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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	-90.559334
Energy at 298.15K	-90.559062
HF Energy	-90.559334
Nuclear repulsion energy	17.509283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4056	3899	101.10
2	Σ	1304	1254	117.33
3	Π	284	273	266.67
3	Π	284	273	266.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.355
Be2	0.000	0.000	-1.037
H3	0.000	0.000	1.309

	O1	Be2	H3
O1		1.3913	0.9544
Be2	1.3913		2.3457
H3	0.9544	2.3457

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

using model chemistry: B3LYP/SDD

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-90.575698
Energy at 298.15K	-90.575433
HF Energy	-90.575698
Nuclear repulsion energy	17.320771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4052	3895	159.59
2	Σ	1282	1232	112.09
3	Π	287	276	226.70
3	Π	287	276	226.70

Number	Element	Mulliken
1	O	-0.851
2	Be	0.482
3	H	0.369

	x	y	z	Total
	0.000	0.000	0.896	0.896
CHELPG
AIM
ESP

	x	y	z
x	2.190	0.000	0.000
y	0.000	2.191	-0.000
z	0.000	-0.000	2.743

<r²>	13.216
(<r²>)^1/2	3.635