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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	-90.481108
Energy at 298.15K	-90.480857
HF Energy	-90.481108
Nuclear repulsion energy	17.417538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3927	3891	125.76
2	A'	1256	1245	81.36
3	A'	296	293	177.78

Atom	x (Å)	y (Å)
O1	0.046	-0.374
Be2	0.046	1.030
H3	-0.546	-1.129

	O1	Be2	H3
O1		1.4042	0.9594
Be2	1.4042		2.2391
H3	0.9594	2.2391

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

using model chemistry: PBEPBE/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	-90.480651
Energy at 298.15K
HF Energy	-90.480651
Nuclear repulsion energy	17.567051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4009	3972	180.99
2	Σ	1303	1291	100.42
3	Π	196i	194i	158.13
3	Π	196i	194i	158.13

Number	Element	Mulliken
1	O	-0.469
2	Be	0.203
3	H	0.266

	x	y	z	Total
	-1.052	-0.989	0.000	1.444
CHELPG
AIM
ESP

	x	y	z
x	4.690	0.182	0.000
y	0.182	4.243	0.000
z	0.000	0.000	4.450

<r²>	14.378
(<r²>)^1/2	3.792