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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	-90.074582
Energy at 298.15K	-90.074255
HF Energy	-90.074582
Nuclear repulsion energy	17.410105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3854	3719	158.78	134.93	0.36	0.53
2	A'	1400	1351	62.26	14.42	0.29	0.45
3	A'	231	223	202.96	3.53	0.75	0.86

Atom	x (Å)	y (Å)
O1	0.000	-0.355
Be2	0.000	1.040
H3	-0.000	-1.322

	O1	Be2	H3
O1		1.3955	0.9667
Be2	1.3955		2.3621
H3	0.9667	2.3621

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

using model chemistry: B3LYPultrafine/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3854	3718	158.71
2	Σ	1399	1350	62.30
3	Π	232	224	202.98
3	Π	232	224	202.98

Number	Element	Mulliken
1	O	-0.638
2	Be	0.242
3	H	0.396

	x	y	z	Total
	-0.001	-2.037	0.000	2.037
CHELPG
AIM
ESP

<r²>	14.334
(<r²>)^1/2	3.786

	O1	Be2	H3
O1		1.3958	0.9667
Be2	1.3958		2.3625
H3	0.9667	2.3625