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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	-90.289012
Energy at 298.15K	-90.288781
HF Energy	-90.090340
Nuclear repulsion energy	17.406075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4022	3715	131.87
2	A'	1291	1193	107.32
3	A'	314	290	217.67

Atom	x (Å)	y (Å)
O1	0.051	-0.380
Be2	0.051	1.029
H3	-0.606	-1.075

	O1	Be2	H3
O1		1.4089	0.9563
Be2	1.4089		2.2041
H3	0.9563	2.2041

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

using model chemistry: CID/6-31G*

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	-90.288638
Energy at 298.15K
HF Energy	-90.089727
Nuclear repulsion energy	17.621212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4149	3832	214.87
2	Σ	1366	1262	138.63
3	Π	117i	108i	185.83
3	Π	117i	108i	185.83

	O1	Be2	H3
O1		1.3826	0.9480
Be2	1.3826		2.3307
H3	0.9480	2.3307