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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	-90.535723
Energy at 298.15K
HF Energy	-90.535723
Nuclear repulsion energy	17.496195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4098	3954	225.82
2	Σ	1313	1267	108.05
3	Π	230i	222i	149.93
3	Π	230i	222i	149.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.356
Be2	0.000	0.000	-1.039
H3	0.000	0.000	1.306

	O1	Be2	H3
O1		1.3954	0.9496
Be2	1.3954		2.3450
H3	0.9496	2.3450

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

using model chemistry: B3PW91/cc-pVDZ

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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Number	Element	Mulliken
1	O	-0.164
2	Be	0.013
3	H	0.151

	x	y	z	Total
	0.000	0.000	1.453	1.453
CHELPG
AIM
ESP

	x	y	z
x	4.576	0.205	0.000
y	0.205	3.808	0.000
z	0.000	0.000	4.250

<r²>	14.275
(<r²>)^1/2	3.778