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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	-90.418411
Energy at 298.15K	-90.418234
HF Energy	-90.138590
Nuclear repulsion energy	17.453369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4047	3868	131.10
2	A'	1268	1212	126.94
3	A'	357	342	171.04

Atom	x (Å)	y (Å)
O1	0.048	-0.378
Be2	0.048	1.029
H3	-0.579	-1.091

	O1	Be2	H3
O1		1.4069	0.9494
Be2	1.4069		2.2105
H3	0.9494	2.2105

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

using model chemistry: CCSD/aug-cc-pVTZ

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	-90.417666
Energy at 298.15K
HF Energy	-90.137903
Nuclear repulsion energy	17.637036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4137	3954	202.74
2	Σ	1322	1263	167.93
3	Π	223i	213i	150.84
3	Π	223i	213i	150.84

	O1	Be2	H3
O1		1.3834	0.9436
Be2	1.3834		2.3270
H3	0.9436	2.3270