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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	-90.055644
Energy at 298.15K	-90.055187
Nuclear repulsion energy	17.516671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3922	3849	147.39
2	A'	1318	1293	84.91
3	A'	150	147	186.36

Atom	x (Å)	y (Å)
O1	0.038	-0.364
Be2	0.038	1.026
H3	-0.458	-1.189

	O1	Be2	H3
O1		1.3898	0.9622
Be2	1.3898		2.2691
H3	0.9622	2.2691

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

using model chemistry: LSDA/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	-90.055599
Energy at 298.15K
HF Energy	-90.055599
Nuclear repulsion energy	17.616403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3985	3911	184.55
2	Σ	1355	1330	98.50
3	Π	48i	47i	154.58
3	Π	48i	47i	154.58

Number	Element	Mulliken
1	O	-0.438
2	Be	0.022
3	H	0.416

	x	y	z	Total
	-0.920	-1.341	0.000	1.626
CHELPG
AIM
ESP

	x	y	z
x	3.832	0.114	0.000
y	0.114	3.684	0.000
z	0.000	0.000	3.670

<r²>	0.000
(<r²>)^1/2	0.000