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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C*V	²Σ

	hartrees
Energy at 0K	-89.606100
Energy at 298.15K	-89.605913
HF Energy	-89.606100
Nuclear repulsion energy	17.546664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4175	3793	203.20
2	Σ	1445	1313	115.15
3	Π	315	286	267.37
3	Π	315	286	267.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.356
Be2	0.000	0.000	-1.036
H3	0.000	0.000	1.301

	O1	Be2	H3
O1		1.3920	0.9458
Be2	1.3920		2.3378
H3	0.9458	2.3378

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

using model chemistry: ROHF/3-21G*

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	-89.606660
Energy at 298.15K	-89.606487
HF Energy	-89.606660
Nuclear repulsion energy	17.545783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4172	3790	206.27
2	Σ	1445	1313	112.73
3	Π	321	292	266.95
3	Π	321	292	266.95

Number	Element	Mulliken
1	O	-0.838
2	Be	0.408
3	H	0.430

	x	y	z	Total
	0.000	0.000	1.589	1.589
CHELPG
AIM
ESP

<r²>	14.142
(<r²>)^1/2	3.761

	O1	Be2	H3
O1		1.3920	0.9460
Be2	1.3920		2.3379
H3	0.9460	2.3379