CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-194.298170
Energy at 298.15K
HF Energy	-194.298170
Nuclear repulsion energy	133.272862

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 M06-2X/6-311G*

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	3873	3873	19.81	108.90	0.32	0.49
2	A	3165	3165	21.38	39.41	0.75	0.86
3	A	3140	3140	46.34	53.81	0.57	0.73
4	A	3113	3113	19.22	89.87	0.71	0.83
5	A	3077	3077	55.09	93.18	0.10	0.17
6	A	3072	3072	20.35	131.64	0.03	0.05
7	A	3051	3051	43.60	88.09	0.75	0.86
8	A	3016	3016	62.86	106.15	0.13	0.22
9	A	1547	1547	2.78	4.58	0.73	0.84
10	A	1532	1532	9.53	6.25	0.75	0.86
11	A	1518	1518	9.61	14.36	0.75	0.86
12	A	1496	1496	3.50	12.49	0.71	0.83
13	A	1475	1475	2.82	2.02	0.13	0.23
14	A	1428	1428	5.89	1.19	0.58	0.73
15	A	1390	1390	0.90	1.43	0.69	0.82
16	A	1343	1343	29.89	12.19	0.74	0.85
17	A	1289	1289	1.55	7.07	0.75	0.86
18	A	1262	1262	49.96	3.48	0.59	0.74
19	A	1175	1175	9.54	0.62	0.21	0.35
20	A	1148	1148	15.45	4.81	0.57	0.73
21	A	1089	1089	42.59	2.78	0.67	0.81
22	A	1010	1010	32.41	4.37	0.75	0.86
23	A	936	936	2.68	0.23	0.64	0.78
24	A	887	887	3.07	10.12	0.16	0.28
25	A	784	784	0.60	0.46	0.64	0.78
26	A	486	486	9.50	0.22	0.47	0.64
27	A	336	336	11.54	0.41	0.48	0.65
28	A	268	268	125.73	3.98	0.73	0.84
29	A	239	239	9.15	0.16	0.70	0.82
30	A	150	150	8.78	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24146.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24146.9 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 M06-2X/6-311G*

A	B	C
0.47537	0.17554	0.14701

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.514	-0.521	0.128
C2	-0.633	0.653	-0.285
C3	0.766	0.548	0.291
O4	1.353	-0.638	-0.218
H5	-2.508	-0.450	-0.318
H6	-1.636	-0.554	1.214
H7	-1.062	-1.462	-0.187
H8	-0.549	0.694	-1.375
H9	-1.076	1.600	0.039
H10	0.714	0.516	1.389
H11	1.359	1.427	0.006
H12	2.223	-0.751	0.173

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5256	2.5245	2.8902	1.0914	1.0937	1.0900	2.1609	2.1675	2.7621	3.4739	3.7444
C2	1.5256		1.5169	2.3693	2.1759	2.1711	2.1604	1.0940	1.0943	2.1526	2.1566	3.2147
C3	2.5245	1.5169		1.4180	3.4770	2.8004	2.7594	2.1279	2.1363	1.0994	1.0976	1.9550
O4	2.8902	2.3693	1.4180		3.8666	3.3157	2.5519	2.5942	3.3124	2.0792	2.0774	0.9605
H5	1.0914	2.1759	3.4770	3.8666		1.7658	1.7695	2.5032	2.5255	3.7715	4.3107	4.7657
H6	1.0937	2.1711	2.8004	3.3157	1.7658		1.7657	3.0737	2.5166	2.5881	3.7893	4.0021
H7	1.0900	2.1604	2.7594	2.5519	1.7695	1.7657		2.5148	3.0698	3.0903	3.7745	3.3805
H8	2.1609	1.0940	2.1279	2.5942	2.5032	3.0737	2.5148		1.7602	3.0438	2.4667	3.4879
H9	2.1675	1.0943	2.1363	3.3124	2.5255	2.5166	3.0698	1.7602		2.4895	2.4414	4.0526
H10	2.7621	2.1526	1.0994	2.0792	3.7715	2.5881	3.0903	3.0438	2.4895		1.7773	2.3155
H11	3.4739	2.1566	1.0976	2.0774	4.3107	3.7893	3.7745	2.4667	2.4414	1.7773		2.3488
H12	3.7444	3.2147	1.9550	0.9605	4.7657	4.0021	3.3805	3.4879	4.0526	2.3155	2.3488

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.143	C1	C2	H8	110.069
C1	C2	H9	110.567	C2	C1	H5	111.414
C2	C1	H6	110.897	C2	C1	H7	110.262
C2	C3	O4	107.619	C2	C3	H10	109.691
C2	C3	H11	110.116	C3	C2	H8	108.084
C3	C2	H9	108.711	C3	O4	H12	109.050
O4	C3	H10	110.731	O4	C3	H11	110.701
H5	C1	H6	107.818	H5	C1	H7	108.416
H6	C1	H7	107.914	H8	C2	H9	107.103
H10	C3	H11	107.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.668
2	C	-0.478
3	C	-0.209
4	O	-0.590
5	H	0.225
6	H	0.215
7	H	0.247
8	H	0.234
9	H	0.220
10	H	0.197
11	H	0.207
12	H	0.399

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

	x	y	z	Total
	0.907	0.943	1.064	1.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.671	-0.351	2.045
y	-0.351	-27.362	-0.614
z	2.045	-0.614	-27.067

Traceless
	x	y	z
x	4.543	-0.351	2.045
y	-0.351	-2.493	-0.614
z	2.045	-0.614	-2.050

Polar
3z²-r²	-4.100
x²-y²	4.691
xy	-0.351
xz	2.045
yz	-0.614

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

	x	y	z
x	6.262	0.052	0.147
y	0.052	5.571	-0.007
z	0.147	-0.007	5.262

<r²> (average value of r²) Å²

<r²>	93.973
(<r²>)^1/2	9.694

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7OH (1-Propanol)

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)