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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	-90.462142
Energy at 298.15K	-90.461805
HF Energy	-90.462142
Nuclear repulsion energy	17.317405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3937	3892	125.44
2	A'	1235	1221	123.14
3	A'	232	230	186.21

Atom	x (Å)	y (Å)
O1	0.042	-0.374
Be2	0.042	1.039
H3	-0.509	-1.161

	O1	Be2	H3
O1		1.4134	0.9613
Be2	1.4134		2.2686
H3	0.9613	2.2686

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

using model chemistry: PBEPBE/6-31+G**

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	-90.462007
Energy at 298.15K	-90.461040
HF Energy	-90.462007
Nuclear repulsion energy	17.446361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4005	3959	170.84
2	Σ	1281	1267	151.20
3	Π	60	60	163.52
3	Π	60	60	163.52

Number	Element	Mulliken
1	O	-0.563
2	Be	0.193
3	H	0.370

	x	y	z	Total
	-1.013	-0.762	0.000	1.267
CHELPG
AIM
ESP

	x	y	z
x	5.060	0.040	0.001
y	0.040	4.900	0.001
z	0.001	0.001	4.898

<r²>	14.572
(<r²>)^1/2	3.817