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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	-90.039372
Energy at 298.15K
HF Energy	-90.039372
Nuclear repulsion energy	17.544757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3972	3765	189.58
2	A'	1366	1295	76.66
3	A'	279	265	217.29

Atom	x (Å)	y (Å)
O1	0.047	-0.381
Be2	0.047	1.044
H3	-0.566	-1.130

	O1	Be2	H3
O1		1.4244	0.9684
Be2	1.4244		2.2588
H3	0.9684	2.2588

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

using model chemistry: wB97X-D/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	-90.044397
Energy at 298.15K	-90.044137
HF Energy	-90.044397
Nuclear repulsion energy	17.382836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3968	3761	189.47
2	Σ	1365	1294	76.74
3	Π	287	272	217.26
3	Π	287	272	217.26

Number	Element	Mulliken
1	O	-0.690
2	Be	0.280
3	H	0.410

	x	y	z	Total
	-0.002	-1.974	0.000	1.974
CHELPG
AIM
ESP

<r²>	14.392
(<r²>)^1/2	3.794

	O1	Be2	H3
O1		1.4022	0.9598
Be2	1.4022		2.3621
H3	0.9598	2.3621