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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	-90.033964
Energy at 298.15K	-90.033629
HF Energy	-90.033964
Nuclear repulsion energy	17.421794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3899	3723	173.39
2	Σ	1410	1347	67.52
3	Π	257	245	213.34
3	Π	257	245	213.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.355
Be2	0.000	0.000	-1.041
H3	0.000	0.000	1.319

	O1	Be2	H3
O1		1.3960	0.9634
Be2	1.3960		2.3594
H3	0.9634	2.3594

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

using model chemistry: B1B95/3-21G*

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	-90.032930
Energy at 298.15K	-90.032624
HF Energy	-90.032930
Nuclear repulsion energy	17.433617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3914	3737	177.10
2	Σ	1414	1350	69.54
3	Π	268	256	216.06
3	Π	268	256	216.06

Number	Element	Mulliken
1	O	-0.660
2	Be	0.256
3	H	0.404

	x	y	z	Total
	0.000	0.000	1.992	1.992
CHELPG
AIM
ESP

<r²>	14.290
(<r²>)^1/2	3.780

	O1	Be2	H3
O1		1.3952	0.9623
Be2	1.3952		2.3576
H3	0.9623	2.3576