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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	-90.300365
Energy at 298.15K	-90.300104
HF Energy	-90.090137
Nuclear repulsion energy	17.354332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3958	3737
2	A'	1279	1208
3	A'	290	274

Atom	x (Å)	y (Å)
O1	0.051	-0.381
Be2	0.051	1.032
H3	-0.608	-1.080

	O1	Be2	H3
O1		1.4124	0.9603
Be2	1.4124		2.2118
H3	0.9603	2.2118

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

using model chemistry: CCSD/6-31G*

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	-90.299924
Energy at 298.15K
HF Energy	-90.089537
Nuclear repulsion energy	17.573241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4086	3858	208.82
2	Σ	1354	1279	125.88
3	Π	131i	123i	180.99
3	Π	131i	123i	180.99

	O1	Be2	H3
O1		1.3857	0.9518
Be2	1.3857		2.3376
H3	0.9518	2.3376