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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	-90.571137
Energy at 298.15K	-90.570953
HF Energy	-90.571137
Nuclear repulsion energy	17.554225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4047	3874	136.42
2	A'	1286	1231	110.66
3	A'	351	336	171.56

Atom	x (Å)	y (Å)
O1	0.047	-0.374
Be2	0.047	1.022
H3	-0.561	-1.101

	O1	Be2	H3
O1		1.3960	0.9480
Be2	1.3960		2.2086
H3	0.9480	2.2086

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

using model chemistry: B1B95/cc-pVTZ

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	-90.569524
Energy at 298.15K
HF Energy	-90.569524
Nuclear repulsion energy	17.347977

Number	Element	Mulliken
1	O	-0.284
2	Be	0.074
3	H	0.210

	x	y	z	Total
	-1.018	-0.701	0.000	1.236
CHELPG
AIM
ESP

	x	y	z
x	4.951	0.156	0.000
y	0.156	4.178	0.000
z	0.000	0.000	4.692

<r²>	14.202
(<r²>)^1/2	3.769