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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C*V	²Σ

	hartrees
Energy at 0K	-90.584120
Energy at 298.15K	-90.583589
HF Energy	-90.584120
Nuclear repulsion energy	17.475894

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'	4064	3912	164.33	146.82	0.22	0.36
2	A'	1281	1233	147.99	5.95	0.50	0.67
3	A'	106	102	196.62	2.80	0.52	0.68

Atom	x (Å)	y (Å)
O1	0.032	-0.364
Be2	0.032	1.034
H3	-0.382	-1.222

	O1	Be2	H3
O1		1.3987	0.9521
Be2	1.3987		2.2937
H3	0.9521	2.2937

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

using model chemistry: B3LYPultrafine/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	-90.584143
Energy at 298.15K	-90.583380
HF Energy	-90.584143
Nuclear repulsion energy	17.548541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4099	3946	196.58
2	Σ	1306	1258	165.16
3	Π	117	112	172.89
3	Π	117	112	172.89

Number	Element	Mulliken
1	O	-0.586
2	Be	0.208
3	H	0.378

	x	y	z	Total
	-0.796	-0.908	0.000	1.208
CHELPG
AIM
ESP

	x	y	z
x	4.811	0.025	0.000
y	0.025	4.565	0.000
z	0.000	0.000	4.704

<r²>	14.397
(<r²>)^1/2	3.794