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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	-90.357311
Energy at 298.15K	-90.357146
HF Energy	-90.111604
Nuclear repulsion energy	17.224440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3982	3863
2	A'	1181	1145
3	A'	376	365

Atom	x (Å)	y (Å)
O1	0.052	-0.388
Be2	0.052	1.042
H3	-0.622	-1.067

	O1	Be2	H3
O1		1.4297	0.9569
Be2	1.4297		2.2138
H3	0.9569	2.2138

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

using model chemistry: QCISD(T)=FULL/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	-90.355980
Energy at 298.15K
HF Energy	-90.109989
Nuclear repulsion energy	17.440376

	O1	Be2	H3
O1		1.4014	0.9495
Be2	1.4014		2.3509
H3	0.9495	2.3509