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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	-90.559405
Energy at 298.15K	-90.559148
HF Energy	-90.559405
Nuclear repulsion energy	17.530280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4057	3907	151.55
2	A'	1281	1233	101.51
3	A'	289	278	188.39

Atom	x (Å)	y (Å)
O1	0.044	-0.371
Be2	0.044	1.025
H3	-0.523	-1.134

	O1	Be2	H3
O1		1.3965	0.9500
Be2	1.3965		2.2322
H3	0.9500	2.2322

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

using model chemistry: B3PW91/6-311G**

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	-90.558996
Energy at 298.15K
HF Energy	-90.558996
Nuclear repulsion energy	17.665528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4130	3977	212.51
2	Σ	1322	1273	121.37
3	Π	192i	184i	171.61
3	Π	192i	184i	171.61

Number	Element	Mulliken
1	O	-0.527
2	Be	0.252
3	H	0.276

	x	y	z	Total
	-1.049	-0.917	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	4.565	0.177	0.000
y	0.177	3.922	0.000
z	0.000	0.000	4.331

<r²>	14.200
(<r²>)^1/2	3.768