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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	-90.552785
Energy at 298.15K	-90.552568
HF Energy	-90.552785
Nuclear repulsion energy	17.535977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4037	3886	115.36
2	A'	1285	1237	98.67
3	A'	323	311	213.56

Atom	x (Å)	y (Å)
O1	0.043	-0.370
Be2	0.043	1.026
H3	-0.511	-1.142

	O1	Be2	H3
O1		1.3957	0.9498
Be2	1.3957		2.2371
H3	0.9498	2.2371

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

using model chemistry: B3PW91/6-311G*

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	-90.552261
Energy at 298.15K
HF Energy	-90.552261
Nuclear repulsion energy	17.674967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4113	3960	175.17
2	Σ	1323	1273	116.93
3	Π	231i	222i	198.79
3	Π	231i	222i	198.79

Number	Element	Mulliken
1	O	-0.729
2	Be	0.295
3	H	0.433

	x	y	z	Total
	-1.103	-0.993	0.000	1.484
CHELPG
AIM
ESP

	x	y	z
x	4.559	0.159	0.001
y	0.159	3.839	0.002
z	0.001	0.002	4.342

<r²>	14.204
(<r²>)^1/2	3.769