CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-349.728402
Energy at 298.15K	-349.740746
HF Energy	-349.728402
Nuclear repulsion energy	408.121100

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3115	16.85
2	A'	3111	3093	4.25
3	A'	3095	3077	10.68
4	A'	3050	3033	28.33
5	A'	2964	2946	71.77
6	A'	2962	2944	13.63
7	A'	2952	2935	5.76
8	A'	1615	1605	6.71
9	A'	1479	1471	11.71
10	A'	1432	1424	4.96
11	A'	1416	1408	0.03
12	A'	1406	1398	0.40
13	A'	1344	1336	0.62
14	A'	1321	1313	2.87
15	A'	1254	1246	2.24
16	A'	1194	1187	2.12
17	A'	1156	1150	0.14
18	A'	1076	1070	6.57
19	A'	1040	1034	0.37
20	A'	1027	1021	3.02
21	A'	985	979	0.38
22	A'	968	962	0.02
23	A'	898	893	0.03
24	A'	880	875	2.12
25	A'	804	800	0.27
26	A'	741	737	17.73
27	A'	694	690	28.55
28	A'	578	574	3.71
29	A'	493	490	6.37
30	A'	303	301	0.04
31	A'	268	266	0.44
32	A'	99	99	0.26
33	A"	3120	3102	32.24
34	A"	3096	3078	5.82
35	A"	3040	3023	42.70
36	A"	3010	2992	18.55
37	A"	2987	2970	0.20
38	A"	1593	1584	0.65
39	A"	1435	1427	3.29
40	A"	1418	1410	7.87
41	A"	1369	1361	0.33
42	A"	1295	1288	0.61
43	A"	1266	1259	0.18
44	A"	1195	1188	0.16
45	A"	1134	1128	0.02
46	A"	1084	1077	5.77
47	A"	1032	1026	0.75
48	A"	945	939	0.01
49	A"	843	839	0.86
50	A"	828	823	0.06
51	A"	729	725	1.77
52	A"	611	608	0.04
53	A"	399	396	0.00
54	A"	336	334	0.05
55	A"	242	241	0.01
56	A"	88	87	0.01
57	A"	38	38	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39433.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 39205.0 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/cc-pVDZ

A	B	C
0.14384	0.02812	0.02515

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.748	1.211
C2	0.390	-2.153	1.214
C3	0.389	-2.861	0.000
C4	0.390	-2.153	-1.214
C5	0.390	-0.748	-1.211
C6	0.389	-0.025	0.000
C7	0.349	1.491	0.000
C8	-1.086	2.057	0.000
C9	-1.120	3.590	0.000
H10	0.395	-0.202	2.167
H11	0.395	-2.698	2.170
H12	0.393	-3.961	0.000
H13	0.395	-2.698	-2.170
H14	0.395	-0.202	-2.167
H15	0.890	1.877	0.890
H16	0.890	1.877	-0.890
H17	-1.628	1.667	-0.888
H18	-1.628	1.667	0.888
H19	-2.160	3.971	0.000
H20	-0.610	4.003	0.894
H21	-0.610	4.003	-0.894

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		1.4048	2.4354	2.8020	2.4216	1.4106	2.5464	3.3930	4.7505	1.1013	2.1723	3.4334	3.9021	3.4216	2.6913	3.3991	3.7824	3.1634	5.4987	4.8656	5.2920
C2	1.4048		1.4052	2.4273	2.8020	2.4503	3.8416	4.6232	6.0611	2.1717	1.1002	2.1776	3.4268	3.9033	4.0735	4.5732	4.8039	4.3322	6.7434	6.2449	6.5833
C3	2.4354	1.4052		1.4052	2.4354	2.8369	4.3531	5.1348	6.6258	3.4306	2.1758	1.0997	2.1758	3.4306	4.8468	4.8468	5.0360	5.0360	7.2921	6.9942	6.9942
C4	2.8020	2.4273	1.4052		1.4048	2.4503	3.8416	4.6232	6.0611	3.9033	3.4268	2.1776	1.1002	2.1717	4.5732	4.0735	4.3322	4.8039	6.7434	6.5833	6.2449
C5	2.4216	2.8020	2.4354	1.4048		1.4106	2.5464	3.3930	4.7505	3.4216	3.9021	3.4334	2.1723	1.1013	3.3991	2.6913	3.1634	3.7824	5.4987	5.2920	4.8656
C6	1.4106	2.4503	2.8369	2.4503	1.4106		1.5165	2.5511	3.9170	2.1742	3.4427	3.9367	3.4427	2.1742	2.1580	2.1580	2.7777	2.7777	4.7391	4.2448	4.2448
C7	2.5464	3.8416	4.3531	3.8416	2.5464	1.5165		1.5427	2.5618	2.7505	4.7178	5.4528	4.7178	2.7505	1.1102	1.1102	2.1741	2.1741	3.5274	2.8332	2.8332
C8	3.3930	4.6232	5.1348	4.6232	3.3930	2.5511	1.5427		1.5338	3.4629	5.4317	6.1970	5.4317	3.4629	2.1744	2.1744	1.1105	1.1105	2.1945	2.1941	2.1941
C9	4.7505	6.0611	6.6258	6.0611	4.7505	3.9170	2.5618	1.5338		4.6229	6.8218	7.7014	6.8218	4.6229	2.7867	2.7867	2.1784	2.1784	1.1078	1.1091	1.1091
H10	1.1013	2.1717	3.4306	3.9033	3.4216	2.1742	2.7505	3.4629	4.6229		2.4956	4.3391	5.0034	4.3339	2.4890	3.7296	4.1128	3.0366	5.3511	4.5067	5.2974
H11	2.1723	1.1002	2.1758	3.4268	3.9021	3.4427	4.7178	5.4317	6.8218	2.4956		2.5108	4.3393	5.0034	4.7755	5.5254	5.6995	4.9781	7.4630	6.8944	7.4360
H12	3.4334	2.1776	1.0997	2.1776	3.4334	3.9367	5.4528	6.1970	7.7014	4.3391	2.5108		2.5108	4.3391	5.9261	5.9261	6.0453	6.0453	8.3325	8.0767	8.0767
H13	3.9021	3.4268	2.1758	1.1002	2.1723	3.4427	4.7178	5.4317	6.8218	5.0034	4.3393	2.5108		2.4956	5.5254	4.7755	4.9781	5.6995	7.4630	7.4360	6.8944
H14	3.4216	3.9033	3.4306	2.1717	1.1013	2.1742	2.7505	3.4629	4.6229	4.3339	5.0034	4.3391	2.4956		3.7296	2.4890	3.0366	4.1128	5.3511	5.2974	4.5067
H15	2.6913	4.0735	4.8468	4.5732	3.3991	2.1580	1.1102	2.1744	2.7867	2.4890	4.7755	5.9261	5.5254	3.7296		1.7801	3.0888	2.5260	3.8049	2.6018	3.1549
H16	3.3991	4.5732	4.8468	4.0735	2.6913	2.1580	1.1102	2.1744	2.7867	3.7296	5.5254	5.9261	4.7755	2.4890	1.7801		2.5260	3.0888	3.8049	3.1549	2.6018
H17	3.7824	4.8039	5.0360	4.3322	3.1634	2.7777	2.1741	1.1105	2.1784	4.1128	5.6995	6.0453	4.9781	3.0366	3.0888	2.5260		1.7752	2.5255	3.1095	2.5483
H18	3.1634	4.3322	5.0360	4.8039	3.7824	2.7777	2.1741	1.1105	2.1784	3.0366	4.9781	6.0453	5.6995	4.1128	2.5260	3.0888	1.7752		2.5255	2.5483	3.1095
H19	5.4987	6.7434	7.2921	6.7434	5.4987	4.7391	3.5274	2.1945	1.1078	5.3511	7.4630	8.3325	7.4630	5.3511	3.8049	3.8049	2.5255	2.5255		1.7901	1.7901
H20	4.8656	6.2449	6.9942	6.5833	5.2920	4.2448	2.8332	2.1941	1.1091	4.5067	6.8944	8.0767	7.4360	5.2974	2.6018	3.1549	3.1095	2.5483	1.7901		1.7887
H21	5.2920	6.5833	6.9942	6.2449	4.8656	4.2448	2.8332	2.1941	1.1091	5.2974	7.4360	8.0767	6.8944	4.5067	3.1549	2.6018	2.5483	3.1095	1.7901	1.7887

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	120.153	C1	C2	H11	119.777
C1	C6	C5	118.256	C1	C6	C7	120.861
C2	C1	C6	120.988	C2	C1	H10	119.630
C2	C3	C4	119.461	C2	C3	H12	120.269
C3	C2	H11	120.070	C3	C4	C5	120.153
C3	C4	H13	120.070	C4	C3	H12	120.269
C4	C5	C6	120.988	C4	C5	H14	119.630
C5	C4	H13	119.777	C5	C6	C7	120.861
C6	C1	H10	119.381	C6	C5	H14	119.381
C6	C7	C8	113.002	C6	C7	H15	109.515
C6	C7	H16	109.515	C7	C8	C9	112.753
C7	C8	H17	108.970	C7	C8	H18	108.970
C8	C7	H15	109.008	C8	C7	H16	109.008
C8	C9	H19	111.332	C8	C9	H20	111.221
C8	C9	H21	111.221	C9	C8	H17	109.900
C9	C8	H18	109.900	H15	C7	H16	106.588
H17	C8	H18	106.123	H19	C9	H20	107.700
H19	C9	H21	107.700	H20	C9	H21	107.479

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.012
2	C	0.028
3	C	0.019
4	C	0.028
5	C	0.012
6	C	-0.043
7	C	0.025
8	C	-0.061
9	C	-0.048
10	H	-0.040
11	H	-0.022
12	H	-0.023
13	H	-0.022
14	H	-0.040
15	H	0.017
16	H	0.017
17	H	0.024
18	H	0.024
19	H	0.029
20	H	0.031
21	H	0.031

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

	x	y	z	Total
	-0.149	0.381	0.000	0.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.751	-0.165	0.000
y	-0.165	-52.423	0.000
z	0.000	0.000	-51.989

Traceless
	x	y	z
x	-6.546	-0.165	0.000
y	-0.165	2.947	0.000
z	0.000	0.000	3.598

Polar
3z²-r²	7.197
x²-y²	-6.328
xy	-0.165
xz	0.000
yz	0.000

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

	x	y	z
x	8.782	-1.199	0.000
y	-1.199	19.858	0.000
z	0.000	0.000	15.182

<r²> (average value of r²) Å²

<r²>	444.221
(<r²>)^1/2	21.077

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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