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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	-90.408056
Energy at 298.15K	-90.407915
HF Energy	-90.136390
Nuclear repulsion energy	17.514483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4101	3874	133.41
2	A'	1294	1222	114.02
3	A'	392	370	179.59

Atom	x (Å)	y (Å)
O1	0.050	-0.379
Be2	0.050	1.024
H3	-0.601	-1.065

	O1	Be2	H3
O1		1.4025	0.9465
Be2	1.4025		2.1883
H3	0.9465	2.1883

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

using model chemistry: MP3/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	-90.407039
Energy at 298.15K
HF Energy	-90.135502
Nuclear repulsion energy	17.715512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4196	3964	214.05
2	Σ	1352	1277	153.35
3	Π	246i	232i	160.02
3	Π	246i	232i	160.02

	O1	Be2	H3
O1		1.3769	0.9401
Be2	1.3769		2.3169
H3	0.9401	2.3169