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	hartrees
Energy at 0K	-678.690911
Energy at 298.15K	-678.691913
HF Energy	-678.690911
Nuclear repulsion energy	10.173182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1306	1260	0.00
2	Σ_u	1297	1251	443.25
3	Π_u	241	232	707.57
3	Π_u	241	232	707.57

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.107
H3	0.000	0.000	-2.107

	Ca1	H2	H3
Ca1		2.1067	2.1067
H2	2.1067		4.2134
H3	2.1067	4.2134

Number	Element	Mulliken
1	Ca	0.590
2	H	-0.295
3	H	-0.295

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

using model chemistry: B3LYP/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	25.002
(<r²>)^1/2	5.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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