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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	-90.320984
Energy at 298.15K	-90.320787
HF Energy	-90.102801
Nuclear repulsion energy	17.324579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4083	3839	137.08
2	A'	1258	1183	95.65
3	A'	342	322	182.22

Atom	x (Å)	y (Å)
O1	0.053	-0.386
Be2	0.053	1.035
H3	-0.630	-1.051

	O1	Be2	H3
O1		1.4209	0.9530
Be2	1.4209		2.1948
H3	0.9530	2.1948

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

using model chemistry: MP3=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	-90.320242
Energy at 298.15K
HF Energy	-90.102134
Nuclear repulsion energy	17.539146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4202	3951	236.72
2	Σ	1328	1249	126.69
3	Π	192i	181i	164.43
3	Π	192i	181i	164.43

	O1	Be2	H3
O1		1.3930	0.9454
Be2	1.3930		2.3384
H3	0.9454	2.3384