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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	-90.420811
Energy at 298.15K	-90.420669
HF Energy	-90.136108
Nuclear repulsion energy	17.425542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	4009	3908
2	A'	1269	1237
3	A'	392	382

Atom	x (Å)	y (Å)
O1	0.052	-0.382
Be2	0.052	1.027
H3	-0.627	-1.050

	O1	Be2	H3
O1		1.4099	0.9522
Be2	1.4099		2.1856
H3	0.9522	2.1856

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

using model chemistry: CCSD(T)/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	-90.419600
Energy at 298.15K
HF Energy	-90.135260
Nuclear repulsion energy	17.641371

	O1	Be2	H3
O1		1.3821	0.9447
Be2	1.3821		2.3268
H3	0.9447	2.3268