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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	-90.460296
Energy at 298.15K	-90.460118
HF Energy	-90.460296
Nuclear repulsion energy	17.409787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3870	111.02
2	A'	1267	1254	73.08
3	A'	360	356	157.25

Atom	x (Å)	y (Å)
O1	0.051	-0.379
Be2	0.051	1.027
H3	-0.609	-1.077

	O1	Be2	H3
O1		1.4066	0.9597
Be2	1.4066		2.2049
H3	0.9597	2.2049

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-90.459344
Energy at 298.15K
HF Energy	-90.459344
Nuclear repulsion energy	17.601465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4007	3966	175.84
2	Σ	1324	1310	100.61
3	Π	244i	241i	128.07
3	Π	244i	241i	128.07

Number	Element	Mulliken
1	O	-0.092
2	Be	-0.212
3	H	0.305

	x	y	z	Total
	-1.044	-0.852	0.000	1.347
CHELPG
AIM
ESP

	x	y	z
x	4.277	0.129	0.000
y	0.129	3.741	0.000
z	0.000	0.000	4.016

<r²>	14.028
(<r²>)^1/2	3.745