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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	-90.509823
Energy at 298.15K	-90.509623
HF Energy	-90.509823
Nuclear repulsion energy	17.533198

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'	4041	3886	137.21	112.07	0.18	0.30
2	A'	1279	1230	125.46	3.82	0.70	0.82
3	A'	337	324	166.18	4.92	0.74	0.85

Atom	x (Å)	y (Å)
O1	0.046	-0.373
Be2	0.046	1.024
H3	-0.554	-1.109

	O1	Be2	H3
O1		1.3974	0.9492
Be2	1.3974		2.2158
H3	0.9492	2.2158

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-90.509184
Energy at 298.15K
HF Energy	-90.509184
Nuclear repulsion energy	17.690230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4116	3959	198.94
2	Σ	1326	1276	160.99
3	Π	229i	220i	139.98
3	Π	229i	220i	139.98

Number	Element	Mulliken
1	O	-0.284
2	Be	0.172
3	H	0.112

	x	y	z	Total
	-0.981	-0.619	0.000	1.160
CHELPG
AIM
ESP

	x	y	z
x	5.463	0.063	0.000
y	0.063	4.557	0.000
z	0.000	0.000	5.248

<r²>	14.298
(<r²>)^1/2	3.781