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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	-90.597760
Energy at 298.15K	-90.597522
HF Energy	-90.597760
Nuclear repulsion energy	17.556112

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'	4015	3880	118.32	108.72	0.27	0.43
2	A'	1294	1250	96.67	5.18	0.74	0.85
3	A'	305	295	213.98	9.97	0.62	0.76

Atom	x (Å)	y (Å)
O1	0.040	-0.367
Be2	0.040	1.025
H3	-0.486	-1.160

	O1	Be2	H3
O1		1.3922	0.9511
Be2	1.3922		2.2470
H3	0.9511	2.2470

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

using model chemistry: B3LYPultrafine/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	-90.597344
Energy at 298.15K
HF Energy	-90.597344
Nuclear repulsion energy	17.684466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4085	3947	168.21
2	Σ	1329	1284	110.86
3	Π	217i	210i	194.78
3	Π	217i	210i	194.78

Number	Element	Mulliken
1	O	-0.704
2	Be	0.278
3	H	0.426

	x	y	z	Total
	-1.048	-1.051	0.000	1.484
CHELPG
AIM
ESP

	x	y	z
x	4.499	0.167	0.000
y	0.167	3.999	0.000
z	0.000	0.000	4.303

<r²>	14.233
(<r²>)^1/2	3.773