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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	-90.479873
Energy at 298.15K	-90.479494
HF Energy	-90.479873
Nuclear repulsion energy	17.271759

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'	3930	3886	130.50	167.74	0.26	0.42
2	A'	1231	1217	117.87	6.12	0.74	0.85
3	A'	202	200	188.43	6.73	0.53	0.70

Atom	x (Å)	y (Å)
O1	0.039	-0.374
Be2	0.039	1.045
H3	-0.471	-1.186

	O1	Be2	H3
O1		1.4191	0.9591
Be2	1.4191		2.2888
H3	0.9591	2.2888

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

using model chemistry: PBEPBE/TZVP

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	-90.479866
Energy at 298.15K	-90.479172
HF Energy	-90.479866
Nuclear repulsion energy	17.398400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3992	3948	177.73
2	Σ	1265	1251	140.77
3	Π	137	136	146.43
3	Π	137	136	146.43

Number	Element	Mulliken
1	O	-0.545
2	Be	0.254
3	H	0.291

	x	y	z	Total
	-0.931	-1.046	0.000	1.400
CHELPG
AIM
ESP

	x	y	z
x	4.767	0.107	0.000
y	0.107	4.794	0.000
z	0.000	0.000	4.559

<r²>	14.890
(<r²>)^1/2	3.859