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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	-90.557370
Energy at 298.15K	-90.557202
HF Energy	-90.557370
Nuclear repulsion energy	17.394148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3844	97.92
2	A'	1264	1257	72.60
3	A'	370	368	158.04

Atom	x (Å)	y (Å)
O1	0.051	-0.379
Be2	0.051	1.028
H3	-0.606	-1.081

	O1	Be2	H3
O1		1.4073	0.9615
Be2	1.4073		2.2093
H3	0.9615	2.2093

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

using model chemistry: BLYP/6-31G(2df,p)

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	-90.556531
Energy at 298.15K
HF Energy	-90.556531
Nuclear repulsion energy	17.587153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3967	3945	160.75
2	Σ	1319	1311	100.02
3	Π	237i	236i	127.00
3	Π	237i	236i	127.00

Number	Element	Mulliken
1	O	-0.054
2	Be	-0.236
3	H	0.290

	x	y	z	Total
	-1.037	-0.818	0.000	1.320
CHELPG
AIM
ESP

	x	y	z
x	4.190	0.144	0.000
y	0.144	3.769	0.000
z	0.000	0.000	3.942

<r²>	14.047
(<r²>)^1/2	3.748