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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C*V	²Σ

	hartrees
Energy at 0K	-90.300774
Energy at 298.15K	-90.300314
HF Energy	-90.090054
Nuclear repulsion energy	17.426515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4002	3771	185.39
2	A'	1301	1226	97.02
3	A'	149	140	217.95

Atom	x (Å)	y (Å)
O1	0.042	-0.371
Be2	0.042	1.032
H3	-0.505	-1.157

	O1	Be2	H3
O1		1.4031	0.9579
Be2	1.4031		2.2566
H3	0.9579	2.2566

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

using model chemistry: MP2=FULL/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	-90.300778
Energy at 298.15K	-90.299941
HF Energy	-90.089520
Nuclear repulsion energy	17.581224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4081	3845	247.38
2	Σ	1352	1274	117.77
3	Π	95	90	182.12
3	Π	95	90	182.12

	O1	Be2	H3
O1		1.3845	0.9525
Be2	1.3845		2.3370
H3	0.9525	2.3370