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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	-90.495900
Energy at 298.15K	-90.495708
HF Energy	-90.495900
Nuclear repulsion energy	17.384522

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'	3886	3843	108.41	151.89	0.19	0.32
2	A'	1243	1229	108.86	5.47	0.68	0.81
3	A'	347	343	156.57	4.92	0.75	0.86

Atom	x (Å)	y (Å)
O1	0.049	-0.378
Be2	0.049	1.031
H3	-0.583	-1.101

	O1	Be2	H3
O1		1.4084	0.9601
Be2	1.4084		2.2231
H3	0.9601	2.2231

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

using model chemistry: PBEPBEultrafine/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	-90.495111
Energy at 298.15K
HF Energy	-90.495111
Nuclear repulsion energy	17.555437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3973	3928	162.73
2	Σ	1294	1279	145.89
3	Π	243i	241i	129.54
3	Π	243i	241i	129.54

Number	Element	Mulliken
1	O	-0.255
2	Be	0.145
3	H	0.111

	x	y	z	Total
	-0.987	-0.599	0.000	1.154
CHELPG
AIM
ESP

	x	y	z
x	5.665	0.079	0.000
y	0.079	5.012	0.000
z	0.000	0.000	5.431

<r²>	14.507
(<r²>)^1/2	3.809