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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	-678.725158
Energy at 298.15K
HF Energy	-678.725158
Nuclear repulsion energy	10.437638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1304	1297	0.00
2	Σ_u	1193	1186	943.45
3	Π_u	263i	262i	878.25
3	Π_u	263i	262i	878.25

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.053
H3	0.000	0.000	-2.053

	Ca1	H2	H3
Ca1		2.0533	2.0533
H2	2.0533		4.1066
H3	2.0533	4.1066

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-678.728294
Energy at 298.15K	-678.729463
HF Energy	-678.728294
Nuclear repulsion energy	10.651230

Number	Element	Mulliken
1	Ca	0.655
2	H	-0.328
3	H	-0.328

<r²>	24.123
(<r²>)^1/2	4.912

	Ca1	H2	H3
Ca1		2.0146	2.0146
H2	2.0146		3.6681
H3	2.0146	3.6681

Number	Element	Mulliken
1	Ca	0.732
2	H	-0.366
3	H	-0.366

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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