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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	-90.438340
Energy at 298.15K	-90.438151
HF Energy	-90.144427
Nuclear repulsion energy	17.542749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4077	3875	141.42
2	A'	1289	1226	119.10
3	A'	347	329	176.96

Atom	x (Å)	y (Å)
O1	0.047	-0.375
Be2	0.047	1.024
H3	-0.562	-1.099

	O1	Be2	H3
O1		1.3983	0.9461
Be2	1.3983		2.2084
H3	0.9461	2.2084

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

using model chemistry: CCSD/cc-pVQZ

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	-90.437640
Energy at 298.15K
HF Energy	-90.143754
Nuclear repulsion energy	17.715858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4160	3954	210.46
2	Σ	1340	1273	154.76
3	Π	229i	217i	156.78
3	Π	229i	217i	156.78

	O1	Be2	H3
O1		1.3764	0.9409
Be2	1.3764		2.3173
H3	0.9409	2.3173