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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	-90.293850
Energy at 298.15K	-90.293597
HF Energy	-90.090078
Nuclear repulsion energy	17.333984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3961	3735	159.35
2	A'	1274	1202	92.03
3	A'	296	279	216.80

Atom	x (Å)	y (Å)
O1	0.050	-0.381
Be2	0.050	1.032
H3	-0.605	-1.083

	O1	Be2	H3
O1		1.4130	0.9609
Be2	1.4130		2.2148
H3	0.9609	2.2148

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

using model chemistry: MP2/6-31G*

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	-90.293559
Energy at 298.15K
HF Energy	-90.089464
Nuclear repulsion energy	17.544849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4080	3848	246.69
2	Σ	1347	1270	118.49
3	Π	105i	99i	182.89
3	Π	105i	99i	182.89

	O1	Be2	H3
O1		1.3884	0.9525
Be2	1.3884		2.3410
H3	0.9525	2.3410