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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	-90.506186
Energy at 298.15K	-90.505976
HF Energy	-90.506186
Nuclear repulsion energy	17.228588

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'	3838	3763	87.92	106.56	0.27	0.43
2	A'	1204	1181	69.31	18.45	0.22	0.36
3	A'	339	332	167.38	8.33	0.38	0.55

Atom	x (Å)	y (Å)
O1	0.054	-0.388
Be2	0.054	1.038
H3	-0.649	-1.047

	O1	Be2	H3
O1		1.4263	0.9634
Be2	1.4263		2.2006
H3	0.9634	2.2006

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

using model chemistry: B97D3/6-31G*

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	-90.505337
Energy at 298.15K
HF Energy	-90.505337
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3981	3903	145.38
2	Σ	1289	1263	104.49
3	Π	197i	193i	144.65
3	Π	197i	193i	144.65

Number	Element	Mulliken
1	O	-0.505
2	Be	0.104
3	H	0.401

	x	y	z	Total
	-1.156	-0.809	0.000	1.411
CHELPG
AIM
ESP

	x	y	z
x	4.179	0.095	0.000
y	0.095	3.693	0.000
z	0.000	0.000	3.889

<r²>	14.202
(<r²>)^1/2	3.769