CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-349.685803
Energy at 298.15K	-349.698527
HF Energy	-349.685803
Nuclear repulsion energy	410.604337

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3107	19.10
2	A'	3224	3082	7.25
3	A'	3208	3066	10.41
4	A'	3151	3012	35.48
5	A'	3063	2928	56.21
6	A'	3058	2923	34.21
7	A'	3050	2916	5.86
8	A'	1692	1618	6.35
9	A'	1565	1496	16.00
10	A'	1554	1485	11.73
11	A'	1540	1472	1.15
12	A'	1532	1465	0.53
13	A'	1457	1392	5.59
14	A'	1405	1343	1.52
15	A'	1349	1290	0.23
16	A'	1268	1212	0.06
17	A'	1240	1185	0.12
18	A'	1145	1095	13.45
19	A'	1087	1039	0.80
20	A'	1078	1030	2.84
21	A'	1045	999	0.04
22	A'	1041	995	0.04
23	A'	961	918	0.40
24	A'	926	885	2.38
25	A'	847	810	1.41
26	A'	787	752	36.01
27	A'	735	703	43.46
28	A'	615	588	5.26
29	A'	521	498	8.81
30	A'	318	304	0.04
31	A'	285	272	0.63
32	A'	105	101	0.37
33	A"	3234	3091	38.71
34	A"	3209	3067	5.39
35	A"	3145	3006	55.21
36	A"	3115	2977	13.38
37	A"	3090	2954	0.64
38	A"	1670	1596	1.23
39	A"	1543	1475	9.37
40	A"	1521	1454	8.24
41	A"	1405	1343	0.33
42	A"	1398	1336	0.29
43	A"	1347	1288	0.21
44	A"	1282	1225	0.19
45	A"	1224	1170	0.07
46	A"	1158	1107	5.50
47	A"	1098	1049	1.02
48	A"	1009	965	0.02
49	A"	907	867	1.27
50	A"	885	846	0.04
51	A"	769	735	2.55
52	A"	654	625	0.05
53	A"	424	406	0.00
54	A"	350	334	0.07
55	A"	238	228	0.01
56	A"	88	84	0.01
57	A"	30	29	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41447.4 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 39619.5 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 PBE1PBE/6-31G

A	B	C
0.14534	0.02844	0.02543

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.743	1.205
C2	0.391	-2.140	1.208
C3	0.391	-2.843	0.000
C4	0.391	-2.140	-1.208
C5	0.391	-0.743	-1.205
C6	0.391	-0.025	0.000
C7	0.348	1.485	0.000
C8	-1.087	2.040	0.000
C9	-1.123	3.568	0.000
H10	0.395	-0.202	2.148
H11	0.395	-2.678	2.151
H12	0.394	-3.929	0.000
H13	0.395	-2.678	-2.151
H14	0.395	-0.202	-2.148
H15	0.879	1.869	0.881
H16	0.879	1.869	-0.881
H17	-1.619	1.652	-0.879
H18	-1.619	1.652	0.879
H19	-2.153	3.941	0.000
H20	-0.619	3.974	0.885
H21	-0.619	3.974	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.3970	2.4218	2.7882	2.4105	1.4029	2.5332	3.3733	4.7256	1.0875	2.1538	3.4066	3.8742	3.3971	2.6770	3.3787	3.7579	3.1438	5.4649	4.8344	5.2574
C2	1.3970		1.3977	2.4154	2.7882	2.4354	3.8209	4.5946	6.0278	2.1545	1.0861	2.1587	3.4017	3.8756	4.0519	4.5471	4.7723	4.3044	6.7015	6.2051	6.5407
C3	2.4218	1.3977		1.3977	2.4218	2.8185	4.3286	5.1017	6.5881	3.4052	2.1576	1.0857	2.1576	3.4052	4.8193	4.8193	5.0023	5.0023	7.2459	6.9485	6.9485
C4	2.7882	2.4154	1.3977		1.3970	2.4354	3.8209	4.5946	6.0278	3.8756	3.4017	2.1587	1.0861	2.1545	4.5471	4.0519	4.3044	4.7723	6.7015	6.5407	6.2051
C5	2.4105	2.7882	2.4218	1.3970		1.4029	2.5332	3.3733	4.7256	3.3971	3.8742	3.4066	2.1538	1.0875	3.3787	2.6770	3.1438	3.7579	5.4649	5.2574	4.8344
C6	1.4029	2.4354	2.8185	2.4354	1.4029		1.5105	2.5390	3.8992	2.1557	3.4154	3.9041	3.4154	2.1557	2.1456	2.1456	2.7616	2.7616	4.7119	4.2185	4.2185
C7	2.5332	3.8209	4.3286	3.8209	2.5332	1.5105		1.5382	2.5503	2.7317	4.6859	5.4142	4.6859	2.7317	1.0986	1.0986	2.1611	2.1611	3.5053	2.8132	2.8132
C8	3.3733	4.5946	5.1017	4.5946	3.3733	2.5390	1.5382		1.5293	3.4404	5.3923	6.1496	5.3923	3.4404	2.1612	2.1612	1.0984	1.0984	2.1801	2.1785	2.1785
C9	4.7256	6.0278	6.5881	6.0278	4.7256	3.8992	2.5503	1.5293		4.5972	6.7784	7.6494	6.7784	4.5972	2.7697	2.7697	2.1661	2.1661	1.0955	1.0967	1.0967
H10	1.0875	2.1545	3.4052	3.8756	3.3971	2.1557	2.7317	3.4404	4.5972		2.4762	4.3024	4.9617	4.2969	2.4755	3.7017	4.0818	3.0178	5.3172	4.4788	5.2602
H11	2.1538	1.0861	2.1576	3.4017	3.8742	3.4154	4.6859	5.3923	6.7784	2.4762		2.4887	4.3024	4.9617	4.7458	5.4870	5.6558	4.9420	7.4116	6.8467	7.3821
H12	3.4066	2.1587	1.0857	2.1587	3.4066	3.9041	5.4142	6.1496	7.6494	4.3024	2.4887		2.4887	4.3024	5.8851	5.8851	5.9979	5.9979	8.2721	8.0168	8.0168
H13	3.8742	3.4017	2.1576	1.0861	2.1538	3.4154	4.6859	5.3923	6.7784	4.9617	4.3024	2.4887		2.4762	5.4870	4.7458	4.9420	5.6558	7.4116	7.3821	6.8467
H14	3.3971	3.8756	3.4052	2.1545	1.0875	2.1557	2.7317	3.4404	4.5972	4.2969	4.9617	4.3024	2.4762		3.7017	2.4755	3.0178	4.0818	5.3172	5.2602	4.4788
H15	2.6770	4.0519	4.8193	4.5471	3.3787	2.1456	1.0986	2.1612	2.7697	2.4755	4.7458	5.8851	5.4870	3.7017		1.7628	3.0641	2.5078	3.7766	2.5832	3.1297
H16	3.3787	4.5471	4.8193	4.0519	2.6770	2.1456	1.0986	2.1612	2.7697	3.7017	5.4870	5.8851	4.7458	2.4755	1.7628		2.5078	3.0641	3.7766	3.1297	2.5832
H17	3.7579	4.7723	5.0023	4.3044	3.1438	2.7616	2.1611	1.0984	2.1661	4.0818	5.6558	5.9979	4.9420	3.0178	3.0641	2.5078		1.7582	2.5095	3.0833	2.5285
H18	3.1438	4.3044	5.0023	4.7723	3.7579	2.7616	2.1611	1.0984	2.1661	3.0178	4.9420	5.9979	5.6558	4.0818	2.5078	3.0641	1.7582		2.5095	2.5285	3.0833
H19	5.4649	6.7015	7.2459	6.7015	5.4649	4.7119	3.5053	2.1801	1.0955	5.3172	7.4116	8.2721	7.4116	5.3172	3.7766	3.7766	2.5095	2.5095		1.7718	1.7718
H20	4.8344	6.2051	6.9485	6.5407	5.2574	4.2185	2.8132	2.1785	1.0967	4.4788	6.8467	8.0168	7.3821	5.2602	2.5832	3.1297	3.0833	2.5285	1.7718		1.7710
H21	5.2574	6.5407	6.9485	6.2051	4.8344	4.2185	2.8132	2.1785	1.0967	5.2602	7.3821	8.0168	6.8467	4.4788	3.1297	2.5832	2.5285	3.0833	1.7718	1.7710

picture of n-propyl benzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.126	C1	C2	H11	119.789
C1	C6	C5	118.442	C1	C6	C7	120.765
C2	C1	C6	120.879	C2	C1	H10	119.750
C2	C3	C4	119.548	C2	C3	H12	120.226
C3	C2	H11	120.084	C3	C4	C5	120.126
C3	C4	H13	120.084	C4	C3	H12	120.226
C4	C5	C6	120.879	C4	C5	H14	119.750
C5	C4	H13	119.789	C5	C6	C7	120.765
C6	C1	H10	119.370	C6	C5	H14	119.370
C6	C7	C8	112.772	C6	C7	H15	109.634
C6	C7	H16	109.634	C7	C8	C9	112.481
C7	C8	H17	108.961	C7	C8	H18	108.961
C8	C7	H15	108.954	C8	C7	H16	108.954
C8	C9	H19	111.241	C8	C9	H20	111.039
C8	C9	H21	111.039	C9	C8	H17	109.958
C9	C8	H18	109.958	H15	C7	H16	106.705
H17	C8	H18	106.326	H19	C9	H20	107.841
H19	C9	H21	107.841	H20	C9	H21	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.171
3	C	-0.167
4	C	-0.171
5	C	-0.180
6	C	0.068
7	C	-0.381
8	C	-0.304
9	C	-0.493
10	H	0.162
11	H	0.166
12	H	0.166
13	H	0.166
14	H	0.162
15	H	0.166
16	H	0.166
17	H	0.167
18	H	0.167
19	H	0.165
20	H	0.162
21	H	0.162

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

	x	y	z	Total
	-0.133	0.336	0.000	0.361
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.648	-0.151	0.000
y	-0.151	-51.359	0.000
z	0.000	0.000	-50.879

Traceless
	x	y	z
x	-7.530	-0.151	0.000
y	-0.151	3.405	0.000
z	0.000	0.000	4.125

Polar
3z²-r²	8.249
x²-y²	-7.290
xy	-0.151
xz	0.000
yz	0.000

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

	x	y	z
x	7.427	-0.947	0.000
y	-0.947	17.523	0.000
z	0.000	0.000	13.872

<r²> (average value of r²) Å²

<r²>	438.998
(<r²>)^1/2	20.952

All results from a given calculation for C₉H₁₂ (n-propyl benzene)

using model chemistry: PBE1PBE/6-31G

States and conformations

	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 C9H12 (n-propyl benzene)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₉H₁₂ (n-propyl benzene)