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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	-90.474561
Energy at 298.15K	-90.474345
HF Energy	-90.474561
Nuclear repulsion energy	17.420736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3858	97.41
2	A'	1260	1247	80.09
3	A'	327	324	200.87

Atom	x (Å)	y (Å)
O1	0.044	-0.373
Be2	0.044	1.031
H3	-0.533	-1.139

	O1	Be2	H3
O1		1.4034	0.9595
Be2	1.4034		2.2454
H3	0.9595	2.2454

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

using model chemistry: PBEPBE/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	-90.473963
Energy at 298.15K
HF Energy	-90.473963
Nuclear repulsion energy	17.575655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3984	3943	146.03
2	Σ	1304	1291	96.52
3	Π	237i	234i	182.76
3	Π	237i	234i	182.76

Number	Element	Mulliken
1	O	-0.666
2	Be	0.248
3	H	0.419

	x	y	z	Total
	-1.104	-1.068	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	4.664	0.169	0.000
y	0.169	4.238	0.000
z	0.000	0.000	4.432

<r²>	14.386
(<r²>)^1/2	3.793