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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	-90.541741
Energy at 298.15K	-90.541498
HF Energy	-90.541741
Nuclear repulsion energy	17.340290

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'	3942	3885	116.17	126.85	0.24	0.38
2	A'	1213	1196	75.73	11.22	0.36	0.53
3	A'	304	300	163.57	5.85	0.43	0.60

Atom	x (Å)	y (Å)
O1	0.047	-0.379
Be2	0.047	1.036
H3	-0.565	-1.113

	O1	Be2	H3
O1		1.4155	0.9556
Be2	1.4155		2.2345
H3	0.9556	2.2345

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

using model chemistry: B97D3/6-311G**

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	-90.541199
Energy at 298.15K
HF Energy	-90.541199
Nuclear repulsion energy	17.505297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4034	3976	166.54
2	Σ	1268	1250	104.45
3	Π	212i	209i	147.79
3	Π	212i	209i	147.69

Number	Element	Mulliken
1	O	-0.512
2	Be	0.240
3	H	0.272

	x	y	z	Total
	-1.038	-0.912	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	4.839	0.093	0.000
y	0.093	4.263	0.000
z	0.000	0.000	4.676

<r²>	14.441
(<r²>)^1/2	3.800