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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	-90.033795
Energy at 298.15K	-90.033411
HF Energy	-90.033795
Nuclear repulsion energy	17.397017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3899	3740	175.83
2	Σ	1394	1338	66.34
3	Π	239	229	211.76
3	Π	239	229	211.80

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.356
Be2	0.000	0.000	-1.042
H3	0.000	0.000	1.321

	O1	Be2	H3
O1		1.3981	0.9646
Be2	1.3981		2.3626
H3	0.9646	2.3626

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

using model chemistry: B3PW91/3-21G*

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	3898	3740	176.73
2	Σ	1394	1338	66.28
3	Π	239	229	211.80
3	Π	239	229	211.80

Number	Element	Mulliken
1	O	-0.664
2	Be	0.257
3	H	0.407

	x	y	z	Total
	0.000	0.000	2.040	2.040
CHELPG
AIM
ESP

	x	y	z
x	3.523	-0.000	-0.000
y	-0.000	3.523	-0.001
z	-0.000	-0.001	3.507

<r²>	14.348
(<r²>)^1/2	3.788