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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	-90.467069
Energy at 298.15K	-90.466866
HF Energy	-90.467069
Nuclear repulsion energy	17.471581

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'	4062	3876	126.28	81.05	0.28	0.43
2	A'	1281	1223	94.45	9.55	0.23	0.38
3	A'	337	322	190.01	10.35	0.57	0.72

Atom	x (Å)	y (Å)
O1	0.050	-0.379
Be2	0.050	1.025
H3	-0.604	-1.071

	O1	Be2	H3
O1		1.4040	0.9521
Be2	1.4040		2.1956
H3	0.9521	2.1956

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

using model chemistry: HSEh1PBE/6-31G**

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	-90.466346
Energy at 298.15K
HF Energy	-90.466346
Nuclear repulsion energy	17.647421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4164	3974	202.58
2	Σ	1347	1285	119.36
3	Π	209i	199i	157.43
3	Π	209i	199i	157.43

Number	Element	Mulliken
1	O	-0.435
2	Be	0.112
3	H	0.323

	x	y	z	Total
	-1.160	-0.791	0.000	1.404
CHELPG
AIM
ESP

	x	y	z
x	3.937	0.155	0.000
y	0.155	3.368	0.000
z	0.000	0.000	3.635

<r²>	13.914
(<r²>)^1/2	3.730