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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	-90.331144
Energy at 298.15K	-90.330925
HF Energy	-90.102535
Nuclear repulsion energy	17.236715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3995	3831
2	A'	1232	1181
3	A'	324	311

Atom	x (Å)	y (Å)
O1	0.054	-0.389
Be2	0.054	1.039
H3	-0.645	-1.045

	O1	Be2	H3
O1		1.4283	0.9582
Be2	1.4283		2.1983
H3	0.9582	2.1983

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

using model chemistry: QCISD(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	-90.330372
Energy at 298.15K
HF Energy	-90.101907
Nuclear repulsion energy	17.459139

	O1	Be2	H3
O1		1.3991	0.9500
Be2	1.3991		2.3491
H3	0.9500	2.3491