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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	-89.960330
Energy at 298.15K	-89.960021
HF Energy	-89.960330
Nuclear repulsion energy	17.425225

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'	3917	3762	182.06	123.66	0.37	0.54
2	A'	1407	1352	67.07	14.44	0.28	0.44
3	A'	244	234	213.75	3.60	0.75	0.86

Atom	x (Å)	y (Å)
O1	0.000	-0.355
Be2	0.000	1.040
H3	-0.002	-1.319

	O1	Be2	H3
O1		1.3954	0.9637
Be2	1.3954		2.3591
H3	0.9637	2.3591

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

using model chemistry: PBE1PBE/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	3913	3758	181.93
2	Σ	1407	1351	67.12
3	Π	248	238	214.00
3	Π	248	238	214.00

Number	Element	Mulliken
1	O	-0.672
2	Be	0.262
3	H	0.410

	x	y	z	Total
	-0.004	-2.028	0.000	2.028
CHELPG
AIM
ESP

	x	y	z
x	3.522	0.001	0.000
y	0.001	3.496	0.000
z	0.000	0.000	3.522

<r²>	14.324
(<r²>)^1/2	3.785