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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	-90.559618
Energy at 298.15K	-90.559389
HF Energy	-90.559618
Nuclear repulsion energy	17.361842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3753	104.20
2	A'	1257	1206	83.71
3	A'	319	306	190.09

Atom	x (Å)	y (Å)
O1	0.051	-0.380
Be2	0.051	1.030
H3	-0.608	-1.079

	O1	Be2	H3
O1		1.4100	0.9604
Be2	1.4100		2.2097
H3	0.9604	2.2097

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

using model chemistry: TPSSh/6-31G*

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	-90.558955
Energy at 298.15K
HF Energy	-90.558955
Nuclear repulsion energy	17.561087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4034	3871	168.83
2	Σ	1330	1276	113.00
3	Π	186i	179i	157.02
3	Π	186i	179i	157.02

Number	Element	Mulliken
1	O	-0.524
2	Be	0.113
3	H	0.412

	x	y	z	Total
	-1.164	-0.859	0.000	1.447
CHELPG
AIM
ESP

	x	y	z
x	3.997	0.126	0.000
y	0.126	3.491	0.000
z	0.000	0.000	3.706

<r²>	14.030
(<r²>)^1/2	3.746