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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	-90.508082
Energy at 298.15K	-90.507808
HF Energy	-90.508082
Nuclear repulsion energy	17.431505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4055	3884	159.90
2	Σ	1298	1243	106.36
3	Π	283	271	236.93
3	Π	283	271	236.99

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.358
Be2	0.000	0.000	-1.044
H3	0.000	0.000	1.309

	O1	Be2	H3
O1		1.4021	0.9504
Be2	1.4021		2.3525
H3	0.9504	2.3525

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

using model chemistry: B3PW91/6-31G

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	4055	3884	159.94
2	Σ	1297	1243	106.38
3	Π	282	270	237.00
3	Π	282	270	237.00

Number	Element	Mulliken
1	O	-0.748
2	Be	0.340
3	H	0.407

	x	y	z	Total
	0.000	0.000	1.470	1.470
CHELPG
AIM
ESP

	x	y	z
x	3.440	0.000	-0.000
y	0.000	3.440	0.000
z	-0.000	0.000	3.422

<r²>	14.052
(<r²>)^1/2	3.749