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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	-90.444807
Energy at 298.15K	-90.444606
HF Energy	-90.444807
Nuclear repulsion energy	17.282167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3766	88.45
2	A'	1237	1220	72.96
3	A'	344	339	182.99

Atom	x (Å)	y (Å)
O1	0.055	-0.386
Be2	0.055	1.032
H3	-0.655	-1.044

	O1	Be2	H3
O1		1.4181	0.9674
Be2	1.4181		2.1938
H3	0.9674	2.1938

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

using model chemistry: PBEPBE/6-31G*

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	-90.443955
Energy at 298.15K
HF Energy	-90.443955
Nuclear repulsion energy	17.500165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3962	3905	154.35
2	Σ	1319	1300	100.77
3	Π	196i	193i	146.84
3	Π	196i	193i	146.84

Number	Element	Mulliken
1	O	-0.479
2	Be	0.080
3	H	0.399

	x	y	z	Total
	-1.208	-0.806	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	4.008	0.165	0.000
y	0.165	3.650	0.000
z	0.000	0.000	3.666

<r²>	14.107
(<r²>)^1/2	3.756