CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-349.725359
Energy at 298.15K	-349.737650
HF Energy	-349.725359
Nuclear repulsion energy	408.684214

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3096	19.12
2	A'	3117	3075	4.24
3	A'	3102	3059	10.73
4	A'	3062	3020	30.90
5	A'	2979	2938	65.41
6	A'	2975	2934	13.34
7	A'	2963	2922	10.55
8	A'	1618	1596	6.28
9	A'	1493	1472	11.26
10	A'	1473	1453	4.84
11	A'	1457	1437	0.18
12	A'	1446	1426	0.35
13	A'	1371	1353	1.01
14	A'	1337	1319	2.23
15	A'	1268	1251	1.88
16	A'	1198	1182	1.67
17	A'	1172	1156	0.14
18	A'	1081	1067	9.14
19	A'	1035	1021	1.88
20	A'	1030	1016	1.06
21	A'	987	973	0.31
22	A'	953	940	0.02
23	A'	893	881	0.10
24	A'	876	864	2.17
25	A'	804	793	0.26
26	A'	737	727	24.07
27	A'	691	682	25.51
28	A'	578	570	3.73
29	A'	492	485	5.72
30	A'	302	298	0.05
31	A'	269	265	0.52
32	A'	100	98	0.23
33	A"	3126	3083	35.32
34	A"	3103	3060	6.82
35	A"	3053	3011	45.89
36	A"	3022	2981	16.87
37	A"	3001	2960	1.01
38	A"	1597	1575	0.76
39	A"	1462	1442	5.49
40	A"	1449	1429	5.82
41	A"	1366	1347	0.18
42	A"	1314	1296	0.53
43	A"	1283	1265	0.18
44	A"	1213	1196	0.23
45	A"	1152	1136	0.03
46	A"	1096	1081	4.79
47	A"	1043	1028	0.63
48	A"	927	914	0.01
49	A"	851	839	0.95
50	A"	826	814	0.03
51	A"	727	717	1.88
52	A"	615	606	0.02
53	A"	399	394	0.00
54	A"	334	330	0.04
55	A"	238	235	0.01
56	A"	88	86	0.01
57	A"	31	31	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39656.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 39112.7 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/6-31G**

A	B	C
0.14415	0.02817	0.02519

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.748	1.209
C2	0.391	-2.151	1.212
C3	0.391	-2.858	0.000
C4	0.391	-2.151	-1.212
C5	0.391	-0.748	-1.209
C6	0.391	-0.026	0.000
C7	0.349	1.491	0.000
C8	-1.088	2.055	0.000
C9	-1.124	3.589	0.000
H10	0.396	-0.204	2.160
H11	0.396	-2.693	2.164
H12	0.395	-3.953	0.000
H13	0.396	-2.693	-2.164
H14	0.396	-0.204	-2.160
H15	0.886	1.876	0.885
H16	0.886	1.876	-0.885
H17	-1.626	1.666	-0.882
H18	-1.626	1.666	0.882
H19	-2.159	3.965	0.000
H20	-0.618	4.000	0.889
H21	-0.618	4.000	-0.889

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		1.4029	2.4320	2.7989	2.4189	1.4089	2.5451	3.3922	4.7508	1.0958	2.1660	3.4247	3.8933	3.4134	2.6901	3.3940	3.7778	3.1627	5.4943	4.8645	5.2883
C2	1.4029		1.4035	2.4249	2.7989	2.4470	3.8387	4.6203	6.0594	2.1660	1.0945	2.1712	3.4192	3.8947	4.0707	4.5677	4.7986	4.3298	6.7372	6.2415	6.5779
C3	2.4320	1.4035		1.4035	2.4320	2.8326	4.3492	5.1308	6.6229	3.4226	2.1699	1.0941	2.1699	3.4226	4.8417	4.8417	5.0313	5.0313	7.2848	6.9886	6.9886
C4	2.7989	2.4249	1.4035		1.4029	2.4470	3.8387	4.6203	6.0594	3.8947	3.4192	2.1712	1.0945	2.1660	4.5677	4.0707	4.3298	4.7986	6.7372	6.5779	6.2415
C5	2.4189	2.7989	2.4320	1.4029		1.4089	2.5451	3.3922	4.7508	3.4134	3.8933	3.4247	2.1660	1.0958	3.3940	2.6901	3.1627	3.7778	5.4943	5.2883	4.8645
C6	1.4089	2.4470	2.8326	2.4470	1.4089		1.5170	2.5523	3.9193	2.1676	3.4343	3.9267	3.4343	2.1676	2.1553	2.1553	2.7760	2.7760	4.7364	4.2441	4.2441
C7	2.5451	3.8387	4.3492	3.8387	2.5451	1.5170		1.5437	2.5638	2.7459	4.7101	5.4433	4.7101	2.7459	1.1046	1.1046	2.1701	2.1701	3.5238	2.8321	2.8321
C8	3.3922	4.6203	5.1308	4.6203	3.3922	2.5523	1.5437		1.5346	3.4596	5.4242	6.1874	5.4242	3.4596	2.1705	2.1705	1.1042	1.1042	2.1907	2.1897	2.1897
C9	4.7508	6.0594	6.6229	6.0594	4.7508	3.9193	2.5638	1.5346		4.6219	6.8156	7.6928	6.8156	4.6219	2.7854	2.7854	2.1745	2.1745	1.1016	1.1027	1.1027
H10	1.0958	2.1660	3.4226	3.8947	3.4134	2.1676	2.7459	3.4596	4.6219		2.4892	4.3266	4.9891	4.3205	2.4880	3.7202	4.1038	3.0358	5.3460	4.5068	5.2911
H11	2.1660	1.0945	2.1699	3.4192	3.8933	3.4343	4.7101	5.4242	6.8156	2.4892		2.5035	4.3271	4.9891	4.7694	5.5144	5.6889	4.9726	7.4528	6.8877	7.4255
H12	3.4247	2.1712	1.0941	2.1712	3.4247	3.9267	5.4433	6.1874	7.6928	4.3266	2.5035		2.5035	4.3266	5.9156	5.9156	6.0354	6.0354	8.3197	8.0654	8.0654
H13	3.8933	3.4192	2.1699	1.0945	2.1660	3.4343	4.7101	5.4242	6.8156	4.9891	4.3271	2.5035		2.4892	5.5144	4.7694	4.9726	5.6889	7.4528	7.4255	6.8877
H14	3.4134	3.8947	3.4226	2.1660	1.0958	2.1676	2.7459	3.4596	4.6219	4.3205	4.9891	4.3266	2.4892		3.7202	2.4880	3.0358	4.1038	5.3460	5.2911	4.5068
H15	2.6901	4.0707	4.8417	4.5677	3.3940	2.1553	1.1046	2.1705	2.7854	2.4880	4.7694	5.9156	5.5144	3.7202		1.7705	3.0785	2.5204	3.7978	2.6022	3.1497
H16	3.3940	4.5677	4.8417	4.0707	2.6901	2.1553	1.1046	2.1705	2.7854	3.7202	5.5144	5.9156	4.7694	2.4880	1.7705		2.5204	3.0785	3.7978	3.1497	2.6022
H17	3.7778	4.7986	5.0313	4.3298	3.1627	2.7760	2.1701	1.1042	2.1745	4.1038	5.6889	6.0354	4.9726	3.0358	3.0785	2.5204		1.7650	2.5203	3.0987	2.5421
H18	3.1627	4.3298	5.0313	4.7986	3.7778	2.7760	2.1701	1.1042	2.1745	3.0358	4.9726	6.0354	5.6889	4.1038	2.5204	3.0785	1.7650		2.5203	2.5421	3.0987
H19	5.4943	6.7372	7.2848	6.7372	5.4943	4.7364	3.5238	2.1907	1.1016	5.3460	7.4528	8.3197	7.4528	5.3460	3.7978	3.7978	2.5203	2.5203		1.7799	1.7799
H20	4.8645	6.2415	6.9886	6.5779	5.2883	4.2441	2.8321	2.1897	1.1027	4.5068	6.8877	8.0654	7.4255	5.2911	2.6022	3.1497	3.0987	2.5421	1.7799		1.7787
H21	5.2883	6.5779	6.9886	6.2415	4.8645	4.2441	2.8321	2.1897	1.1027	5.2911	7.4255	8.0654	6.8877	4.5068	3.1497	2.6022	2.5421	3.0987	1.7799	1.7787

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	120.127	C1	C2	H11	119.778
C1	C6	C5	118.286	C1	C6	C7	120.844
C2	C1	C6	120.979	C2	C1	H10	119.684
C2	C3	C4	119.500	C2	C3	H12	120.250
C3	C2	H11	120.094	C3	C4	C5	120.127
C3	C4	H13	120.094	C4	C3	H12	120.250
C4	C5	C6	120.979	C4	C5	H14	119.684
C5	C4	H13	119.778	C5	C6	C7	120.844
C6	C1	H10	119.336	C6	C5	H14	119.336
C6	C7	C8	113.003	C6	C7	H15	109.589
C6	C7	H16	109.589	C7	C8	C9	112.786
C7	C8	H17	108.953	C7	C8	H18	108.953
C8	C7	H15	108.961	C8	C7	H16	108.961
C8	C9	H19	111.348	C8	C9	H20	111.193
C8	C9	H21	111.193	C9	C8	H17	109.909
C9	C8	H18	109.909	H15	C7	H16	106.528
H17	C8	H18	106.103	H19	C9	H20	107.704
H19	C9	H21	107.704	H20	C9	H21	107.514

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.126
2	C	-0.099
3	C	-0.099
4	C	-0.099
5	C	-0.126
6	C	0.120
7	C	-0.279
8	C	-0.204
9	C	-0.366
10	H	0.087
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.087
15	H	0.114
16	H	0.114
17	H	0.117
18	H	0.117
19	H	0.120
20	H	0.120
21	H	0.120

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

	x	y	z	Total
	-0.133	0.350	0.000	0.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.981	-0.155	0.000
y	-0.155	-51.516	0.000
z	0.000	0.000	-51.122

Traceless
	x	y	z
x	-6.662	-0.155	0.000
y	-0.155	3.035	0.000
z	0.000	0.000	3.627

Polar
3z²-r²	7.254
x²-y²	-6.465
xy	-0.155
xz	0.000
yz	0.000

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

	x	y	z
x	8.064	-1.150	0.000
y	-1.150	18.913	0.000
z	0.000	0.000	14.515

<r²> (average value of r²) Å²

<r²>	442.838
(<r²>)^1/2	21.044

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

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