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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	-90.317676
Energy at 298.15K	-90.317505
HF Energy	-90.102728
Nuclear repulsion energy	17.293374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4073	3860	132.15
2	A'	1256	1191	95.36
3	A'	367	347	180.02

Atom	x (Å)	y (Å)
O1	0.054	-0.388
Be2	0.054	1.036
H3	-0.646	-1.037

	O1	Be2	H3
O1		1.4244	0.9539
Be2	1.4244		2.1880
H3	0.9539	2.1880

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

using model chemistry: MP3/cc-pVDZ

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	-90.316714
Energy at 298.15K
HF Energy	-90.102105
Nuclear repulsion energy	17.511644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4199	3980	235.89
2	Σ	1332	1262	127.02
3	Π	220i	208i	164.77
3	Π	220i	208i	164.77

	O1	Be2	H3
O1		1.3958	0.9458
Be2	1.3958		2.3416
H3	0.9458	2.3416