CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-349.249568
Energy at 298.15K	-349.261877
HF Energy	-347.867179
Nuclear repulsion energy	411.329495

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3058	18.01
2	A'	3207	3038	3.01
3	A'	3190	3021	9.49
4	A'	3166	2998	30.30
5	A'	3081	2918	44.03
6	A'	3075	2912	28.76
7	A'	3067	2905	11.31
8	A'	1661	1573	4.04
9	A'	1546	1465	12.04
10	A'	1537	1455	14.99
11	A'	1532	1451	0.19
12	A'	1524	1443	0.45
13	A'	1447	1370	4.61
14	A'	1402	1328	0.55
15	A'	1326	1256	0.17
16	A'	1246	1180	0.00
17	A'	1214	1150	0.08
18	A'	1133	1073	8.78
19	A'	1084	1027	0.26
20	A'	1056	1000	3.49
21	A'	1016	963	0.33
22	A'	923	874	1.88
23	A'	865	819	0.07
24	A'	848	803	0.64
25	A'	825	781	0.01
26	A'	722	684	78.65
27	A'	608	576	11.10
28	A'	512	485	8.52
29	A'	447	424	2.08
30	A'	314	297	0.01
31	A'	274	260	0.64
32	A'	99	94	0.45
33	A"	3216	3046	31.04
34	A"	3191	3023	7.38
35	A"	3164	2996	44.56
36	A"	3135	2969	13.74
37	A"	3113	2949	1.74
38	A"	1640	1553	0.71
39	A"	1540	1458	9.66
40	A"	1491	1412	8.58
41	A"	1463	1386	0.49
42	A"	1366	1293	0.73
43	A"	1344	1273	0.09
44	A"	1275	1208	0.47
45	A"	1194	1131	0.03
46	A"	1140	1079	4.31
47	A"	1083	1026	2.17
48	A"	891	844	0.72
49	A"	859	814	0.03
50	A"	817	774	0.05
51	A"	741	702	1.66
52	A"	630	597	0.04
53	A"	391	371	0.00
54	A"	349	331	0.09
55	A"	246	233	0.00
56	A"	87	82	0.01
57	A"	39	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40789.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 38632.1 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/6-311G*

A	B	C
0.14386	0.02874	0.02571

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	-0.731	1.206
C2	0.398	-2.129	1.209
C3	0.399	-2.833	0.000
C4	0.398	-2.129	-1.209
C5	0.398	-0.731	-1.206
C6	0.402	-0.014	0.000
C7	0.348	1.490	0.000
C8	-1.091	2.013	0.000
C9	-1.155	3.538	0.000
H10	0.403	-0.189	2.151
H11	0.403	-2.667	2.154
H12	0.402	-3.920	0.000
H13	0.403	-2.667	-2.154
H14	0.403	-0.189	-2.151
H15	0.875	1.877	0.881
H16	0.875	1.877	-0.881
H17	-1.612	1.615	-0.878
H18	-1.612	1.615	0.878
H19	-2.189	3.891	0.000
H20	-0.660	3.951	0.883
H21	-0.660	3.951	-0.883

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		1.3982	2.4234	2.7903	2.4115	1.4028	2.5279	3.3468	4.6999	1.0891	2.1563	3.4094	3.8778	3.3999	2.6710	3.3736	3.7266	3.1071	5.4326	4.8104	5.2346
C2	1.3982		1.3990	2.4179	2.7903	2.4363	3.8163	4.5647	5.9991	2.1563	1.0875	2.1607	3.4055	3.8794	4.0478	4.5434	4.7346	4.2628	6.6634	6.1797	6.5162
C3	2.4234	1.3990		1.3990	2.4234	2.8191	4.3237	5.0698	6.5577	3.4080	2.1601	1.0869	2.1601	3.4080	4.8153	4.8153	4.9599	4.9599	7.2051	6.9224	6.9224
C4	2.7903	2.4179	1.3990		1.3982	2.4363	3.8163	4.5647	5.9991	3.8794	3.4055	2.1607	1.0875	2.1563	4.5434	4.0478	4.2628	4.7346	6.6634	6.5162	6.1797
C5	2.4115	2.7903	2.4234	1.3982		1.4028	2.5279	3.3468	4.6999	3.3999	3.8778	3.4094	2.1563	1.0891	3.3736	2.6710	3.1071	3.7266	5.4326	5.2346	4.8104
C6	1.4028	2.4363	2.8191	2.4363	1.4028		1.5052	2.5174	3.8781	2.1579	3.4177	3.9061	3.4177	2.1579	2.1389	2.1389	2.7352	2.7352	4.6866	4.1983	4.1983
C7	2.5279	3.8163	4.3237	3.8163	2.5279	1.5052		1.5313	2.5401	2.7295	4.6829	5.4106	4.6829	2.7295	1.0965	1.0965	2.1517	2.1517	3.4931	2.8018	2.8018
C8	3.3468	4.5647	5.0698	4.5647	3.3468	2.5174	1.5313		1.5264	3.4216	5.3644	6.1180	5.3644	3.4216	2.1585	2.1585	1.0956	1.0956	2.1757	2.1729	2.1729
C9	4.6999	5.9991	6.5577	5.9991	4.6999	3.8781	2.5401	1.5264		4.5765	6.7508	7.6188	6.7508	4.5765	2.7665	2.7665	2.1627	2.1627	1.0928	1.0935	1.0935
H10	1.0891	2.1563	3.4080	3.8794	3.3999	2.1579	2.7295	3.4216	4.5765		2.4782	4.3061	4.9669	4.3014	2.4711	3.6989	4.0605	2.9894	5.2909	4.4581	5.2417
H11	2.1563	1.0875	2.1601	3.4055	3.8778	3.4177	4.6829	5.3644	6.7508	2.4782		2.4914	4.3075	4.9669	4.7432	5.4849	5.6206	4.9020	7.3739	6.8223	7.3590
H12	3.4094	2.1607	1.0869	2.1607	3.4094	3.9061	5.4106	6.1180	7.6188	4.3061	2.4914		2.4914	4.3061	5.8826	5.8826	5.9554	5.9554	8.2299	7.9910	7.9910
H13	3.8778	3.4055	2.1601	1.0875	2.1563	3.4177	4.6829	5.3644	6.7508	4.9669	4.3075	2.4914		2.4782	5.4849	4.7432	4.9020	5.6206	7.3739	7.3590	6.8223
H14	3.3999	3.8794	3.4080	2.1563	1.0891	2.1579	2.7295	3.4216	4.5765	4.3014	4.9669	4.3061	2.4782		3.6989	2.4711	2.9894	4.0605	5.2909	5.2417	4.4581
H15	2.6710	4.0478	4.8153	4.5434	3.3736	2.1389	1.0965	2.1585	2.7665	2.4711	4.7432	5.8826	5.4849	3.6989		1.7612	3.0572	2.5009	3.7709	2.5798	3.1252
H16	3.3736	4.5434	4.8153	4.0478	2.6710	2.1389	1.0965	2.1585	2.7665	3.6989	5.4849	5.8826	4.7432	2.4711	1.7612		2.5009	3.0572	3.7709	3.1252	2.5798
H17	3.7266	4.7346	4.9599	4.2628	3.1071	2.7352	2.1517	1.0956	2.1627	4.0605	5.6206	5.9554	4.9020	2.9894	3.0572	2.5009		1.7555	2.5068	3.0763	2.5223
H18	3.1071	4.2628	4.9599	4.7346	3.7266	2.7352	2.1517	1.0956	2.1627	2.9894	4.9020	5.9554	5.6206	4.0605	2.5009	3.0572	1.7555		2.5068	2.5223	3.0763
H19	5.4326	6.6634	7.2051	6.6634	5.4326	4.6866	3.4931	2.1757	1.0928	5.2909	7.3739	8.2299	7.3739	5.2909	3.7709	3.7709	2.5068	2.5068		1.7670	1.7670
H20	4.8104	6.1797	6.9224	6.5162	5.2346	4.1983	2.8018	2.1729	1.0935	4.4581	6.8223	7.9910	7.3590	5.2417	2.5798	3.1252	3.0763	2.5223	1.7670		1.7669
H21	5.2346	6.5162	6.9224	6.1797	4.8104	4.1983	2.8018	2.1729	1.0935	5.2417	7.3590	7.9910	6.8223	4.4581	3.1252	2.5798	2.5223	3.0763	1.7670	1.7669

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	120.080	C1	C2	H11	119.810
C1	C6	C5	118.527	C1	C6	C7	120.708
C2	C1	C6	120.867	C2	C1	H10	119.682
C2	C3	C4	119.578	C2	C3	H12	120.211
C3	C2	H11	120.110	C3	C4	C5	120.080
C3	C4	H13	120.110	C4	C3	H12	120.211
C4	C5	C6	120.867	C4	C5	H14	119.682
C5	C4	H13	119.810	C5	C6	C7	120.708
C6	C1	H10	119.450	C6	C5	H14	119.450
C6	C7	C8	112.001	C6	C7	H15	109.592
C6	C7	H16	109.592	C7	C8	C9	112.344
C7	C8	H17	108.857	C7	C8	H18	108.857
C8	C7	H15	109.335	C8	C7	H16	109.335
C8	C9	H19	111.254	C8	C9	H20	110.989
C8	C9	H21	110.989	C9	C8	H17	110.056
C9	C8	H18	110.056	H15	C7	H16	106.850
H17	C8	H18	106.487	H19	C9	H20	107.835
H19	C9	H21	107.835	H20	C9	H21	107.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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