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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	-90.591912
Energy at 298.15K	-90.591738
HF Energy	-90.591912
Nuclear repulsion energy	17.385362

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'	3854	3843	100.61	144.08	0.23	0.37
2	A'	1250	1246	86.14	5.39	0.74	0.85
3	A'	363	361	163.63	8.16	0.67	0.80

Atom	x (Å)	y (Å)
O1	0.049	-0.378
Be2	0.049	1.030
H3	-0.585	-1.100

	O1	Be2	H3
O1		1.4077	0.9613
Be2	1.4077		2.2225
H3	0.9613	2.2225

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

using model chemistry: BLYP/cc-pVTZ

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	-90.591051
Energy at 298.15K
HF Energy	-90.591051
Nuclear repulsion energy	17.556195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3947	3935	158.49
2	Σ	1301	1297	116.35
3	Π	253i	253i	136.39
3	Π	253i	253i	136.39

Number	Element	Mulliken
1	O	-0.229
2	Be	0.038
3	H	0.191

	x	y	z	Total
	-1.020	-0.735	0.000	1.257
CHELPG
AIM
ESP

	x	y	z
x	5.128	0.171	0.000
y	0.171	4.605	0.000
z	0.000	0.000	4.868

<r²>	14.463
(<r²>)^1/2	3.803