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

	hartrees
Energy at 0K	-17.657604
Energy at 298.15K	-17.657535
HF Energy	-17.657604
Nuclear repulsion energy	8.219006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3766	75.73
2	A'	1206	1165	94.63
3	A'	487	471	176.04

Atom	x (Å)	y (Å)
O1	0.000	0.268
Be2	-0.462	-1.083
H3	0.924	0.558

	O1	Be2	H3
O1		1.4274	0.9688
Be2	1.4274		2.1478
H3	0.9688	2.1478

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

using model chemistry: B3LYP/CEP-31G*

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	-17.654887
Energy at 298.15K
HF Energy	-17.654887
Nuclear repulsion energy	8.293051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4062	3922	178.05
2	Σ	1269	1226	139.00
3	Π	346i	335i	182.86
3	Π	346i	335i	182.86

Number	Element	Mulliken
1	O	-0.362
2	Be	-0.008
3	H	0.370

	x	y	z	Total
	1.357	-0.166	0.000	1.368
CHELPG
AIM
ESP

	x	y	z
x	4.846	-0.119	-0.001
y	-0.119	3.867	-0.003
z	-0.001	-0.003	4.396

<r²>	11.701
(<r²>)^1/2	3.421