CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-349.827408
Energy at 298.15K	-349.839763
HF Energy	-349.827408
Nuclear repulsion energy	410.032924

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3098	17.80
2	A'	3098	3077	4.06
3	A'	3082	3061	10.77
4	A'	3034	3013	31.93
5	A'	2963	2942	69.34
6	A'	2958	2938	12.58
7	A'	2948	2928	6.73
8	A'	1603	1592	7.48
9	A'	1484	1474	13.22
10	A'	1457	1447	7.39
11	A'	1442	1432	0.22
12	A'	1431	1421	0.29
13	A'	1358	1349	1.66
14	A'	1322	1313	2.36
15	A'	1264	1255	0.48
16	A'	1196	1188	1.07
17	A'	1166	1158	0.17
18	A'	1076	1069	8.04
19	A'	1029	1022	3.82
20	A'	1025	1018	0.39
21	A'	993	986	0.10
22	A'	962	955	0.04
23	A'	898	892	0.20
24	A'	875	869	2.08
25	A'	805	799	0.38
26	A'	741	736	21.89
27	A'	694	689	39.73
28	A'	579	575	4.54
29	A'	492	488	8.00
30	A'	302	299	0.03
31	A'	268	266	0.50
32	A'	99	98	0.28
33	A"	3107	3085	33.65
34	A"	3083	3062	6.85
35	A"	3027	3006	49.09
36	A"	2999	2979	14.12
37	A"	2976	2956	0.45
38	A"	1583	1572	0.84
39	A"	1447	1437	3.87
40	A"	1441	1431	8.67
41	A"	1346	1336	0.16
42	A"	1314	1305	0.43
43	A"	1277	1268	0.29
44	A"	1206	1198	0.28
45	A"	1146	1138	0.02
46	A"	1091	1084	5.08
47	A"	1037	1030	1.12
48	A"	941	934	0.01
49	A"	848	842	0.70
50	A"	826	821	0.06
51	A"	722	717	1.77
52	A"	615	611	0.03
53	A"	399	396	0.00
54	A"	334	332	0.08
55	A"	234	233	0.01
56	A"	86	85	0.02
57	A"	38	38	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39443.0 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 39170.8 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.14539	0.02832	0.02534

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.747	1.204
C2	0.389	-2.144	1.207
C3	0.389	-2.848	0.000
C4	0.389	-2.144	-1.207
C5	0.389	-0.747	-1.204
C6	0.389	-0.027	0.000
C7	0.348	1.484	0.000
C8	-1.085	2.048	0.000
C9	-1.118	3.579	0.000
H10	0.395	-0.205	2.152
H11	0.395	-2.684	2.155
H12	0.393	-3.939	0.000
H13	0.395	-2.684	-2.155
H14	0.395	-0.205	-2.152
H15	0.883	1.867	0.883
H16	0.883	1.867	-0.883
H17	-1.621	1.662	-0.880
H18	-1.621	1.662	0.880
H19	-2.150	3.955	0.000
H20	-0.613	3.987	0.887
H21	-0.613	3.987	-0.887

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	2.4217	2.7864	2.4078	1.4026	2.5357	3.3814	4.7364	1.0923	2.1579	3.4112	3.8774	3.3997	2.6788	3.3808	3.7667	3.1543	5.4778	4.8492	5.2713
C2	1.3970		1.3974	2.4140	2.7864	2.4366	3.8240	4.6046	6.0398	2.1572	1.0910	2.1628	3.4050	3.8787	4.0536	4.5493	4.7836	4.3167	6.7159	6.2205	6.5558
C3	2.4217	1.3974		1.3974	2.4217	2.8209	4.3327	5.1131	6.6012	3.4087	2.1612	1.0905	2.1612	3.4087	4.8220	4.8220	5.0155	5.0155	7.2615	6.9648	6.9648
C4	2.7864	2.4140	1.3974		1.3970	2.4366	3.8240	4.6046	6.0398	3.8787	3.4050	2.1628	1.0910	2.1572	4.5493	4.0536	4.3167	4.7836	6.7159	6.5558	6.2205
C5	2.4078	2.7864	2.4217	1.3970		1.4026	2.5357	3.3814	4.7364	3.3997	3.8774	3.4112	2.1579	1.0923	3.3808	2.6788	3.1543	3.7667	5.4778	5.2713	4.8492
C6	1.4026	2.4366	2.8209	2.4366	1.4026		1.5122	2.5450	3.9081	2.1596	3.4208	3.9114	3.4208	2.1596	2.1473	2.1473	2.7689	2.7689	4.7226	4.2313	4.2313
C7	2.5357	3.8240	4.3327	3.8240	2.5357	1.5122		1.5395	2.5565	2.7364	4.6927	5.4232	4.6927	2.7364	1.1011	1.1011	2.1640	2.1640	3.5134	2.8237	2.8237
C8	3.3814	4.6046	5.1131	4.6046	3.3814	2.5450	1.5395		1.5311	3.4494	5.4059	6.1663	5.4059	3.4494	2.1645	2.1645	1.1006	1.1006	2.1845	2.1838	2.1838
C9	4.7364	6.0398	6.6012	6.0398	4.7364	3.9081	2.5565	1.5311		4.6086	6.7937	7.6677	6.7937	4.6086	2.7780	2.7780	2.1683	2.1683	1.0984	1.0994	1.0994
H10	1.0923	2.1572	3.4087	3.8787	3.3997	2.1596	2.7364	3.4494	4.6086		2.4791	4.3097	4.9697	4.3045	2.4776	3.7071	4.0923	3.0281	5.3307	4.4932	5.2750
H11	2.1579	1.0910	2.1612	3.4050	3.8774	3.4208	4.6927	5.4059	6.7937	2.4791		2.4936	4.3099	4.9697	4.7500	5.4932	5.6712	4.9574	7.4294	6.8647	7.4007
H12	3.4112	2.1628	1.0905	2.1628	3.4112	3.9114	5.4232	6.1663	7.6677	4.3097	2.4936		2.4936	4.3097	5.8923	5.8923	6.0164	6.0164	8.2931	8.0383	8.0383
H13	3.8774	3.4050	2.1612	1.0910	2.1579	3.4208	4.6927	5.4059	6.7937	4.9697	4.3099	2.4936		2.4791	5.4932	4.7500	4.9574	5.6712	7.4294	7.4007	6.8647
H14	3.3997	3.8787	3.4087	2.1572	1.0923	2.1596	2.7364	3.4494	4.6086	4.3045	4.9697	4.3097	2.4791		3.7071	2.4776	3.0281	4.0923	5.3307	5.2750	4.4932
H15	2.6788	4.0536	4.8220	4.5493	3.3808	2.1473	1.1011	2.1645	2.7780	2.4776	4.7500	5.8923	5.4932	3.7071		1.7665	3.0695	2.5124	3.7871	2.5951	3.1415
H16	3.3808	4.5493	4.8220	4.0536	2.6788	2.1473	1.1011	2.1645	2.7780	3.7071	5.4932	5.8923	4.7500	2.4776	1.7665		2.5124	3.0695	3.7871	3.1415	2.5951
H17	3.7667	4.7836	5.0155	4.3167	3.1543	2.7689	2.1640	1.1006	2.1683	4.0923	5.6712	6.0164	4.9574	3.0281	3.0695	2.5124		1.7603	2.5125	3.0895	2.5341
H18	3.1543	4.3167	5.0155	4.7836	3.7667	2.7689	2.1640	1.1006	2.1683	3.0281	4.9574	6.0164	5.6712	4.0923	2.5124	3.0695	1.7603		2.5125	2.5341	3.0895
H19	5.4778	6.7159	7.2615	6.7159	5.4778	4.7226	3.5134	2.1845	1.0984	5.3307	7.4294	8.2931	7.4294	5.3307	3.7871	3.7871	2.5125	2.5125		1.7750	1.7750
H20	4.8492	6.2205	6.9648	6.5558	5.2713	4.2313	2.8237	2.1838	1.0994	4.4932	6.8647	8.0383	7.4007	5.2750	2.5951	3.1415	3.0895	2.5341	1.7750		1.7741
H21	5.2713	6.5558	6.9648	6.2205	4.8492	4.2313	2.8237	2.1838	1.0994	5.2750	7.4007	8.0383	6.8647	4.4932	3.1415	2.5951	2.5341	3.0895	1.7750	1.7741

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	120.134	C1	C2	H11	119.794
C1	C6	C5	118.260	C1	C6	C7	120.859
C2	C1	C6	120.996	C2	C1	H10	119.625
C2	C3	C4	119.480	C2	C3	H12	120.260
C3	C2	H11	120.071	C3	C4	C5	120.134
C3	C4	H13	120.071	C4	C3	H12	120.260
C4	C5	C6	120.996	C4	C5	H14	119.625
C5	C4	H13	119.794	C5	C6	C7	120.859
C6	C1	H10	119.379	C6	C5	H14	119.379
C6	C7	C8	113.017	C6	C7	H15	109.499
C6	C7	H16	109.499	C7	C8	C9	112.732
C7	C8	H17	108.970	C7	C8	H18	108.970
C8	C7	H15	108.977	C8	C7	H16	108.977
C8	C9	H19	111.292	C8	C9	H20	111.171
C8	C9	H21	111.171	C9	C8	H17	109.878
C9	C8	H18	109.878	H15	C7	H16	106.671
H17	C8	H18	106.195	H19	C9	H20	107.726
H19	C9	H21	107.726	H20	C9	H21	107.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.100
3	C	-0.108
4	C	-0.100
5	C	-0.127
6	C	0.090
7	C	-0.157
8	C	-0.131
9	C	-0.294
10	H	0.084
11	H	0.096
12	H	0.097
13	H	0.096
14	H	0.084
15	H	0.075
16	H	0.075
17	H	0.086
18	H	0.086
19	H	0.097
20	H	0.090
21	H	0.090

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

	x	y	z	Total
	-0.148	0.375	0.000	0.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.223	-0.147	0.000
y	-0.147	-53.045	0.000
z	0.000	0.000	-52.181

Traceless
	x	y	z
x	-6.611	-0.147	0.000
y	-0.147	2.657	0.000
z	0.000	0.000	3.954

Polar
3z²-r²	7.907
x²-y²	-6.179
xy	-0.147
xz	0.000
yz	0.000

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

	x	y	z
x	10.365	-1.284	0.000
y	-1.284	20.803	0.000
z	0.000	0.000	15.800

<r²> (average value of r²) Å²

<r²>	441.261
(<r²>)^1/2	21.006

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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: PBEPBEultrafine/cc-pVTZ

States and conformations

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