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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	-90.562502
Energy at 298.15K	-90.562109
HF Energy	-90.562502
Nuclear repulsion energy	17.593491

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'	4093	4093	188.34	96.18	0.26	0.41
2	A'	1308	1308	110.54	4.72	0.64	0.78
3	A'	189	189	195.25	7.96	0.65	0.79

Atom	x (Å)	y (Å)
O1	0.037	-0.364
Be2	0.037	1.024
H3	-0.442	-1.184

	O1	Be2	H3
O1		1.3883	0.9493
Be2	1.3883		2.2594
H3	0.9493	2.2594

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

using model chemistry: M06-2X/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	-90.562301
Energy at 298.15K	-90.561391
HF Energy	-90.562301
Nuclear repulsion energy	17.685768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4162	4162	232.97
2	Σ	1335	1335	120.30
3	Π	74	74	180.57
3	Π	74	74	180.55

Number	Element	Mulliken
1	O	-0.558
2	Be	0.266
3	H	0.292

	x	y	z	Total
	-0.922	-0.971	0.000	1.339
CHELPG
AIM
ESP

	x	y	z
x	4.335	0.145	0.000
y	0.145	3.901	0.000
z	0.000	0.000	4.188

<r²>	14.130
(<r²>)^1/2	3.759