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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	-90.533317
Energy at 298.15K	-90.533086
HF Energy	-90.533317
Nuclear repulsion energy	17.396606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4029	3821	123.57	74.87	0.29	0.45
2	A'	1256	1191	103.58	10.37	0.18	0.30
3	A'	316	300	197.41	11.60	0.51	0.68

Atom	x (Å)	y (Å)
O1	0.050	-0.380
Be2	0.050	1.031
H3	-0.596	-1.082

	O1	Be2	H3
O1		1.4111	0.9539
Be2	1.4111		2.2094
H3	0.9539	2.2094

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

using model chemistry: wB97X-D/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	-90.532766
Energy at 298.15K
HF Energy	-90.532766
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4140	3927	196.08
2	Σ	1314	1246	132.51
3	Π	183i	173i	166.43
3	Π	183i	173i	166.43

Number	Element	Mulliken
1	O	-0.559
2	Be	0.140
3	H	0.420

	x	y	z	Total
	-1.173	-0.763	0.000	1.399
CHELPG
AIM
ESP

	x	y	z
x	3.998	0.127	0.000
y	0.127	3.268	0.000
z	0.000	0.000	3.698

<r²>	14.012
(<r²>)^1/2	3.743