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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C*V	²Σ

	hartrees
Energy at 0K	-90.461257
Energy at 298.15K	-90.461001
HF Energy	-90.137986
Nuclear repulsion energy	17.704618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	4131	4131
2	Σ	1342	1342
3	Π	286	286
3	Π	286	286

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.351
Be2	0.000	0.000	-1.025
H3	0.000	0.000	1.294

	O1	Be2	H3
O1		1.3761	0.9436
Be2	1.3761		2.3197
H3	0.9436	2.3197

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

using model chemistry: QCISD(T)=FULL/aug-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	-90.461258
Energy at 298.15K	-90.460994
HF Energy	-90.137976
Nuclear repulsion energy	17.702862

	O1	Be2	H3
O1		1.3761	0.9435
Be2	1.3761		2.3196
H3	0.9435	2.3196