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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	-90.579339
Energy at 298.15K	-90.579140
HF Energy	-90.579339
Nuclear repulsion energy	17.357459

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'	3964	3845	134.31	99.10	0.26	0.41
2	A'	1265	1227	81.60	6.98	0.40	0.57
3	A'	339	329	167.65	11.34	0.60	0.75

Atom	x (Å)	y (Å)
O1	0.049	-0.380
Be2	0.049	1.033
H3	-0.587	-1.096

	O1	Be2	H3
O1		1.4129	0.9579
Be2	1.4129		2.2220
H3	0.9579	2.2220

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

using model chemistry: B3LYPultrafine/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	-90.578623
Energy at 298.15K
HF Energy	-90.578623
Nuclear repulsion energy	17.507268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4066	3944	210.73
2	Σ	1321	1281	102.09
3	Π	226i	219i	147.12
3	Π	226i	219i	147.12

Number	Element	Mulliken
1	O	-0.153
2	Be	0.002
3	H	0.151

	x	y	z	Total
	-1.074	-0.814	0.000	1.348
CHELPG
AIM
ESP

	x	y	z
x	4.523	0.210	0.000
y	0.210	3.876	0.000
z	0.000	0.000	4.229

<r²>	14.327
(<r²>)^1/2	3.785