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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	-90.567495
Energy at 298.15K	-90.567264
HF Energy	-90.567495
Nuclear repulsion energy	17.494070

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'	4104	3926	151.47	79.99	0.24	0.39
2	A'	1260	1205	112.22	5.27	0.58	0.73
3	A'	312	298	190.61	13.36	0.59	0.74

Atom	x (Å)	y (Å)
O1	0.044	-0.373
Be2	0.044	1.029
H3	-0.527	-1.129

	O1	Be2	H3
O1		1.4019	0.9478
Be2	1.4019		2.2325
H3	0.9478	2.2325

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

using model chemistry: wB97X-D/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	-90.567008
Energy at 298.15K
HF Energy	-90.567008
Nuclear repulsion energy	17.625444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4178	3996	215.93
2	Σ	1286	1230	135.16
3	Π	214i	204i	175.34
3	Π	214i	204i	175.34

Number	Element	Mulliken
1	O	-0.544
2	Be	0.265
3	H	0.280

	x	y	z	Total
	-1.062	-0.864	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	4.656	0.181	0.000
y	0.181	3.823	0.000
z	0.000	0.000	4.406

<r²>	14.281
(<r²>)^1/2	3.779