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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	-90.595210
Energy at 298.15K	-90.595014
HF Energy	-90.595210
Nuclear repulsion energy	17.369220

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'	3853	3840	102.51	173.37	0.20	0.33
2	A'	1237	1233	110.74	4.76	0.73	0.85
3	A'	342	341	159.09	4.55	0.75	0.86

Atom	x (Å)	y (Å)
O1	0.047	-0.377
Be2	0.047	1.032
H3	-0.566	-1.116

	O1	Be2	H3
O1		1.4091	0.9611
Be2	1.4091		2.2347
H3	0.9611	2.2347

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-90.594496
Energy at 298.15K
HF Energy	-90.594496
Nuclear repulsion energy	17.531469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3936	3923	154.06
2	Σ	1285	1281	146.17
3	Π	243i	242i	131.38
3	Π	243i	242i	131.38

Number	Element	Mulliken
1	O	-0.244
2	Be	0.133
3	H	0.111

	x	y	z	Total
	-0.967	-0.557	0.000	1.116
CHELPG
AIM
ESP

	x	y	z
x	5.607	0.092	0.000
y	0.092	5.097	0.000
z	0.000	0.000	5.395

<r²>	14.545
(<r²>)^1/2	3.814