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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	-90.495318
Energy at 298.15K	-90.495046
HF Energy	-90.495318
Nuclear repulsion energy	17.562664

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'	4081	3920	158.48	93.15	0.25	0.40
2	A'	1290	1239	102.03	5.27	0.70	0.82
3	A'	276	265	189.33	11.06	0.61	0.76

Atom	x (Å)	y (Å)
O1	0.042	-0.369
Be2	0.042	1.024
H3	-0.509	-1.141

	O1	Be2	H3
O1		1.3934	0.9487
Be2	1.3934		2.2343
H3	0.9487	2.2343

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

using model chemistry: HSEh1PBE/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	-90.494970
Energy at 298.15K
HF Energy	-90.494970
Nuclear repulsion energy	17.692573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4148	3984	217.50
2	Σ	1330	1278	120.66
3	Π	182i	175i	171.93
3	Π	182i	175i	171.93

Number	Element	Mulliken
1	O	-0.528
2	Be	0.254
3	H	0.274

	x	y	z	Total
	-1.027	-0.951	0.000	1.399
CHELPG
AIM
ESP

	x	y	z
x	4.579	0.172	0.000
y	0.172	3.918	0.000
z	0.000	0.000	4.355

<r²>	14.195
(<r²>)^1/2	3.768