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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	-678.756961
Energy at 298.15K
HF Energy	-678.756961
Nuclear repulsion energy	10.485059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1343	1285	0.00
2	Σ_u	1254	1200	961.90
3	Π_u	93i	89i	831.71
3	Π_u	93i	89i	831.71

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.000
H2	0.000	0.000	2.044
H3	0.000	0.000	-2.044

	Ca1	H2	H3
Ca1		2.0440	2.0440
H2	2.0440		4.0880
H3	2.0440	4.0880

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

using model chemistry: mPW1PW91/6-311G**

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	-678.757124
Energy at 298.15K	-678.758047
HF Energy	-678.757124
Nuclear repulsion energy	10.551673

Number	Element	Mulliken
1	Ca	0.822
2	H	-0.411
3	H	-0.411

<r²>	23.993
(<r²>)^1/2	4.898

	Ca1	H2	H3
Ca1		2.0319	2.0319
H2	2.0319		3.9429
H3	2.0319	3.9429

Number	Element	Mulliken
1	Ca	0.879
2	H	-0.439
3	H	-0.439

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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