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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	-678.707960
Energy at 298.15K	-678.709133
HF Energy	-678.707960
Nuclear repulsion energy	10.062257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1264	1207	0.00
2	Σ_u	1247	1191	526.64
3	Π_u	309	295	800.60
3	Π_u	309	295	800.60

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

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

using model chemistry: wB97X-D/TZVP

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	0.947
2	H	-0.474
3	H	-0.474

<r²>	25.324
(<r²>)^1/2	5.032

	Ca1	H2	H3
Ca1		2.1336	2.1336
H2	2.1336		4.0441
H3	2.1336	4.0441

Number	Element	Mulliken
1	Ca	0.997
2	H	-0.498
3	H	-0.498

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

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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