CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-346.690740
Energy at 298.15K	-346.703339
HF Energy	-345.874828
Nuclear repulsion energy	408.483558

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 MP2=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3049	14.71
2	A'	3190	3024	2.82
3	A'	3171	3006	8.42
4	A'	3154	2990	28.27
5	A'	3087	2926	27.34
6	A'	3079	2919	20.71
7	A'	3064	2905	14.55
8	A'	1608	1524	3.47
9	A'	1605	1522	4.60
10	A'	1589	1507	1.83
11	A'	1575	1493	0.87
12	A'	1539	1459	12.94
13	A'	1491	1414	2.59
14	A'	1418	1344	0.88
15	A'	1360	1289	0.20
16	A'	1250	1185	0.07
17	A'	1231	1167	0.05
18	A'	1146	1086	11.26
19	A'	1059	1004	2.02
20	A'	1033	979	0.66
21	A'	1022	969	0.05
22	A'	926	878	0.00
23	A'	907	860	0.59
24	A'	875	830	0.52
25	A'	819	777	0.20
26	A'	738	700	62.17
27	A'	684	649	17.56
28	A'	609	577	3.54
29	A'	506	480	9.84
30	A'	316	300	0.01
31	A'	283	268	0.66
32	A'	100	95	0.41
33	A"	3201	3034	25.71
34	A"	3171	3006	7.50
35	A"	3157	2992	41.79
36	A"	3131	2968	4.59
37	A"	3107	2945	2.95
38	A"	1603	1519	7.53
39	A"	1590	1507	0.59
40	A"	1503	1424	8.09
41	A"	1411	1338	1.01
42	A"	1381	1309	0.06
43	A"	1341	1271	0.18
44	A"	1298	1230	0.19
45	A"	1240	1175	0.08
46	A"	1162	1102	2.87
47	A"	1084	1028	1.17
48	A"	920	873	0.30
49	A"	916	868	0.79
50	A"	840	796	0.02
51	A"	760	721	1.76
52	A"	658	624	0.04
53	A"	413	392	0.00
54	A"	353	335	0.10
55	A"	249	236	0.01
56	A"	93	88	0.00
57	A"	45	42	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41136.9 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 38997.8 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 MP2=FULL/3-21G*

A	B	C
0.14162	0.02830	0.02534

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.402	-0.739	1.214
C2	0.402	-2.146	1.217
C3	0.402	-2.854	0.000
C4	0.402	-2.146	-1.217
C5	0.402	-0.739	-1.214
C6	0.407	-0.019	0.000
C7	0.356	1.504	0.000
C8	-1.103	2.030	0.000
C9	-1.170	3.574	0.000
H10	0.406	-0.196	2.158
H11	0.405	-2.685	2.161
H12	0.404	-3.942	0.000
H13	0.405	-2.685	-2.161
H14	0.406	-0.196	-2.158
H15	0.882	1.891	0.885
H16	0.882	1.891	-0.885
H17	-1.621	1.630	-0.882
H18	-1.621	1.630	0.882
H19	-2.209	3.923	0.000
H20	-0.671	3.982	0.888
H21	-0.671	3.982	-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		1.4068	2.4384	2.8083	2.4273	1.4112	2.5511	3.3771	4.7488	1.0897	2.1644	3.4244	3.8959	3.4155	2.6938	3.3992	3.7549	3.1332	5.4798	4.8532	5.2786
C2	1.4068		1.4079	2.4337	2.8083	2.4504	3.8480	4.6024	6.0560	2.1652	1.0876	2.1688	3.4211	3.8980	4.0790	4.5768	4.7707	4.2972	6.7181	6.2306	6.5682
C3	2.4384	1.4079		1.4079	2.4384	2.8350	4.3586	5.1104	6.6180	3.4240	2.1681	1.0872	2.1681	3.4240	4.8509	4.8509	4.9981	4.9981	7.2628	6.9772	6.9772
C4	2.8083	2.4337	1.4079		1.4068	2.4504	3.8480	4.6024	6.0560	3.8980	3.4211	2.1688	1.0876	2.1652	4.5768	4.0790	4.2972	4.7707	6.7181	6.5682	6.2306
C5	2.4273	2.8083	2.4384	1.4068		1.4112	2.5511	3.3771	4.7488	3.4155	3.8959	3.4244	2.1644	1.0897	3.3992	2.6938	3.1332	3.7549	5.4798	5.2786	4.8532
C6	1.4112	2.4504	2.8350	2.4504	1.4112		1.5241	2.5448	3.9241	2.1657	3.4321	3.9222	3.4321	2.1657	2.1584	2.1584	2.7585	2.7585	4.7310	4.2384	4.2384
C7	2.5511	3.8480	4.3586	3.8480	2.5511	1.5241		1.5510	2.5720	2.7482	4.7143	5.4457	4.7143	2.7482	1.0997	1.0997	2.1687	2.1687	3.5260	2.8261	2.8261
C8	3.3771	4.6024	5.1104	4.6024	3.3771	2.5448	1.5510		1.5462	3.4483	5.4015	6.1584	5.4015	3.4483	2.1775	2.1775	1.0981	1.0981	2.1929	2.1880	2.1880
C9	4.7488	6.0560	6.6180	6.0560	4.7488	3.9241	2.5720	1.5462		4.6218	6.8070	7.6789	6.8070	4.6218	2.7976	2.7976	2.1819	2.1819	1.0962	1.0967	1.0967
H10	1.0897	2.1652	3.4240	3.8980	3.4155	2.1657	2.7482	3.4483	4.6218		2.4889	4.3226	4.9856	4.3169	2.4908	3.7212	4.0854	3.0123	5.3355	4.4987	5.2823
H11	2.1644	1.0876	2.1681	3.4211	3.8959	3.4321	4.7143	5.4015	6.8070	2.4889		2.5000	4.3230	4.9856	4.7747	5.5183	5.6562	4.9361	7.4280	6.8731	7.4104
H12	3.4244	2.1688	1.0872	2.1688	3.4244	3.9222	5.4457	6.1584	7.6789	4.3226	2.5000		2.5000	4.3226	5.9185	5.9185	5.9938	5.9938	8.2874	8.0457	8.0457
H13	3.8959	3.4211	2.1681	1.0876	2.1644	3.4321	4.7143	5.4015	6.8070	4.9856	4.3230	2.5000		2.4889	5.5183	4.7747	4.9361	5.6562	7.4280	7.4104	6.8731
H14	3.4155	3.8980	3.4240	2.1652	1.0897	2.1657	2.7482	3.4483	4.6218	4.3169	4.9856	4.3226	2.4889		3.7212	2.4908	3.0123	4.0854	5.3355	5.2823	4.4987
H15	2.6938	4.0790	4.8509	4.5768	3.3992	2.1584	1.0997	2.1775	2.7976	2.4908	4.7747	5.9185	5.5183	3.7212		1.7706	3.0748	2.5160	3.8034	2.6052	3.1513
H16	3.3992	4.5768	4.8509	4.0790	2.6938	2.1584	1.0997	2.1775	2.7976	3.7212	5.5183	5.9185	4.7747	2.4908	1.7706		2.5160	3.0748	3.8034	3.1513	2.6052
H17	3.7549	4.7707	4.9981	4.2972	3.1332	2.7585	2.1687	1.0981	2.1819	4.0854	5.6562	5.9938	4.9361	3.0123	3.0748	2.5160		1.7643	2.5259	3.0928	2.5363
H18	3.1332	4.2972	4.9981	4.7707	3.7549	2.7585	2.1687	1.0981	2.1819	3.0123	4.9361	5.9938	5.6562	4.0854	2.5160	3.0748	1.7643		2.5259	2.5363	3.0928
H19	5.4798	6.7181	7.2628	6.7181	5.4798	4.7310	3.5260	2.1929	1.0962	5.3355	7.4280	8.2874	7.4280	5.3355	3.8034	3.8034	2.5259	2.5259		1.7763	1.7763
H20	4.8532	6.2306	6.9772	6.5682	5.2786	4.2384	2.8261	2.1880	1.0967	4.4987	6.8731	8.0457	7.4104	5.2823	2.6052	3.1513	3.0928	2.5363	1.7763		1.7754
H21	5.2786	6.5682	6.9772	6.2306	4.8532	4.2384	2.8261	2.1880	1.0967	5.2823	7.4104	8.0457	6.8731	4.4987	3.1513	2.6052	2.5363	3.0928	1.7763	1.7754

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	120.066	C1	C2	H11	119.844
C1	C6	C5	118.634	C1	C6	C7	120.657
C2	C1	C6	120.813	C2	C1	H10	119.757
C2	C3	C4	119.607	C2	C3	H12	120.197
C3	C2	H11	120.090	C3	C4	C5	120.066
C3	C4	H13	120.090	C4	C3	H12	120.197
C4	C5	C6	120.813	C4	C5	H14	119.757
C5	C4	H13	119.844	C5	C6	C7	120.657
C6	C1	H10	119.428	C6	C5	H14	119.428
C6	C7	C8	111.692	C6	C7	H15	109.629
C6	C7	H16	109.629	C7	C8	C9	112.288
C7	C8	H17	108.695	C7	C8	H18	108.695
C8	C7	H15	109.283	C8	C7	H16	109.283
C8	C9	H19	111.026	C8	C9	H20	110.614
C8	C9	H21	110.614	C9	C8	H17	110.047
C9	C8	H18	110.047	H15	C7	H16	107.219
H17	C8	H18	106.907	H19	C9	H20	108.200
H19	C9	H21	108.200	H20	C9	H21	108.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

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