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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	-678.682288
Energy at 298.15K
HF Energy	-678.682288
Nuclear repulsion energy	10.480454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1337	1288	0.00
2	Σ_u	1247	1201	972.85
3	Π_u	118i	113i	831.20
3	Π_u	118i	113i	831.20

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.045
H3	0.000	0.000	-2.045

	Ca1	H2	H3
Ca1		2.0449	2.0449
H2	2.0449		4.0898
H3	2.0449	4.0898

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

using model chemistry: B3PW91/6-311G**

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	-678.682616
Energy at 298.15K	-678.683594
HF Energy	-678.682616
Nuclear repulsion energy	10.569419

Number	Element	Mulliken
1	Ca	0.824
2	H	-0.412
3	H	-0.412

<r²>	23.982
(<r²>)^1/2	4.897

	Ca1	H2	H3
Ca1		2.0287	2.0287
H2	2.0287		3.8982
H3	2.0287	3.8982

Number	Element	Mulliken
1	Ca	0.892
2	H	-0.446
3	H	-0.446

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

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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