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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	-90.583178
Energy at 298.15K	-90.582987
HF Energy	-90.583178
Nuclear repulsion energy	17.535116

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'	4050	3880	135.85	106.47	0.18	0.30
2	A'	1279	1226	126.24	3.70	0.68	0.81
3	A'	345	330	166.17	4.93	0.74	0.85

Atom	x (Å)	y (Å)
O1	0.047	-0.374
Be2	0.047	1.024
H3	-0.559	-1.104

	O1	Be2	H3
O1		1.3977	0.9485
Be2	1.3977		2.2122
H3	0.9485	2.2122

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

using model chemistry: mPW1PW91/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	-90.582489
Energy at 298.15K
HF Energy	-90.582489
Nuclear repulsion energy	17.694946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4127	3954	198.13
2	Σ	1326	1271	162.23
3	Π	232i	222i	140.58
3	Π	232i	222i	140.58

Number	Element	Mulliken
1	O	-0.287
2	Be	0.191
3	H	0.096

	x	y	z	Total
	-0.990	-0.599	0.000	1.157
CHELPG
AIM
ESP

	x	y	z
x	5.416	0.062	0.000
y	0.062	4.497	0.000
z	0.000	0.000	5.198

<r²>	14.269
(<r²>)^1/2	3.777