CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-350.082019
Energy at 298.15K	-350.094381
HF Energy	-350.082019
Nuclear repulsion energy	410.813047

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3095	23.74
2	A'	3117	3073	7.49
3	A'	3101	3058	12.65
4	A'	3044	3001	42.81
5	A'	2977	2935	81.48
6	A'	2971	2929	23.50
7	A'	2965	2923	3.05
8	A'	1609	1586	7.74
9	A'	1499	1478	11.66
10	A'	1482	1461	5.53
11	A'	1467	1446	0.06
12	A'	1457	1437	0.23
13	A'	1380	1361	0.82
14	A'	1346	1327	2.39
15	A'	1287	1269	1.16
16	A'	1204	1187	1.42
17	A'	1181	1165	0.20
18	A'	1086	1071	7.38
19	A'	1033	1019	3.57
20	A'	1018	1004	0.39
21	A'	1004	990	0.02
22	A'	968	955	0.05
23	A'	903	890	0.27
24	A'	875	863	1.49
25	A'	810	799	0.32
26	A'	744	734	21.27
27	A'	696	687	39.47
28	A'	587	579	4.23
29	A'	497	490	8.42
30	A'	306	302	0.03
31	A'	271	267	0.48
32	A'	96	94	0.29
33	A"	3125	3082	47.78
34	A"	3103	3059	7.78
35	A"	3038	2996	70.18
36	A"	3014	2972	11.14
37	A"	2992	2951	0.30
38	A"	1589	1567	0.88
39	A"	1470	1449	4.93
40	A"	1457	1436	6.01
41	A"	1340	1322	0.23
42	A"	1336	1317	0.38
43	A"	1298	1280	0.30
44	A"	1225	1208	0.31
45	A"	1161	1145	0.06
46	A"	1104	1088	3.87
47	A"	1050	1035	1.43
48	A"	947	934	0.01
49	A"	862	850	0.60
50	A"	829	818	0.02
51	A"	732	721	1.40
52	A"	626	617	0.02
53	A"	401	396	0.00
54	A"	340	335	0.09
55	A"	229	226	0.01
56	A"	76	75	0.02
57	A"	19	19	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39741.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 39185.2 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 B97D3/cc-pVTZ

A	B	C
0.14504	0.02849	0.02550

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.401	-0.738	1.202
C2	0.401	-2.133	1.206
C3	0.401	-2.836	0.000
C4	0.401	-2.133	-1.206
C5	0.401	-0.738	-1.202
C6	0.402	-0.020	0.000
C7	0.346	1.487	0.000
C8	-1.097	2.025	0.000
C9	-1.159	3.553	0.000
H10	0.405	-0.196	2.145
H11	0.406	-2.671	2.149
H12	0.404	-3.922	0.000
H13	0.406	-2.671	-2.149
H14	0.405	-0.196	-2.145
H15	0.872	1.878	0.880
H16	0.872	1.878	-0.880
H17	-1.622	1.626	-0.877
H18	-1.622	1.626	0.877
H19	-2.194	3.910	0.000
H20	-0.661	3.967	0.884
H21	-0.661	3.967	-0.884

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		1.3947	2.4177	2.7825	2.4044	1.4004	2.5300	3.3648	4.7213	1.0878	2.1528	3.4032	3.8691	3.3909	2.6774	3.3766	3.7424	3.1288	5.4579	4.8340	5.2554
C2	1.3947		1.3955	2.4111	2.7825	2.4327	3.8160	4.5806	6.0177	2.1529	1.0866	2.1573	3.3978	3.8703	4.0513	4.5451	4.7497	4.2815	6.6865	6.2000	6.5348
C3	2.4177	1.3955		1.3955	2.4177	2.8158	4.3233	5.0856	6.5760	3.4015	2.1556	1.0862	2.1556	3.4015	4.8181	4.8181	4.9766	4.9766	7.2277	6.9415	6.9415
C4	2.7825	2.4111	1.3955		1.3947	2.4327	3.8160	4.5806	6.0177	3.8703	3.3978	2.1573	1.0866	2.1529	4.5451	4.0513	4.2815	4.7497	6.6865	6.5348	6.2000
C5	2.4044	2.7825	2.4177	1.3947		1.4004	2.5300	3.3648	4.7213	3.3909	3.8691	3.4032	2.1528	1.0878	3.3766	2.6774	3.1288	3.7424	5.4579	5.2554	4.8340
C6	1.4004	2.4327	2.8158	2.4327	1.4004		1.5082	2.5347	3.8985	2.1523	3.4132	3.9019	3.4132	2.1523	2.1442	2.1442	2.7519	2.7519	4.7099	4.2197	4.2197
C7	2.5300	3.8160	4.3233	3.8160	2.5300	1.5082		1.5395	2.5555	2.7272	4.6816	5.4095	4.6816	2.7272	1.0973	1.0973	2.1590	2.1590	3.5102	2.8186	2.8186
C8	3.3648	4.5806	5.0856	4.5806	3.3648	2.5347	1.5395		1.5294	3.4333	5.3786	6.1328	5.3786	3.4333	2.1616	2.1616	1.0972	1.0972	2.1817	2.1783	2.1783
C9	4.7213	6.0177	6.5760	6.0177	4.7213	3.8985	2.5555	1.5294		4.5934	6.7681	7.6362	6.7681	4.5934	2.7758	2.7758	2.1669	2.1669	1.0949	1.0962	1.0962
H10	1.0878	2.1529	3.4015	3.8703	3.3909	2.1523	2.7272	3.4333	4.5934		2.4756	4.2994	4.9569	4.2902	2.4734	3.6973	4.0697	3.0063	5.3120	4.4784	5.2576
H11	2.1528	1.0866	2.1556	3.3978	3.8691	3.4132	4.6816	5.3786	6.7681	2.4756		2.4866	4.2987	4.9569	4.7458	5.4855	5.6337	4.9193	7.3958	6.8415	7.3762
H12	3.4032	2.1573	1.0862	2.1573	3.4032	3.9019	5.4095	6.1328	7.6362	4.2994	2.4866		2.4866	4.2994	5.8848	5.8848	5.9710	5.9710	8.2518	8.0094	8.0094
H13	3.8691	3.3978	2.1556	1.0866	2.1528	3.4132	4.6816	5.3786	6.7681	4.9569	4.2987	2.4866		2.4756	5.4855	4.7458	4.9193	5.6337	7.3958	7.3762	6.8415
H14	3.3909	3.8703	3.4015	2.1529	1.0878	2.1523	2.7272	3.4333	4.5934	4.2902	4.9569	4.2994	2.4756		3.6973	2.4734	3.0063	4.0697	5.3120	5.2576	4.4784
H15	2.6774	4.0513	4.8181	4.5451	3.3766	2.1442	1.0973	2.1616	2.7758	2.4734	4.7458	5.8848	5.4855	3.6973		1.7604	3.0614	2.5070	3.7823	2.5913	3.1350
H16	3.3766	4.5451	4.8181	4.0513	2.6774	2.1442	1.0973	2.1616	2.7758	3.6973	5.4855	5.8848	4.7458	2.4734	1.7604		2.5070	3.0614	3.7823	3.1350	2.5913
H17	3.7424	4.7497	4.9766	4.2815	3.1288	2.7519	2.1590	1.0972	2.1669	4.0697	5.6337	5.9710	4.9193	3.0063	3.0614	2.5070		1.7538	2.5128	3.0831	2.5307
H18	3.1288	4.2815	4.9766	4.7497	3.7424	2.7519	2.1590	1.0972	2.1669	3.0063	4.9193	5.9710	5.6337	4.0697	2.5070	3.0614	1.7538		2.5128	2.5307	3.0831
H19	5.4579	6.6865	7.2277	6.6865	5.4579	4.7099	3.5102	2.1817	1.0949	5.3120	7.3958	8.2518	7.3958	5.3120	3.7823	3.7823	2.5128	2.5128		1.7706	1.7706
H20	4.8340	6.2000	6.9415	6.5348	5.2554	4.2197	2.8186	2.1783	1.0962	4.4784	6.8415	8.0094	7.3762	5.2576	2.5913	3.1350	3.0831	2.5307	1.7706		1.7684
H21	5.2554	6.5348	6.9415	6.2000	4.8340	4.2197	2.8186	2.1783	1.0962	5.2576	7.3762	8.0094	6.8415	4.4784	3.1350	2.5913	2.5307	3.0831	1.7706	1.7684

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	120.106	C1	C2	H11	119.860
C1	C6	C5	118.261	C1	C6	C7	120.845
C2	C1	C6	121.010	C2	C1	H10	119.755
C2	C3	C4	119.507	C2	C3	H12	120.246
C3	C2	H11	120.034	C3	C4	C5	120.106
C3	C4	H13	120.034	C4	C3	H12	120.246
C4	C5	C6	121.010	C4	C5	H14	119.755
C5	C4	H13	119.860	C5	C6	C7	120.845
C6	C1	H10	119.235	C6	C5	H14	119.235
C6	C7	C8	112.617	C6	C7	H15	109.728
C6	C7	H16	109.728	C7	C8	C9	112.869
C7	C8	H17	108.769	C7	C8	H18	108.769
C8	C7	H15	108.993	C8	C7	H16	108.993
C8	C9	H19	111.493	C8	C9	H20	111.024
C8	C9	H21	111.024	C9	C8	H17	110.058
C9	C8	H18	110.058	H15	C7	H16	106.598
H17	C8	H18	106.078	H19	C9	H20	107.790
H19	C9	H21	107.790	H20	C9	H21	107.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.092
3	C	-0.108
4	C	-0.092
5	C	-0.129
6	C	0.093
7	C	-0.136
8	C	-0.103
9	C	-0.266
10	H	0.083
11	H	0.091
12	H	0.093
13	H	0.091
14	H	0.083
15	H	0.064
16	H	0.064
17	H	0.076
18	H	0.076
19	H	0.085
20	H	0.078
21	H	0.078

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

	x	y	z	Total
	-0.151	0.373	0.000	0.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.929	-0.074	0.000
y	-0.074	-53.108	0.000
z	0.000	0.000	-52.094

Traceless
	x	y	z
x	-6.328	-0.074	0.000
y	-0.074	2.403	0.000
z	0.000	0.000	3.925

Polar
3z²-r²	7.849
x²-y²	-5.821
xy	-0.074
xz	0.000
yz	0.000

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

	x	y	z
x	10.317	-1.289	0.000
y	-1.289	20.587	0.000
z	0.000	0.000	15.700

<r²> (average value of r²) Å²

<r²>	438.934
(<r²>)^1/2	20.951

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

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