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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	-90.340028
Energy at 298.15K	-90.339908
HF Energy	-90.111285
Nuclear repulsion energy	17.095936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3970	3808	125.70
2	A'	1175	1127	117.28
3	A'	424	406	166.19

Atom	x (Å)	y (Å)
O1	0.054	-0.394
Be2	0.054	1.050
H3	-0.648	-1.047

	O1	Be2	H3
O1		1.4444	0.9588
Be2	1.4444		2.2119
H3	0.9588	2.2119

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

using model chemistry: MP2/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	-90.338242
Energy at 298.15K
HF Energy	-90.109719
Nuclear repulsion energy	17.322965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4086	3919	216.34
2	Σ	1244	1193	171.67
3	Π	342i	328i	151.43
3	Π	342i	328i	151.43

	O1	Be2	H3
O1		1.4141	0.9507
Be2	1.4141		2.3648
H3	0.9507	2.3648