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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	-90.524562
Energy at 298.15K	-90.524320
HF Energy	-90.524562
Nuclear repulsion energy	17.441346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3994	3791	118.85
2	A'	1272	1208	98.35
3	A'	306	290	198.79

Atom	x (Å)	y (Å)
O1	0.051	-0.379
Be2	0.051	1.027
H3	-0.607	-1.072

	O1	Be2	H3
O1		1.4060	0.9545
Be2	1.4060		2.1988
H3	0.9545	2.1988

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

using model chemistry: B1B95/6-31G*

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	-90.524124
Energy at 298.15K
HF Energy	-90.524124
Nuclear repulsion energy	17.629383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4111	3903	189.23
2	Σ	1353	1285	128.17
3	Π	121i	115i	164.43
3	Π	122i	116i	164.51

Number	Element	Mulliken
1	O	-0.536
2	Be	0.121
3	H	0.415

	x	y	z	Total
	-1.185	-0.735	0.000	1.395
CHELPG
AIM
ESP

	x	y	z
x	3.840	0.156	0.000
y	0.156	3.350	0.000
z	0.000	0.000	3.553

<r²>	13.903
(<r²>)^1/2	3.729