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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	-90.485679
Energy at 298.15K	-90.485413
HF Energy	-90.485679
Nuclear repulsion energy	17.562285

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'	4085	3919	157.92	90.92	0.25	0.40
2	A'	1291	1239	101.67	5.35	0.69	0.82
3	A'	281	270	189.48	11.25	0.61	0.76

Atom	x (Å)	y (Å)
O1	0.043	-0.370
Be2	0.043	1.024
H3	-0.517	-1.136

	O1	Be2	H3
O1		1.3936	0.9488
Be2	1.3936		2.2307
H3	0.9488	2.2307

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

using model chemistry: PBE1PBE/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	-90.485304
Energy at 298.15K
HF Energy	-90.485304
Nuclear repulsion energy	17.697248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4154	3985	218.70
2	Σ	1333	1279	120.96
3	Π	182i	174i	171.86
3	Π	182i	174i	171.86

Number	Element	Mulliken
1	O	-0.528
2	Be	0.255
3	H	0.273

	x	y	z	Total
	-1.040	-0.938	0.000	1.401
CHELPG
AIM
ESP

	x	y	z
x	4.578	0.175	0.000
y	0.175	3.906	0.000
z	0.000	0.000	4.348

<r²>	14.189
(<r²>)^1/2	3.767