CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-349.777529
Energy at 298.15K	-349.789825
HF Energy	-349.777529
Nuclear repulsion energy	409.243939

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3088	25.34
2	A'	3098	3066	7.07
3	A'	3082	3050	13.13
4	A'	3037	3005	40.71
5	A'	2964	2933	80.69
6	A'	2960	2929	15.77
7	A'	2950	2919	8.53
8	A'	1610	1593	6.42
9	A'	1489	1474	13.19
10	A'	1477	1461	9.89
11	A'	1460	1445	0.73
12	A'	1448	1433	0.24
13	A'	1372	1357	3.05
14	A'	1336	1322	1.67
15	A'	1272	1259	0.38
16	A'	1199	1186	0.52
17	A'	1172	1159	0.18
18	A'	1082	1071	9.63
19	A'	1033	1022	1.93
20	A'	1028	1017	2.27
21	A'	991	981	0.17
22	A'	942	932	0.03
23	A'	889	880	0.26
24	A'	871	861	2.32
25	A'	804	796	0.23
26	A'	735	727	24.04
27	A'	688	681	47.24
28	A'	580	574	5.16
29	A'	491	486	9.69
30	A'	302	299	0.02
31	A'	268	266	0.65
32	A'	99	98	0.38
33	A"	3107	3075	48.72
34	A"	3083	3051	8.81
35	A"	3030	2998	64.22
36	A"	3002	2970	14.80
37	A"	2979	2948	1.09
38	A"	1589	1573	0.97
39	A"	1468	1452	8.65
40	A"	1447	1432	6.79
41	A"	1352	1338	0.14
42	A"	1321	1307	0.47
43	A"	1290	1277	0.21
44	A"	1216	1204	0.34
45	A"	1152	1140	0.04
46	A"	1095	1084	5.38
47	A"	1044	1033	1.38
48	A"	912	903	0.00
49	A"	852	843	0.86
50	A"	815	807	0.04
51	A"	723	716	1.77
52	A"	617	610	0.04
53	A"	397	393	0.00
54	A"	335	331	0.07
55	A"	234	232	0.00
56	A"	86	85	0.01
57	A"	38	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39515.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 39104.2 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 PBEPBE/6-311G*

A	B	C
0.14471	0.02823	0.02525

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.748	1.207
C2	0.390	-2.148	1.210
C3	0.390	-2.854	0.000
C4	0.390	-2.148	-1.210
C5	0.390	-0.748	-1.207
C6	0.390	-0.027	0.000
C7	0.349	1.488	0.000
C8	-1.086	2.052	0.000
C9	-1.121	3.585	0.000
H10	0.396	-0.205	2.158
H11	0.395	-2.690	2.160
H12	0.394	-3.947	0.000
H13	0.395	-2.690	-2.160
H14	0.396	-0.205	-2.158
H15	0.887	1.872	0.883
H16	0.887	1.872	-0.883
H17	-1.625	1.664	-0.881
H18	-1.625	1.664	0.881
H19	-2.155	3.962	0.000
H20	-0.616	3.996	0.888
H21	-0.616	3.996	-0.888

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		1.4001	2.4270	2.7926	2.4133	1.4059	2.5412	3.3875	4.7449	1.0952	2.1631	3.4192	3.8865	3.4078	2.6867	3.3886	3.7730	3.1597	5.4883	4.8606	5.2831
C2	1.4001		1.4005	2.4194	2.7926	2.4422	3.8323	4.6133	6.0509	2.1622	1.0939	2.1680	3.4131	3.8878	4.0643	4.5600	4.7919	4.3243	6.7289	6.2348	6.5704
C3	2.4270	1.4005		1.4005	2.4270	2.8272	4.3420	5.1229	6.6135	3.4165	2.1664	1.0935	2.1664	3.4165	4.8338	4.8338	5.0244	5.0244	7.2757	6.9805	6.9805
C4	2.7926	2.4194	1.4005		1.4001	2.4422	3.8323	4.6133	6.0509	3.8878	3.4131	2.1680	1.0939	2.1622	4.5600	4.0643	4.3243	4.7919	6.7289	6.5704	6.2348
C5	2.4133	2.7926	2.4270	1.4001		1.4059	2.5412	3.3875	4.7449	3.4078	3.8865	3.4192	2.1631	1.0952	3.3886	2.6867	3.1597	3.7730	5.4883	5.2831	4.8606
C6	1.4059	2.4422	2.8272	2.4422	1.4059		1.5152	2.5493	3.9148	2.1650	3.4290	3.9207	3.4290	2.1650	2.1527	2.1527	2.7736	2.7736	4.7315	4.2410	4.2410
C7	2.5412	3.8323	4.3420	3.8323	2.5412	1.5152		1.5421	2.5609	2.7428	4.7033	5.4355	4.7033	2.7428	1.1035	1.1035	2.1687	2.1687	3.5202	2.8307	2.8307
C8	3.3875	4.6133	5.1229	4.6133	3.3875	2.5493	1.5421		1.5334	3.4562	5.4169	6.1789	5.4169	3.4562	2.1695	2.1695	1.1030	1.1030	2.1891	2.1890	2.1890
C9	4.7449	6.0509	6.6135	6.0509	4.7449	3.9148	2.5609	1.5334		4.6172	6.8069	7.6829	6.8069	4.6172	2.7831	2.7831	2.1725	2.1725	1.1004	1.1015	1.1015
H10	1.0952	2.1622	3.4165	3.8878	3.4078	2.1650	2.7428	3.4562	4.6172		2.4848	4.3199	4.9817	4.3152	2.4858	3.7154	4.0999	3.0341	5.3411	4.5042	5.2870
H11	2.1631	1.0939	2.1664	3.4131	3.8865	3.4290	4.7033	5.4169	6.8069	2.4848		2.4996	4.3204	4.9817	4.7628	5.5062	5.6818	4.9669	7.4444	6.8808	7.4175
H12	3.4192	2.1680	1.0935	2.1680	3.4192	3.9207	5.4355	6.1789	7.6829	4.3199	2.4996		2.4996	4.3199	5.9071	5.9071	6.0279	6.0279	8.3101	8.0568	8.0568
H13	3.8865	3.4131	2.1664	1.0939	2.1631	3.4290	4.7033	5.4169	6.8069	4.9817	4.3204	2.4996		2.4848	5.5062	4.7628	4.9669	5.6818	7.4444	7.4175	6.8808
H14	3.4078	3.8878	3.4165	2.1622	1.0952	2.1650	2.7428	3.4562	4.6172	4.3152	4.9817	4.3199	2.4848		3.7154	2.4858	3.0341	4.0999	5.3411	5.2870	4.5042
H15	2.6867	4.0643	4.8338	4.5600	3.3886	2.1527	1.1035	2.1695	2.7831	2.4858	4.7628	5.9071	5.5062	3.7154		1.7669	3.0767	2.5205	3.7948	2.6021	3.1479
H16	3.3886	4.5600	4.8338	4.0643	2.6867	2.1527	1.1035	2.1695	2.7831	3.7154	5.5062	5.9071	4.7628	2.4858	1.7669		2.5205	3.0767	3.7948	3.1479	2.6021
H17	3.7730	4.7919	5.0244	4.3243	3.1597	2.7736	2.1687	1.1030	2.1725	4.0999	5.6818	6.0279	4.9669	3.0341	3.0767	2.5205		1.7620	2.5180	3.0965	2.5414
H18	3.1597	4.3243	5.0244	4.7919	3.7730	2.7736	2.1687	1.1030	2.1725	3.0341	4.9669	6.0279	5.6818	4.0999	2.5205	3.0767	1.7620		2.5180	2.5414	3.0965
H19	5.4883	6.7289	7.2757	6.7289	5.4883	4.7315	3.5202	2.1891	1.1004	5.3411	7.4444	8.3101	7.4444	5.3411	3.7948	3.7948	2.5180	2.5180		1.7769	1.7769
H20	4.8606	6.2348	6.9805	6.5704	5.2831	4.2410	2.8307	2.1890	1.1015	4.5042	6.8808	8.0568	7.4175	5.2870	2.6021	3.1479	3.0965	2.5414	1.7769		1.7762
H21	5.2831	6.5704	6.9805	6.2348	4.8606	4.2410	2.8307	2.1890	1.1015	5.2870	7.4175	8.0568	6.8808	4.5042	3.1479	2.6021	2.5414	3.0965	1.7769	1.7762

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	120.132	C1	C2	H11	119.793
C1	C6	C5	118.249	C1	C6	C7	120.864
C2	C1	C6	121.001	C2	C1	H10	119.613
C2	C3	C4	119.486	C2	C3	H12	120.257
C3	C2	H11	120.075	C3	C4	C5	120.132
C3	C4	H13	120.075	C4	C3	H12	120.257
C4	C5	C6	121.001	C4	C5	H14	119.613
C5	C4	H13	119.793	C5	C6	C7	120.864
C6	C1	H10	119.386	C6	C5	H14	119.386
C6	C7	C8	112.989	C6	C7	H15	109.581
C6	C7	H16	109.581	C7	C8	C9	112.749
C7	C8	H17	109.016	C7	C8	H18	109.016
C8	C7	H15	109.048	C8	C7	H16	109.048
C8	C9	H19	111.375	C8	C9	H20	111.301
C8	C9	H21	111.301	C9	C8	H17	109.908
C9	C8	H18	109.908	H15	C7	H16	106.375
H17	C8	H18	106.015	H19	C9	H20	107.601
H19	C9	H21	107.601	H20	C9	H21	107.462

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.193
2	C	-0.189
3	C	-0.184
4	C	-0.189
5	C	-0.193
6	C	0.086
7	C	-0.513
8	C	-0.403
9	C	-0.642
10	H	0.177
11	H	0.184
12	H	0.184
13	H	0.184
14	H	0.177
15	H	0.219
16	H	0.219
17	H	0.216
18	H	0.216
19	H	0.218
20	H	0.213
21	H	0.213

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

	x	y	z	Total
	-0.135	0.302	0.000	0.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.669	-0.153	0.000
y	-0.153	-52.618	0.000
z	0.000	0.000	-51.723

Traceless
	x	y	z
x	-7.499	-0.153	0.000
y	-0.153	3.079	0.000
z	0.000	0.000	4.420

Polar
3z²-r²	8.840
x²-y²	-7.052
xy	-0.153
xz	0.000
yz	0.000

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

	x	y	z
x	9.232	-1.192	0.000
y	-1.192	19.770	0.000
z	0.000	0.000	15.119

<r²> (average value of r²) Å²

<r²>	442.591
(<r²>)^1/2	21.038

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

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

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