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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	-90.087323
Energy at 298.15K	-90.086954
Nuclear repulsion energy	17.635539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3952	3888	157.48
2	A'	1325	1303	88.25
3	A'	205	202	203.49

Atom	x (Å)	y (Å)
O1	0.029	-0.356
Be2	0.029	1.021
H3	-0.354	-1.234

	O1	Be2	H3
O1		1.3778	0.9578
Be2	1.3778		2.2878
H3	0.9578	2.2878

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

using model chemistry: LSDA/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	-90.087228
Energy at 298.15K
HF Energy	-90.087228
Nuclear repulsion energy	17.695567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3987	3922	184.03
2	Σ	1340	1318	93.62
3	Π	143i	141i	190.56
3	Π	143i	141i	190.56

Number	Element	Mulliken
1	O	-0.660
2	Be	0.221
3	H	0.438

	x	y	z	Total
	-0.787	-1.480	0.000	1.676
CHELPG
AIM
ESP

	x	y	z
x	4.602	0.122	0.000
y	0.122	4.315	0.000
z	0.000	0.000	4.502

<r²>	0.000
(<r²>)^1/2	0.000