CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-349.104399
Energy at 298.15K	-349.116878
HF Energy	-347.828575
Nuclear repulsion energy	412.182569

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3066	17.38
2	A'	3259	3045	2.68
3	A'	3241	3029	9.34
4	A'	3225	3013	28.63
5	A'	3127	2922	50.09
6	A'	3125	2920	13.60
7	A'	3110	2906	15.12
8	A'	1687	1576	3.24
9	A'	1568	1465	3.87
10	A'	1561	1459	10.97
11	A'	1552	1450	0.18
12	A'	1540	1439	0.44
13	A'	1466	1369	0.84
14	A'	1425	1331	0.94
15	A'	1343	1255	2.00
16	A'	1258	1176	0.61
17	A'	1229	1148	0.06
18	A'	1148	1072	6.22
19	A'	1094	1022	0.26
20	A'	1069	999	2.00
21	A'	1025	958	0.44
22	A'	933	872	1.04
23	A'	918	858	0.11
24	A'	883	825	0.41
25	A'	833	778	0.04
26	A'	741	692	55.21
27	A'	619	578	6.69
28	A'	539	503	1.71
29	A'	481	450	4.13
30	A'	316	295	0.01
31	A'	277	259	0.60
32	A'	101	95	0.24
33	A"	3268	3054	29.49
34	A"	3242	3030	7.27
35	A"	3221	3010	37.45
36	A"	3185	2976	19.00
37	A"	3163	2955	2.49
38	A"	1665	1556	0.46
39	A"	1561	1459	5.53
40	A"	1515	1415	6.35
41	A"	1476	1379	0.29
42	A"	1381	1291	0.74
43	A"	1357	1268	0.17
44	A"	1290	1206	0.41
45	A"	1209	1130	0.02
46	A"	1153	1077	3.24
47	A"	1094	1022	1.12
48	A"	913	853	0.00
49	A"	900	841	0.63
50	A"	848	793	0.02
51	A"	758	708	0.90
52	A"	636	594	0.01
53	A"	398	372	0.00
54	A"	350	327	0.04
55	A"	256	239	0.01
56	A"	91	85	0.01
57	A"	39	36	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41470.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 38749.5 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/6-31G**

A	B	C
0.14480	0.02881	0.02577

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.397	-0.730	1.204
C2	0.397	-2.125	1.206
C3	0.397	-2.827	0.000
C4	0.397	-2.125	-1.206
C5	0.397	-0.730	-1.204
C6	0.401	-0.016	0.000
C7	0.348	1.487	0.000
C8	-1.087	2.012	0.000
C9	-1.151	3.533	0.000
H10	0.400	-0.190	2.144
H11	0.400	-2.661	2.147
H12	0.400	-3.909	0.000
H13	0.400	-2.661	-2.147
H14	0.400	-0.190	-2.144
H15	0.871	1.873	0.878
H16	0.871	1.873	-0.878
H17	-1.607	1.617	-0.875
H18	-1.607	1.617	0.875
H19	-2.181	3.884	0.000
H20	-0.656	3.942	0.880
H21	-0.656	3.942	-0.880

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		1.3948	2.4176	2.7845	2.4071	1.3997	2.5234	3.3424	4.6924	1.0841	2.1490	3.3989	3.8669	3.3904	2.6664	3.3667	3.7209	3.1039	5.4211	4.8002	5.2230
C2	1.3948		1.3958	2.4130	2.7845	2.4301	3.8086	4.5579	5.9887	2.1498	1.0824	2.1536	3.3959	3.8687	4.0398	4.5338	4.7278	4.2579	6.6494	6.1663	6.5016
C3	2.4176	1.3958		1.3958	2.4176	2.8114	4.3144	5.0616	6.5457	3.3982	2.1532	1.0819	2.1532	3.3982	4.8049	4.8049	4.9530	4.9530	7.1895	6.9066	6.9066
C4	2.7845	2.4130	1.3958		1.3948	2.4301	3.8086	4.5579	5.9887	3.8687	3.3959	2.1536	1.0824	2.1498	4.5338	4.0398	4.2579	4.7278	6.6494	6.5016	6.1663
C5	2.4071	2.7845	2.4176	1.3948		1.3997	2.5234	3.3424	4.6924	3.3904	3.8669	3.3989	2.1490	1.0841	3.3667	2.6664	3.1039	3.7209	5.4211	5.2230	4.8002
C6	1.3997	2.4301	2.8114	2.4301	1.3997		1.5036	2.5156	3.8733	2.1507	3.4071	3.8933	3.4071	2.1507	2.1351	2.1351	2.7323	2.7323	4.6775	4.1899	4.1899
C7	2.5234	3.8086	4.3144	3.8086	2.5234	1.5036		1.5280	2.5360	2.7224	4.6712	5.3963	4.6712	2.7224	1.0925	1.0925	2.1455	2.1455	3.4845	2.7944	2.7944
C8	3.3424	4.5579	5.0616	4.5579	3.3424	2.5156	1.5280		1.5223	3.4144	5.3537	6.1050	5.3537	3.4144	2.1508	2.1508	1.0915	1.0915	2.1683	2.1644	2.1644
C9	4.6924	5.9887	6.5457	5.9887	4.6924	3.8733	2.5360	1.5223		4.5676	6.7367	7.6019	6.7367	4.5676	2.7594	2.7594	2.1550	2.1550	1.0886	1.0892	1.0892
H10	1.0841	2.1498	3.3982	3.8687	3.3904	2.1507	2.7224	3.4144	4.5676		2.4710	4.2923	4.9511	4.2872	2.4663	3.6889	4.0505	2.9842	5.2783	4.4482	5.2282
H11	2.1490	1.0824	2.1532	3.3959	3.8669	3.4071	4.6712	5.3537	6.7367	2.4710		2.4830	4.2936	4.9511	4.7322	5.4708	5.6094	4.8941	7.3565	6.8060	7.3403
H12	3.3989	2.1536	1.0819	2.1536	3.3989	3.8933	5.3963	6.1050	7.6019	4.2923	2.4830		2.4830	4.2923	5.8673	5.8673	5.9442	5.9442	8.2097	7.9703	7.9703
H13	3.8669	3.3959	2.1532	1.0824	2.1490	3.4071	4.6712	5.3537	6.7367	4.9511	4.2936	2.4830		2.4710	5.4708	4.7322	4.8941	5.6094	7.3565	7.3403	6.8060
H14	3.3904	3.8687	3.3982	2.1498	1.0841	2.1507	2.7224	3.4144	4.5676	4.2872	4.9511	4.2923	2.4710		3.6889	2.4663	2.9842	4.0505	5.2783	5.2282	4.4482
H15	2.6664	4.0398	4.8049	4.5338	3.3667	2.1351	1.0925	2.1508	2.7594	2.4663	4.7322	5.8673	5.4708	3.6889		1.7552	3.0462	2.4916	3.7593	2.5716	3.1150
H16	3.3667	4.5338	4.8049	4.0398	2.6664	2.1351	1.0925	2.1508	2.7594	3.6889	5.4708	5.8673	4.7322	2.4663	1.7552		2.4916	3.0462	3.7593	3.1150	2.5716
H17	3.7209	4.7278	4.9530	4.2579	3.1039	2.7323	2.1455	1.0915	2.1550	4.0505	5.6094	5.9442	4.8941	2.9842	3.0462	2.4916		1.7497	2.4970	3.0640	2.5116
H18	3.1039	4.2579	4.9530	4.7278	3.7209	2.7323	2.1455	1.0915	2.1550	2.9842	4.8941	5.9442	5.6094	4.0505	2.4916	3.0462	1.7497		2.4970	2.5116	3.0640
H19	5.4211	6.6494	7.1895	6.6494	5.4211	4.6775	3.4845	2.1683	1.0886	5.2783	7.3565	8.2097	7.3565	5.2783	3.7593	3.7593	2.4970	2.4970		1.7615	1.7615
H20	4.8002	6.1663	6.9066	6.5016	5.2230	4.1899	2.7944	2.1644	1.0892	4.4482	6.8060	7.9703	7.3403	5.2282	2.5716	3.1150	3.0640	2.5116	1.7615		1.7604
H21	5.2230	6.5016	6.9066	6.1663	4.8002	4.1899	2.7944	2.1644	1.0892	5.2282	7.3403	7.9703	6.8060	4.4482	3.1150	2.5716	2.5116	3.0640	1.7615	1.7604

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	120.070	C1	C2	H11	119.813
C1	C6	C5	118.595	C1	C6	C7	120.672
C2	C1	C6	120.823	C2	C1	H10	119.752
C2	C3	C4	119.618	C2	C3	H12	120.191
C3	C2	H11	120.117	C3	C4	C5	120.070
C3	C4	H13	120.117	C4	C3	H12	120.191
C4	C5	C6	120.823	C4	C5	H14	119.752
C5	C4	H13	119.813	C5	C6	C7	120.672
C6	C1	H10	119.423	C6	C5	H14	119.423
C6	C7	C8	112.147	C6	C7	H15	109.637
C6	C7	H16	109.637	C7	C8	C9	112.483
C7	C8	H17	108.836	C7	C8	H18	108.836
C8	C7	H15	109.191	C8	C7	H16	109.191
C8	C9	H19	111.217	C8	C9	H20	110.861
C8	C9	H21	110.861	C9	C8	H17	109.977
C9	C8	H18	109.977	H15	C7	H16	106.895
H17	C8	H18	106.546	H19	C9	H20	107.968
H19	C9	H21	107.968	H20	C9	H21	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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