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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	-90.112124
Energy at 298.15K	-90.112036
HF Energy	-90.112124
Nuclear repulsion energy	17.423516

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'	4287	3904	151.35	66.58	0.18	0.30
2	A'	1249	1137	150.38	1.81	0.46	0.63
3	A'	452	411	183.05	6.67	0.67	0.80

Atom	x (Å)	y (Å)
O1	0.051	-0.385
Be2	0.051	1.033
H3	-0.609	-1.051

	O1	Be2	H3
O1		1.4187	0.9368
Be2	1.4187		2.1860
H3	0.9368	2.1860

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

using model chemistry: HF/aug-cc-pVDZ

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	-90.110493
Energy at 298.15K
HF Energy	-90.110493
Nuclear repulsion energy	17.611329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4397	4004	256.07
2	Σ	1307	1190	202.94
3	Π	340i	310i	170.54
3	Π	340i	310i	170.54

Number	Element	Mulliken
1	O	-0.052
2	Be	-0.069
3	H	0.121

	x	y	z	Total
	-1.150	-0.325	0.000	1.195
CHELPG
AIM
ESP

	x	y	z
x	5.158	0.062	0.000
y	0.062	3.819	0.000
z	0.000	0.000	4.885

<r²>	14.386
(<r²>)^1/2	3.793