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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C*V	²Σ

	hartrees
Energy at 0K	-89.969836
Energy at 298.15K	-89.969530
HF Energy	-89.969836
Nuclear repulsion energy	17.425614

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'	3914	3770	180.72	125.36	0.37	0.54
2	A'	1405	1354	66.61	14.54	0.28	0.44
3	A'	246	237	212.70	3.64	0.75	0.86

Atom	x (Å)	y (Å)
O1	0.000	-0.355
Be2	0.000	1.040
H3	-0.001	-1.319

	O1	Be2	H3
O1		1.3955	0.9634
Be2	1.3955		2.3590
H3	0.9634	2.3590

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

using model chemistry: HSEh1PBE/3-21G

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	-89.969838
Energy at 298.15K	-89.969481
HF Energy	-89.969838
Nuclear repulsion energy	17.420239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3909	3765	180.54
2	Σ	1404	1353	66.57
3	Π	247	238	213.15
3	Π	247	238	213.15

Number	Element	Mulliken
1	O	-0.669
2	Be	0.261
3	H	0.408

	x	y	z	Total
	-0.002	-2.027	0.000	2.027
CHELPG
AIM
ESP

<r²>	14.325
(<r²>)^1/2	3.785

	O1	Be2	H3
O1		1.3960	0.9637
Be2	1.3960		2.3597
H3	0.9637	2.3597