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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	-90.553256
Energy at 298.15K	-90.553099
HF Energy	-90.553256
Nuclear repulsion energy	17.357830

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'	3935	3884	102.34	143.92	0.19	0.32
2	A'	1214	1198	105.38	4.47	0.74	0.85
3	A'	383	378	154.06	4.19	0.72	0.84

Atom	x (Å)	y (Å)
O1	0.050	-0.381
Be2	0.050	1.034
H3	-0.594	-1.086

	O1	Be2	H3
O1		1.4148	0.9549
Be2	1.4148		2.2157
H3	0.9549	2.2157

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-90.552144
Energy at 298.15K
HF Energy	-90.552144
Nuclear repulsion energy	17.545186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4033	3981	159.92
2	Σ	1268	1252	145.98
3	Π	297i	293i	124.29
3	Π	297i	293i	124.29

Number	Element	Mulliken
1	O	-0.318
2	Be	0.133
3	H	0.185

	x	y	z	Total
	-0.985	-0.601	0.000	1.153
CHELPG
AIM
ESP

	x	y	z
x	5.681	0.042	0.000
y	0.042	4.921	0.000
z	0.000	0.000	5.467

<r²>	14.515
(<r²>)^1/2	3.810