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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	-90.077407
Energy at 298.15K	-90.077199
HF Energy	-90.077407
Nuclear repulsion energy	17.367753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3865	133.21
2	A'	1251	1237	112.36
3	A'	331	327	164.02

Atom	x (Å)	y (Å)
O1	0.046	-0.375
Be2	0.046	1.032
H3	-0.557	-1.127

	O1	Be2	H3
O1		1.4076	0.9635
Be2	1.4076		2.2416
H3	0.9635	2.2416

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

using model chemistry: LSDA/aug-cc-pVDZ

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	-90.076696
Energy at 298.15K
HF Energy	-90.076696
Nuclear repulsion energy	17.506418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3975	3930	191.84
2	Σ	1299	1285	146.11
3	Π	256i	253i	131.44
3	Π	256i	253i	131.47

Number	Element	Mulliken
1	O	0.072
2	Be	-0.150
3	H	0.077

	x	y	z	Total
	-0.970	-0.682	0.000	1.186
CHELPG
AIM
ESP

	x	y	z
x	5.488	0.109	-0.001
y	0.109	4.990	0.001
z	-0.001	0.001	5.282

<r²>	14.518
(<r²>)^1/2	3.810