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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	-90.330779
Energy at 298.15K	-90.330561
HF Energy	-90.102547
Nuclear repulsion energy	17.241688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3998	3851
2	A'	1234	1189
3	A'	325	313

Atom	x (Å)	y (Å)
O1	0.054	-0.389
Be2	0.054	1.039
H3	-0.645	-1.044

	O1	Be2	H3
O1		1.4278	0.9581
Be2	1.4278		2.1975
H3	0.9581	2.1975

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

using model chemistry: CCSD(T)=FULL/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	-90.330003
Energy at 298.15K
HF Energy	-90.101919
Nuclear repulsion energy	17.464884

	O1	Be2	H3
O1		1.3985	0.9499
Be2	1.3985		2.3484
H3	0.9499	2.3484