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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	-90.117048
Energy at 298.15K	-90.116868
HF Energy	-90.117048
Nuclear repulsion energy	17.689062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4341	3926	153.64
2	A'	1320	1194	137.60
3	A'	355	321	247.27

Atom	x (Å)	y (Å)
O1	0.041	-0.369
Be2	0.041	1.020
H3	-0.496	-1.129

	O1	Be2	H3
O1		1.3895	0.9311
Be2	1.3895		2.2158
H3	0.9311	2.2158

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

using model chemistry: HF/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	-90.116459
Energy at 298.15K
HF Energy	-90.116459
Nuclear repulsion energy	17.833817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4421	3998	226.18
2	Σ	1357	1228	160.82
3	Π	256i	232i	236.36
3	Π	256i	232i	236.36

Number	Element	Mulliken
1	O	-0.879
2	Be	0.418
3	H	0.461

	x	y	z	Total
	-1.157	-0.821	0.000	1.418
CHELPG
AIM
ESP	-0.991	-0.291	0.000	1.033

	x	y	z
x	4.346	0.189	0.000
y	0.189	3.301	0.000
z	0.000	0.000	4.098

<r²>	14.109
(<r²>)^1/2	3.756