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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	-90.467005
Energy at 298.15K	-90.466619
HF Energy	-90.467005
Nuclear repulsion energy	17.481646

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'	4107	3924	167.32	120.79	0.21	0.35
2	A'	1278	1221	144.45	5.17	0.65	0.79
3	A'	196	187	199.33	4.21	0.50	0.67

Atom	x (Å)	y (Å)
O1	0.038	-0.369
Be2	0.038	1.032
H3	-0.458	-1.179

	O1	Be2	H3
O1		1.4006	0.9499
Be2	1.4006		2.2656
H3	0.9499	2.2656

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

using model chemistry: PBE1PBE/6-31+G**

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	-90.466958
Energy at 298.15K	-90.466098
HF Energy	-90.466958
Nuclear repulsion energy	17.585711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4157	3971	213.90
2	Σ	1315	1256	168.42
3	Π	89	85	175.02
3	Π	89	85	175.01

Number	Element	Mulliken
1	O	-0.616
2	Be	0.235
3	H	0.381

	x	y	z	Total
	-0.950	-0.830	0.000	1.261
CHELPG
AIM
ESP

	x	y	z
x	4.842	0.033	0.000
y	0.033	4.426	0.000
z	0.000	0.000	4.682

<r²>	14.347
(<r²>)^1/2	3.788