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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	-17.641136
Energy at 298.15K	-17.640967
HF Energy	-17.641136
Nuclear repulsion energy	8.255902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4077	3949	141.65
2	Σ	1255	1215	120.04
3	Π	329	318	234.97
3	Π	328	318	234.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.207
Be2	0.000	0.000	-1.204
H3	0.000	0.000	1.167

	O1	Be2	H3
O1		1.4103	0.9602
Be2	1.4103		2.3705
H3	0.9602	2.3705

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4077	3949	141.21
2	Σ	1255	1216	120.30
3	Π	329	318	234.69
3	Π	329	318	234.69

Number	Element	Mulliken
1	O	-0.565
2	Be	0.200
3	H	0.365

	x	y	z	Total
	0.000	0.000	1.281	1.281
CHELPG
AIM
ESP

	x	y	z
x	4.103	0.000	-0.002
y	0.000	4.111	-0.002
z	-0.002	-0.002	4.012

<r²>	11.841
(<r²>)^1/2	3.441