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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	-90.456325
Energy at 298.15K
HF Energy	-90.456325
Nuclear repulsion energy	17.398018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3970	3947	190.42
2	Σ	1294	1286	87.76
3	Π	239i	238i	136.59
3	Π	239i	238i	136.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.357
Be2	0.000	0.000	-1.044
H3	0.000	0.000	1.316

	O1	Be2	H3
O1		1.4014	0.9583
Be2	1.4014		2.3597
H3	0.9583	2.3597

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

using model chemistry: PBEPBE/cc-pVDZ

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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Number	Element	Mulliken
1	O	-0.105
2	Be	-0.036
3	H	0.141

	x	y	z	Total
	0.000	0.000	1.570	1.570
CHELPG
AIM
ESP

<r²>	14.439
(<r²>)^1/2	3.800

Number	Element	Mulliken
1	O	-0.105
2	Be	-0.036
3	H	0.141