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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	-90.443159
Energy at 298.15K	-90.442883
HF Energy	-90.136297
Nuclear repulsion energy	17.506438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	4044	3870
2	A'	1286	1231
3	A'	273	261

Atom	x (Å)	y (Å)
O1	0.048	-0.376
Be2	0.048	1.025
H3	-0.582	-1.087

	O1	Be2	H3
O1		1.4011	0.9493
Be2	1.4011		2.2032
H3	0.9493	2.2032

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

using model chemistry: QCISD(T)=FULL/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	-90.442901
Energy at 298.15K
HF Energy	-90.135428
Nuclear repulsion energy	17.712043

	O1	Be2	H3
O1		1.3759	0.9422
Be2	1.3759		2.3181
H3	0.9422	2.3181