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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	-90.539842
Energy at 298.15K	-90.539457
HF Energy	-90.539842
Nuclear repulsion energy	17.452471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4080	3917	159.56
2	A'	1268	1218	144.09
3	A'	197	189	197.92

Atom	x (Å)	y (Å)
O1	0.038	-0.369
Be2	0.038	1.034
H3	-0.461	-1.179

	O1	Be2	H3
O1		1.4031	0.9513
Be2	1.4031		2.2684
H3	0.9513	2.2684

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

using model chemistry: B3PW91/6-31+G**

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	-90.539794
Energy at 298.15K	-90.538939
HF Energy	-90.539794
Nuclear repulsion energy	17.556945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4132	3967	205.47
2	Σ	1305	1253	168.21
3	Π	90	87	173.71
3	Π	90	87	173.66

Number	Element	Mulliken
1	O	-0.608
2	Be	0.228
3	H	0.379

	x	y	z	Total
	-0.951	-0.818	0.000	1.255
CHELPG
AIM
ESP

	x	y	z
x	4.808	0.034	0.000
y	0.034	4.437	0.001
z	0.000	0.001	4.650

<r²>	14.340
(<r²>)^1/2	3.787