CCCBDB calculation results Page

using model chemistry: HF/CEP-121G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C3H)

Jump to S1C2

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-50.855406
Energy at 298.15K
HF Energy	-50.855406
Nuclear repulsion energy	54.507074

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-50.855406
Energy at 298.15K
HF Energy	-50.855406
Nuclear repulsion energy	54.508800

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	4372	3989	0.00	131.73	0.11	0.20
2	A₁'	754	688	0.00	4.58	0.06	0.12
3	A₂'	189	172	0.00	0.00	0.00	0.00
4	A₂"	552	503	1240.22	0.00	0.00	0.00
5	A₂"	319	291	9.84	0.00	0.00	0.00
6	E'	4369	3987	258.75	44.17	0.75	0.86
6	E'	4369	3987	258.75	44.17	0.75	0.86
7	E'	994	907	299.68	0.33	0.75	0.86
7	E'	994	907	299.68	0.33	0.75	0.86
8	E'	402	367	524.59	0.00	0.75	0.86
8	E'	402	367	524.59	0.00	0.75	0.86
9	E'	281	256	0.81	1.68	0.75	0.86
9	E'	281	256	0.81	1.68	0.75	0.86
10	E"	458	418	0.00	0.03	0.75	0.86
10	E"	458	418	0.00	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 9597.1 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 8757.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G

A	B	C
0.21990	0.21990	0.10995

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)
Al1	0.000	0.000
O2	0.000	1.664
O3	1.441	-0.832
O4	-1.441	-0.832
H5	0.000	2.598
H6	2.250	-1.299
H7	-2.250	-1.299

Atom - Atom Distances (Å)

	Al1	O2	O3	O4	H5	H6	H7
Al1		1.6643	1.6643	1.6643	2.5975	2.5975	2.5975
O2	1.6643		2.8827	2.8827	0.9332	3.7203	3.7203
O3	1.6643	2.8827		2.8827	3.7203	0.9332	3.7203
O4	1.6643	2.8827	2.8827		3.7203	3.7203	0.9332
H5	2.5975	0.9332	3.7203	3.7203		4.4991	4.4991
H6	2.5975	3.7203	0.9332	3.7203	4.4991		4.4991
H7	2.5975	3.7203	3.7203	0.9332	4.4991	4.4991

picture of Aluminum hydroxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Al1	O2	H5	180.000	Al1	O3	H6	180.000
Al1	O4	H7	180.000	O2	Al1	O3	120.000
O2	Al1	O4	120.000	O3	Al1	O4	120.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	Al	2.179
2	O	-1.190
3	O	-1.190
4	O	-1.190
5	H	0.463
6	H	0.463
7	H	0.463

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.551	0.000	0.000
y	0.000	-22.551	0.000
z	0.000	0.000	-25.466

Traceless
	x	y	z
x	1.457	0.000	0.000
y	0.000	1.457	0.000
z	0.000	0.000	-2.914

Polar
3z²-r²	-5.829
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.119	0.000	0.000
y	0.000	3.119	0.000
z	0.000	0.000	1.947

<r²> (average value of r²) Å²

<r²>	84.794
(<r²>)^1/2	9.208

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for H3AlO3 (Aluminum hydroxide)

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (C3H)

Conformer 2 ()

All results from a given calculation for H₃AlO₃ (Aluminum hydroxide)