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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	-90.500262
Energy at 298.15K	-90.500067
HF Energy	-90.500262
Nuclear repulsion energy	17.532696

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'	4044	3888	137.42	109.14	0.18	0.30
2	A'	1281	1232	125.32	3.84	0.70	0.82
3	A'	341	328	166.22	4.96	0.74	0.85

Atom	x (Å)	y (Å)
O1	0.047	-0.374
Be2	0.047	1.024
H3	-0.560	-1.104

	O1	Be2	H3
O1		1.3975	0.9494
Be2	1.3975		2.2127
H3	0.9494	2.2127

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-90.499588
Energy at 298.15K
HF Energy	-90.499588
Nuclear repulsion energy	17.693678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4121	3962	200.15
2	Σ	1330	1279	161.19
3	Π	229i	220i	140.02
3	Π	229i	220i	140.02

Number	Element	Mulliken
1	O	-0.287
2	Be	0.175
3	H	0.112

	x	y	z	Total
	-0.990	-0.613	0.000	1.165
CHELPG
AIM
ESP

	x	y	z
x	5.468	0.063	0.000
y	0.063	4.551	0.000
z	0.000	0.000	5.248

<r²>	14.296
(<r²>)^1/2	3.781