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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	-90.354383
Energy at 298.15K	-90.354197
HF Energy	-90.119614
Nuclear repulsion energy	17.262684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	4040	3891
2	A'	1232	1186
3	A'	354	341

Atom	x (Å)	y (Å)
O1	0.045	-0.381
Be2	0.045	1.045
H3	-0.545	-1.128

	O1	Be2	H3
O1		1.4257	0.9524
Be2	1.4257		2.2517
H3	0.9524	2.2517

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

using model chemistry: QCISD(T)/TZVP

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	-90.353461
Energy at 298.15K
HF Energy	-90.119513
Nuclear repulsion energy	17.441551

	O1	Be2	H3
O1		1.4024	0.9476
Be2	1.4024		2.3500
H3	0.9476	2.3500