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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	-678.802706
Energy at 298.15K
HF Energy	-678.802706
Nuclear repulsion energy	10.468613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1334	1281	0.00
2	Σ_u	1247	1197	937.28
3	Π_u	94i	91i	810.08
3	Π_u	94i	91i	810.08

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.047
H3	0.000	0.000	-2.047

	Ca1	H2	H3
Ca1		2.0472	2.0472
H2	2.0472		4.0945
H3	2.0472	4.0945

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

using model chemistry: B1B95/6-311G**

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	-678.802900
Energy at 298.15K	-678.803835
HF Energy	-678.802900
Nuclear repulsion energy	10.538464

Number	Element	Mulliken
1	Ca	0.802
2	H	-0.401
3	H	-0.401

<r²>	24.066
(<r²>)^1/2	4.906

	Ca1	H2	H3
Ca1		2.0345	2.0345
H2	2.0345		3.9408
H3	2.0345	3.9408

Number	Element	Mulliken
1	Ca	0.861
2	H	-0.430
3	H	-0.430

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

using model chemistry: B1B95/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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