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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	-90.478902
Energy at 298.15K	-90.478681
HF Energy	-90.478902
Nuclear repulsion energy	17.569293

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'	4068	3899	126.09	93.12	0.27	0.42
2	A'	1295	1241	99.92	5.34	0.71	0.83
3	A'	319	306	215.38	11.29	0.60	0.75

Atom	x (Å)	y (Å)
O1	0.042	-0.369
Be2	0.042	1.024
H3	-0.506	-1.143

	O1	Be2	H3
O1		1.3929	0.9482
Be2	1.3929		2.2347
H3	0.9482	2.2347

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

using model chemistry: PBE1PBE/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	-90.478402
Energy at 298.15K
HF Energy	-90.478402
Nuclear repulsion energy	17.708596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4141	3969	181.08
2	Σ	1335	1279	116.44
3	Π	225i	215i	198.85
3	Π	225i	215i	198.85

Number	Element	Mulliken
1	O	-0.735
2	Be	0.299
3	H	0.436

	x	y	z	Total
	-1.095	-1.012	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	4.553	0.164	0.000
y	0.164	3.893	0.000
z	0.000	0.000	4.330

<r²>	14.193
(<r²>)^1/2	3.767