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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	-90.430583
Energy at 298.15K	-90.430395
HF Energy	-90.138293
Nuclear repulsion energy	17.372133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3980	3874
2	A'	1244	1210
3	A'	349	340

Atom	x (Å)	y (Å)
O1	0.049	-0.381
Be2	0.049	1.033
H3	-0.593	-1.086

	O1	Be2	H3
O1		1.4138	0.9538
Be2	1.4138		2.2140
H3	0.9538	2.2140

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

using model chemistry: MP4/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	-90.429770
Energy at 298.15K
HF Energy	-90.137599
Nuclear repulsion energy	17.561598

	O1	Be2	H3
O1		1.3890	0.9478
Be2	1.3890		2.3368
H3	0.9478	2.3368