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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	-90.550954
Energy at 298.15K	-90.550802
HF Energy	-90.550954
Nuclear repulsion energy	17.345246

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'	4024	4024	139.33	100.92	0.18	0.31
2	A'	1243	1243	125.88	3.84	0.37	0.54
3	A'	384	384	168.78	5.81	0.70	0.82

Atom	x (Å)	y (Å)
O1	0.050	-0.382
Be2	0.050	1.035
H3	-0.597	-1.084

	O1	Be2	H3
O1		1.4165	0.9545
Be2	1.4165		2.2152
H3	0.9545	2.2152

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	-90.549708
Energy at 298.15K
HF Energy	-90.549708
Nuclear repulsion energy	17.510408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4146	4146	208.33
2	Σ	1306	1306	163.40
3	Π	261i	261i	141.11
3	Π	262i	262i	141.57

Number	Element	Mulliken
1	O	-0.033
2	Be	-0.053
3	H	0.087

	x	y	z	Total
	-1.050	-0.417	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	5.156	0.092	0.000
y	0.092	4.405	0.000
z	0.000	0.000	4.915

<r²>	14.395
(<r²>)^1/2	3.794