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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	-90.421189
Energy at 298.15K	-90.421047
HF Energy	-90.136094
Nuclear repulsion energy	17.421165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	4006	3800
2	A'	1267	1202
3	A'	392	372

Atom	x (Å)	y (Å)
O1	0.052	-0.383
Be2	0.052	1.028
H3	-0.627	-1.050

	O1	Be2	H3
O1		1.4103	0.9523
Be2	1.4103		2.1858
H3	0.9523	2.1858

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

using model chemistry: QCISD(T)/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	-90.419966
Energy at 298.15K
HF Energy	-90.135247
Nuclear repulsion energy	17.636781

	O1	Be2	H3
O1		1.3825	0.9449
Be2	1.3825		2.3274
H3	0.9449	2.3274