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

	hartrees
Energy at 0K	-678.488394
Energy at 298.15K
HF Energy	-678.488394
Nuclear repulsion energy	10.430864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1299	1283	0.00
2	Σ_u	1194	1180	914.59
3	Π_u	246i	243i	897.24
3	Π_u	246i	243i	897.24

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: PBEPBE/Def2TZVPP

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-678.490986
Energy at 298.15K	-678.492142
HF Energy	-678.490986
Nuclear repulsion energy	10.633648

Number	Element	Mulliken
1	Ca	0.560
2	H	-0.280
3	H	-0.280

<r²>	24.101
(<r²>)^1/2	4.909

	Ca1	H2	H3
Ca1		2.0151	2.0151
H2	2.0151		3.7313
H3	2.0151	3.7313

Number	Element	Mulliken
1	Ca	0.650
2	H	-0.325
3	H	-0.325

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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