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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	-89.303888
Energy at 298.15K	-89.303770
HF Energy	-89.303888
Nuclear repulsion energy	18.024838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4173	3667	69.32
2	Σ	1615	1419	35.43
3	Π	382	336	92.55
3	Π	382	336	92.55

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.331
Be2	0.000	0.000	-0.991
H3	0.000	0.000	1.316

	O1	Be2	H3
O1		1.3217	0.9855
Be2	1.3217		2.3072
H3	0.9855	2.3072

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

using model chemistry: mPW1PW91/STO-3G

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	4173	3667	69.31
2	Σ	1614	1419	35.44
3	Π	382	336	92.55
3	Π	382	336	92.55

Number	Element	Mulliken
1	O	-0.311
2	Be	0.050
3	H	0.261

	x	y	z	Total
	0.000	0.000	2.364	2.364
CHELPG
AIM
ESP

<r²>	12.674
(<r²>)^1/2	3.560

	O1	Be2	H3
O1		1.3218	0.9855
Be2	1.3218		2.3073
H3	0.9855	2.3073