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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C*V	²Σ

	hartrees
Energy at 0K	-90.017514
Energy at 298.15K
HF Energy	-90.017514
Nuclear repulsion energy	17.267744

Number	Element	Mulliken
1	O	-0.607
2	Be	0.215
3	H	0.392

	x	y	z	Total
	0.911	-1.803	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: B97D3/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-90.017523
Energy at 298.15K	-90.016979
HF Energy	-90.017523
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3793	3728	141.95
2	Σ	1340	1318	58.80
3	Π	183	180	183.62
3	Π	183	180	183.62

<r²>	14.652
(<r²>)^1/2	3.828

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.360
Be2	0.000	0.000	-1.052
H3	0.000	0.000	1.330

	O1	Be2	H3
O1		1.4115	0.9705
Be2	1.4115		2.3820
H3	0.9705	2.3820

<r²>	14.613
(<r²>)^1/2	3.823