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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	-90.546215
Energy at 298.15K	-90.546019
HF Energy	-90.546215
Nuclear repulsion energy	17.365663

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'	4024	3856	148.74	84.54	0.25	0.41
2	A'	1262	1209	87.55	7.18	0.36	0.53
3	A'	342	328	168.99	12.52	0.59	0.74

Atom	x (Å)	y (Å)
O1	0.050	-0.381
Be2	0.050	1.033
H3	-0.596	-1.084

	O1	Be2	H3
O1		1.4142	0.9544
Be2	1.4142		2.2135
H3	0.9544	2.2135

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-90.545449
Energy at 298.15K
HF Energy	-90.545449
Nuclear repulsion energy	17.522520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4126	3954	230.91
2	Σ	1320	1265	109.96
3	Π	227i	218i	151.83
3	Π	227i	218i	151.83

Number	Element	Mulliken
1	O	-0.184
2	Be	0.026
3	H	0.158

	x	y	z	Total
	-1.099	-0.755	0.000	1.333
CHELPG
AIM
ESP

	x	y	z
x	4.546	0.198	0.000
y	0.198	3.767	0.000
z	0.000	0.000	4.228

<r²>	14.286
(<r²>)^1/2	3.780