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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	-678.744098
Energy at 298.15K
HF Energy	-678.744098
Nuclear repulsion energy	10.458646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1332	1287	0.00
2	Σ_u	1240	1198	943.13
3	Π_u	136i	131i	792.18
3	Π_u	136i	131i	792.18

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.049
H3	0.000	0.000	-2.049

	Ca1	H2	H3
Ca1		2.0492	2.0492
H2	2.0492		4.0984
H3	2.0492	4.0984

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

using model chemistry: B3LYP/6-311G*

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	-678.744741
Energy at 298.15K	-678.745783
HF Energy	-678.744741
Nuclear repulsion energy	10.582597

Number	Element	Mulliken
1	Ca	0.754
2	H	-0.377
3	H	-0.377

<r²>	24.161
(<r²>)^1/2	4.915

	Ca1	H2	H3
Ca1		2.0266	2.0266
H2	2.0266		3.8310
H3	2.0266	3.8310

Number	Element	Mulliken
1	Ca	0.840
2	H	-0.420
3	H	-0.420

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

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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