CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-350.229510
Energy at 298.15K	-350.242085
HF Energy	-350.229510
Nuclear repulsion energy	409.545499

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3100	15.64
2	A'	3174	3080	5.35
3	A'	3159	3065	10.04
4	A'	3098	3006	37.51
5	A'	3032	2942	58.51
6	A'	3024	2934	33.97
7	A'	3020	2931	3.13
8	A'	1647	1598	9.06
9	A'	1514	1470	11.55
10	A'	1486	1442	6.42
11	A'	1470	1427	0.12
12	A'	1465	1422	0.60
13	A'	1391	1350	1.69
14	A'	1366	1325	1.34
15	A'	1298	1260	1.24
16	A'	1221	1185	0.84
17	A'	1194	1158	0.17
18	A'	1104	1071	5.74
19	A'	1049	1018	3.92
20	A'	1044	1013	0.65
21	A'	1009	979	0.08
22	A'	995	966	0.00
23	A'	919	892	0.27
24	A'	894	868	1.54
25	A'	823	798	0.77
26	A'	758	735	24.82
27	A'	710	689	46.25
28	A'	595	578	4.83
29	A'	509	494	9.22
30	A'	311	302	0.02
31	A'	278	270	0.55
32	A'	104	100	0.31
33	A"	3182	3088	32.99
34	A"	3160	3066	5.64
35	A"	3093	3002	64.22
36	A"	3072	2981	8.27
37	A"	3051	2961	0.66
38	A"	1624	1576	0.72
39	A"	1474	1430	2.37
40	A"	1469	1426	8.91
41	A"	1353	1313	0.12
42	A"	1343	1303	0.28
43	A"	1307	1268	0.38
44	A"	1237	1200	0.30
45	A"	1170	1135	0.03
46	A"	1117	1084	4.39
47	A"	1065	1033	1.64
48	A"	976	947	0.01
49	A"	869	844	0.57
50	A"	846	821	0.03
51	A"	736	714	1.12
52	A"	631	612	0.01
53	A"	414	402	0.00
54	A"	348	337	0.12
55	A"	237	230	0.01
56	A"	86	84	0.02
57	A"	42	40	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40377.9 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 39182.8 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.14524	0.02823	0.02525

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.748	1.206
C2	0.390	-2.148	1.209
C3	0.389	-2.854	0.000
C4	0.390	-2.148	-1.209
C5	0.390	-0.748	-1.206
C6	0.388	-0.027	0.000
C7	0.348	1.487	0.000
C8	-1.086	2.053	0.000
C9	-1.118	3.585	0.000
H10	0.395	-0.208	2.155
H11	0.395	-2.688	2.157
H12	0.393	-3.944	0.000
H13	0.395	-2.688	-2.157
H14	0.395	-0.208	-2.155
H15	0.882	1.868	0.883
H16	0.882	1.868	-0.883
H17	-1.622	1.669	-0.880
H18	-1.622	1.669	0.880
H19	-2.151	3.961	0.000
H20	-0.612	3.993	0.888
H21	-0.612	3.993	-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		1.3996	2.4261	2.7907	2.4111	1.4048	2.5403	3.3879	4.7440	1.0921	2.1607	3.4160	3.8820	3.4033	2.6820	3.3842	3.7738	3.1617	5.4845	4.8559	5.2785
C2	1.3996		1.3998	2.4177	2.7907	2.4411	3.8312	4.6137	6.0500	2.1582	1.0913	2.1654	3.4089	3.8828	4.0594	4.5552	4.7938	4.3270	6.7252	6.2299	6.5655
C3	2.4261	1.3998		1.3998	2.4261	2.8265	4.3412	5.1235	6.6129	3.4120	2.1633	1.0909	2.1633	3.4120	4.8291	4.8291	5.0273	5.0273	7.2722	6.9758	6.9758
C4	2.7907	2.4177	1.3998		1.3996	2.4411	3.8312	4.6137	6.0500	3.8828	3.4089	2.1654	1.0913	2.1582	4.5552	4.0594	4.3270	4.7938	6.7252	6.5655	6.2299
C5	2.4111	2.7907	2.4261	1.3996		1.4048	2.5403	3.3879	4.7440	3.4033	3.8820	3.4160	2.1607	1.0921	3.3842	2.6820	3.1617	3.7738	5.4845	5.2785	4.8559
C6	1.4048	2.4411	2.8265	2.4411	1.4048		1.5150	2.5490	3.9135	2.1622	3.4255	3.9173	3.4255	2.1622	2.1490	2.1490	2.7732	2.7732	4.7269	4.2363	4.2363
C7	2.5403	3.8312	4.3412	3.8312	2.5403	1.5150		1.5409	2.5590	2.7421	4.7000	5.4320	4.7000	2.7421	1.1007	1.1007	2.1653	2.1653	3.5154	2.8260	2.8260
C8	3.3879	4.6137	5.1235	4.6137	3.3879	2.5490	1.5409		1.5326	3.4566	5.4152	6.1771	5.4152	3.4566	2.1651	2.1651	1.1003	1.1003	2.1847	2.1850	2.1850
C9	4.7440	6.0500	6.6129	6.0500	4.7440	3.9135	2.5590	1.5326		4.6174	6.8042	7.6798	6.8042	4.6174	2.7801	2.7801	2.1685	2.1685	1.0990	1.1000	1.1000
H10	1.0921	2.1582	3.4120	3.8828	3.4033	2.1622	2.7421	3.4566	4.6174		2.4802	4.3132	4.9741	4.3093	2.4829	3.7119	4.0993	3.0358	5.3386	4.5015	5.2838
H11	2.1607	1.0913	2.1633	3.4089	3.8820	3.4255	4.7000	5.4152	6.8042	2.4802		2.4962	4.3140	4.9741	4.7562	5.4994	5.6815	4.9681	7.4390	6.8743	7.4108
H12	3.4160	2.1654	1.0909	2.1654	3.4160	3.9173	5.4320	6.1771	7.6798	4.3132	2.4962		2.4962	4.3132	5.8999	5.8999	6.0287	6.0287	8.3042	8.0496	8.0496
H13	3.8820	3.4089	2.1633	1.0913	2.1607	3.4255	4.7000	5.4152	6.8042	4.9741	4.3140	2.4962		2.4802	5.4994	4.7562	4.9681	5.6815	7.4390	7.4108	6.8743
H14	3.4033	3.8828	3.4120	2.1582	1.0921	2.1622	2.7421	3.4566	4.6174	4.3093	4.9741	4.3132	2.4802		3.7119	2.4829	3.0358	4.0993	5.3386	5.2838	4.5015
H15	2.6820	4.0594	4.8291	4.5552	3.3842	2.1490	1.1007	2.1651	2.7801	2.4829	4.7562	5.8999	5.4994	3.7119		1.7668	3.0699	2.5126	3.7891	2.5974	3.1441
H16	3.3842	4.5552	4.8291	4.0594	2.6820	2.1490	1.1007	2.1651	2.7801	3.7119	5.4994	5.8999	4.7562	2.4829	1.7668		2.5126	3.0699	3.7891	3.1441	2.5974
H17	3.7738	4.7938	5.0273	4.3270	3.1617	2.7732	2.1653	1.1003	2.1685	4.0993	5.6815	6.0287	4.9681	3.0358	3.0699	2.5126		1.7610	2.5113	3.0899	2.5336
H18	3.1617	4.3270	5.0273	4.7938	3.7738	2.7732	2.1653	1.1003	2.1685	3.0358	4.9681	6.0287	5.6815	4.0993	2.5126	3.0699	1.7610		2.5113	2.5336	3.0899
H19	5.4845	6.7252	7.2722	6.7252	5.4845	4.7269	3.5154	2.1847	1.0990	5.3386	7.4390	8.3042	7.4390	5.3386	3.7891	3.7891	2.5113	2.5113		1.7765	1.7765
H20	4.8559	6.2299	6.9758	6.5655	5.2785	4.2363	2.8260	2.1850	1.1000	4.5015	6.8743	8.0496	7.4108	5.2838	2.5974	3.1441	3.0899	2.5336	1.7765		1.7764
H21	5.2785	6.5655	6.9758	6.2299	4.8559	4.2363	2.8260	2.1850	1.1000	5.2838	7.4108	8.0496	6.8743	4.5015	3.1441	2.5974	2.5336	3.0899	1.7765	1.7764

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	120.143	C1	C2	H11	119.810
C1	C6	C5	118.228	C1	C6	C7	120.877
C2	C1	C6	121.020	C2	C1	H10	119.514
C2	C3	C4	119.445	C2	C3	H12	120.277
C3	C2	H11	120.046	C3	C4	C5	120.143
C3	C4	H13	120.046	C4	C3	H12	120.277
C4	C5	C6	121.020	C4	C5	H14	119.514
C5	C4	H13	119.810	C5	C6	C7	120.877
C6	C1	H10	119.466	C6	C5	H14	119.466
C6	C7	C8	113.047	C6	C7	H15	109.465
C6	C7	H16	109.465	C7	C8	C9	112.737
C7	C8	H17	108.988	C7	C8	H18	108.988
C8	C7	H15	108.957	C8	C7	H16	108.957
C8	C9	H19	111.167	C8	C9	H20	111.132
C8	C9	H21	111.132	C9	C8	H17	109.811
C9	C8	H18	109.811	H15	C7	H16	106.752
H17	C8	H18	106.296	H19	C9	H20	107.776
H19	C9	H21	107.776	H20	C9	H21	107.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.721
2	C	0.351
3	C	0.705
4	C	0.351
5	C	0.721
6	C	1.881
7	C	0.697
8	C	1.033
9	C	0.812
10	H	-1.015
11	H	-0.771
12	H	-0.755
13	H	-0.771
14	H	-1.015
15	H	-0.573
16	H	-0.573
17	H	-0.499
18	H	-0.499
19	H	-0.284
20	H	-0.259
21	H	-0.259

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

	x	y	z	Total
	-0.153	0.407	0.000	0.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.952	-0.096	0.000
y	-0.096	-53.920	0.000
z	0.000	0.000	-52.709

Traceless
	x	y	z
x	-6.637	-0.096	0.000
y	-0.096	2.411	0.000
z	0.000	0.000	4.226

Polar
3z²-r²	8.453
x²-y²	-6.032
xy	-0.096
xz	0.000
yz	0.000

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

	x	y	z
x	11.726	-1.175	0.000
y	-1.175	21.074	0.000
z	0.000	0.000	16.322

<r²> (average value of r²) Å²

<r²>	442.952
(<r²>)^1/2	21.046

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

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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