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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	-90.466386
Energy at 298.15K	-90.466218
HF Energy	-90.466386
Nuclear repulsion energy	17.545417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4066	3892	137.37	73.43	0.27	0.42
2	A'	1301	1245	90.65	8.06	0.21	0.34
3	A'	366	350	168.88	7.65	0.62	0.77

Atom	x (Å)	y (Å)
O1	0.050	-0.376
Be2	0.050	1.021
H3	-0.594	-1.074

	O1	Be2	H3
O1		1.3972	0.9492
Be2	1.3972		2.1914
H3	0.9492	2.1914

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-90.465490
Energy at 298.15K
HF Energy	-90.465490
Nuclear repulsion energy	17.732836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4157	3979	212.65
2	Σ	1356	1298	119.65
3	Π	241i	231i	141.54
3	Π	241i	231i	141.54

Number	Element	Mulliken
1	O	-0.174
2	Be	-0.148
3	H	0.322

	x	y	z	Total
	-1.066	-0.768	0.000	1.313
CHELPG
AIM
ESP

	x	y	z
x	4.235	0.122	0.000
y	0.122	3.454	0.000
z	0.000	0.000	3.977

<r²>	13.867
(<r²>)^1/2	3.724