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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	-90.462137
Energy at 298.15K	-90.461806
HF Energy	-90.462137
Nuclear repulsion energy	17.317305

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'	3938	3894	125.84	164.37	0.22	0.36
2	A'	1235	1221	123.36	7.30	0.65	0.79
3	A'	237	234	186.31	3.97	0.52	0.68

Atom	x (Å)	y (Å)
O1	0.043	-0.375
Be2	0.043	1.039
H3	-0.512	-1.159

	O1	Be2	H3
O1		1.4135	0.9613
Be2	1.4135		2.2673
H3	0.9613	2.2673

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

using model chemistry: PBEPBEultrafine/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	-90.462003
Energy at 298.15K	-90.460957
HF Energy	-90.462003
Nuclear repulsion energy	17.446065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4005	3959	170.77
2	Σ	1281	1266	151.15
3	Π	40	39	163.43
3	Π	40	39	163.43

Number	Element	Mulliken
1	O	-0.564
2	Be	0.194
3	H	0.369

	x	y	z	Total
	-1.018	-0.757	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	5.058	0.042	0.000
y	0.042	4.920	0.000
z	0.000	0.000	4.881

<r²>	14.572
(<r²>)^1/2	3.817