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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	-90.351792
Energy at 298.15K	-90.351661
HF Energy	-90.111322
Nuclear repulsion energy	17.103598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3963	3814
2	A'	1174	1130
3	A'	412	397

Atom	x (Å)	y (Å)
O1	0.054	-0.395
Be2	0.054	1.049
H3	-0.654	-1.041

	O1	Be2	H3
O1		1.4439	0.9586
Be2	1.4439		2.2067
H3	0.9586	2.2067

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

using model chemistry: CCSD(T)/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	-90.349899
Energy at 298.15K
HF Energy	-90.109765
Nuclear repulsion energy	17.335069

	O1	Be2	H3
O1		1.4129	0.9500
Be2	1.4129		2.3629
H3	0.9500	2.3629