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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	-90.516370
Energy at 298.15K	-90.516108
HF Energy	-90.441543
Nuclear repulsion energy	17.522200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4049	4049	153.87
2	A'	1284	1284	93.83
3	A'	285	285	194.67

Atom	x (Å)	y (Å)
O1	0.045	-0.373
Be2	0.045	1.025
H3	-0.545	-1.118

	O1	Be2	H3
O1		1.3976	0.9506
Be2	1.3976		2.2226
H3	0.9506	2.2226

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

using model chemistry: B2PLYP/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	-90.515972
Energy at 298.15K
HF Energy	-90.441241
Nuclear repulsion energy	17.675790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4128	4128	225.48
2	Σ	1330	1330	113.44
3	Π	173i	173i	174.41
3	Π	173i	173i	174.41

Number	Element	Mulliken
1	O	-0.570
2	Be	0.293
3	H	0.277

	x	y	z
x	4.534	0.190	0.000
y	0.190	3.911	0.000
z	0.000	0.000	4.276

<r²>	14.199
(<r²>)^1/2	3.768

	O1	Be2	H3
O1		1.3780	0.9458
Be2	1.3780		2.3238
H3	0.9458	2.3238