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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	-90.625032
Energy at 298.15K	-90.624800
HF Energy	-90.625032
Nuclear repulsion energy	17.578935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4011	3885	138.96	115.44	0.21	0.34
2	A'	1293	1252	114.25	4.23	0.75	0.86
3	A'	309	299	170.13	6.71	0.65	0.79

Atom	x (Å)	y (Å)
O1	0.043	-0.369
Be2	0.043	1.022
H3	-0.514	-1.138

	O1	Be2	H3
O1		1.3911	0.9498
Be2	1.3911		2.2313
H3	0.9498	2.2313

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

using model chemistry: B3LYP/cc-pVQZ

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	-90.624578
Energy at 298.15K
HF Energy	-90.624578
Nuclear repulsion energy	17.712981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4078	3951	191.81
2	Σ	1331	1290	140.88
3	Π	207i	201i	144.94
3	Π	207i	201i	144.94

Number	Element	Mulliken
1	O	-0.544
2	Be	0.314
3	H	0.230

	x	y	z	Total
	-0.941	-0.752	0.000	1.204
CHELPG
AIM
ESP

	x	y	z
x	5.053	0.120	0.000
y	0.120	4.390	0.000
z	0.000	0.000	4.856

<r²>	14.250
(<r²>)^1/2	3.775