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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	-90.322593
Energy at 298.15K	-90.322419
HF Energy	-90.102578
Nuclear repulsion energy	17.245520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4019	3807	132.08
2	A'	1243	1177	84.12
3	A'	363	344	178.54

Atom	x (Å)	y (Å)
O1	0.054	-0.389
Be2	0.054	1.039
H3	-0.648	-1.039

	O1	Be2	H3
O1		1.4281	0.9571
Be2	1.4281		2.1936
H3	0.9571	2.1936

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

using model chemistry: CCSD/cc-pVDZ

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	-90.321623
Energy at 298.15K
HF Energy	-90.101967
Nuclear repulsion energy	17.466267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4146	3927	238.07
2	Σ	1319	1249	114.35
3	Π	222i	210i	161.38
3	Π	222i	210i	161.38

	O1	Be2	H3
O1		1.3991	0.9488
Be2	1.3991		2.3480
H3	0.9488	2.3480