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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	-90.429286
Energy at 298.15K	-90.429094
HF Energy	-90.138400
Nuclear repulsion energy	17.400536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	4000	3867
2	A'	1253	1211
3	A'	346	334

Atom	x (Å)	y (Å)
O1	0.049	-0.380
Be2	0.049	1.031
H3	-0.588	-1.088

	O1	Be2	H3
O1		1.4112	0.9525
Be2	1.4112		2.2129
H3	0.9525	2.2129

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

using model chemistry: QCISD(T)/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	-90.428505
Energy at 298.15K
HF Energy	-90.137700
Nuclear repulsion energy	17.587441

	O1	Be2	H3
O1		1.3868	0.9467
Be2	1.3868		2.3335
H3	0.9467	2.3335