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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	-90.505266
Energy at 298.15K	-90.505006
HF Energy	-90.144423
Nuclear repulsion energy	17.587786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	4052	4052
2	A'	1295	1295
3	A'	286	286

Atom	x (Å)	y (Å)
O1	0.044	-0.371
Be2	0.044	1.022
H3	-0.531	-1.123

	O1	Be2	H3
O1		1.3923	0.9467
Be2	1.3923		2.2202
H3	0.9467	2.2202

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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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	-90.504809
Energy at 298.15K
HF Energy	-90.143767
Nuclear repulsion energy	17.751687

	O1	Be2	H3
O1		1.3722	0.9419
Be2	1.3722		2.3141
H3	0.9419	2.3141