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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	-90.565801
Energy at 298.15K	-90.565619
HF Energy	-90.565801
Nuclear repulsion energy	17.380474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3970	3806	106.91	88.69	0.28	0.43
2	A'	1257	1205	82.82	13.46	0.20	0.33
3	A'	358	344	182.75	10.49	0.51	0.68

Atom	x (Å)	y (Å)
O1	0.052	-0.382
Be2	0.052	1.030
H3	-0.621	-1.064

	O1	Be2	H3
O1		1.4114	0.9578
Be2	1.4114		2.1986
H3	0.9578	2.1986

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	-90.564985
Energy at 298.15K
HF Energy	-90.564985
Nuclear repulsion energy	17.579916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4086	3917	179.94
2	Σ	1328	1274	111.17
3	Π	221i	212i	151.66
3	Π	221i	212i	151.66

Number	Element	Mulliken
1	O	-0.432
2	Be	0.109
3	H	0.323

	x	y	z	Total
	-1.163	-0.816	0.000	1.421
CHELPG
AIM
ESP

	x	y	z
x	4.015	0.139	0.000
y	0.139	3.497	0.000
z	0.000	0.000	3.712

<r²>	14.013
(<r²>)^1/2	3.743