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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	-90.123937
Energy at 298.15K	-90.123717
HF Energy	-90.123937
Nuclear repulsion energy	17.677979

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'	4332	3936	186.76	63.67	0.25	0.40
2	A'	1318	1197	139.70	2.56	0.75	0.86
3	A'	317	288	216.93	15.26	0.61	0.76

Atom	x (Å)	y (Å)
O1	0.042	-0.370
Be2	0.042	1.020
H3	-0.509	-1.122

	O1	Be2	H3
O1		1.3900	0.9328
Be2	1.3900		2.2123
H3	0.9328	2.2123

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

using model chemistry: HF/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	-90.123473
Energy at 298.15K
HF Energy	-90.123473
Nuclear repulsion energy	17.818393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4408	4005	266.39
2	Σ	1357	1233	166.11
3	Π	219i	199i	205.70
3	Π	219i	199i	205.70

Number	Element	Mulliken
1	O	-0.658
2	Be	0.375
3	H	0.283

	x	y	z	Total
	-1.105	-0.752	0.000	1.337
CHELPG
AIM
ESP

	x	y	z
x	4.377	0.198	0.000
y	0.198	3.317	0.000
z	0.000	0.000	4.121

<r²>	14.107
(<r²>)^1/2	3.756