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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	-90.561348
Energy at 298.15K	-90.561074
HF Energy	-90.561348
Nuclear repulsion energy	17.555463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4067	3905	153.20
2	A'	1285	1234	104.60
3	A'	275	264	189.63

Atom	x (Å)	y (Å)
O1	0.042	-0.370
Be2	0.042	1.025
H3	-0.509	-1.141

	O1	Be2	H3
O1		1.3942	0.9486
Be2	1.3942		2.2351
H3	0.9486	2.2351

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

using model chemistry: B1B95/6-311G**

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	-90.000968
Energy at 298.15K
HF Energy	-90.000968
Nuclear repulsion energy	17.347977

Number	Element	Mulliken
1	O	-0.517
2	Be	0.243
3	H	0.275

	x	y	z	Total
	-1.025	-0.915	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	4.486	0.179	0.000
y	0.179	3.947	0.000
z	0.000	0.000	4.275

<r²>	14.179
(<r²>)^1/2	3.766