455249
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1155	1135	0.00
2	Σ_u	1164	1144	229.87
3	Π_u	306	301	539.33
3	Π_u	306	301	539.33

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.168
H3	0.000	0.000	-2.168

	Ca1	H2	H3
Ca1		2.1675	2.1675
H2	2.1675		4.3350
H3	2.1675	4.3350

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

using model chemistry: B97D3/3-21G

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	0.497
2	H	-0.249
3	H	-0.249

<r²>	26.046
(<r²>)^1/2	5.104

Number	Element	Mulliken
1	Ca	0.554
2	H	-0.277
3	H	-0.277

	x	y	z	Total
	0.000	0.000	4.176	4.176
CHELPG
AIM
ESP

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

using model chemistry: B97D3/3-21G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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