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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	-90.407884
Energy at 298.15K	-90.407745
HF Energy	-90.136066
Nuclear repulsion energy	17.406967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4016	3813	148.30
2	A'	1265	1201	98.25
3	A'	396	376	175.89

Atom	x (Å)	y (Å)
O1	0.052	-0.382
Be2	0.052	1.029
H3	-0.619	-1.059

	O1	Be2	H3
O1		1.4115	0.9524
Be2	1.4115		2.1928
H3	0.9524	2.1928

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

using model chemistry: MP2/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	-90.406755
Energy at 298.15K
HF Energy	-90.135192
Nuclear repulsion energy	17.614353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4112	3904	235.40
2	Σ	1325	1258	135.17
3	Π	255i	242i	156.77
3	Π	255i	242i	156.77

	O1	Be2	H3
O1		1.3847	0.9455
Be2	1.3847		2.3303
H3	0.9455	2.3303