CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-350.092861
Energy at 298.15K	-350.105198
HF Energy	-350.092861
Nuclear repulsion energy	407.589932

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3094	24.19
2	A'	3085	3073	7.98
3	A'	3070	3058	11.87
4	A'	3010	2998	44.92
5	A'	2950	2939	82.33
6	A'	2946	2934	14.60
7	A'	2936	2925	6.40
8	A'	1581	1575	6.21
9	A'	1480	1475	11.03
10	A'	1476	1471	6.78
11	A'	1461	1456	0.28
12	A'	1451	1445	0.36
13	A'	1374	1369	1.00
14	A'	1333	1327	2.06
15	A'	1276	1271	1.46
16	A'	1182	1177	0.98
17	A'	1172	1167	0.18
18	A'	1072	1068	7.43
19	A'	1020	1016	3.72
20	A'	997	993	0.47
21	A'	989	985	0.09
22	A'	957	954	0.04
23	A'	893	890	0.26
24	A'	862	859	1.30
25	A'	798	794	0.56
26	A'	736	733	24.98
27	A'	692	689	38.85
28	A'	583	580	4.11
29	A'	492	490	8.39
30	A'	300	299	0.02
31	A'	270	269	0.53
32	A'	100	100	0.30
33	A"	3093	3081	48.83
34	A"	3072	3060	6.96
35	A"	3006	2994	72.48
36	A"	2980	2969	12.04
37	A"	2959	2948	0.76
38	A"	1562	1556	1.06
39	A"	1465	1459	6.42
40	A"	1439	1434	5.56
41	A"	1326	1320	0.53
42	A"	1310	1305	0.07
43	A"	1286	1281	0.23
44	A"	1214	1210	0.32
45	A"	1155	1150	0.07
46	A"	1094	1089	3.95
47	A"	1039	1035	1.39
48	A"	933	929	0.00
49	A"	856	852	0.69
50	A"	822	819	0.03
51	A"	728	726	1.25
52	A"	621	619	0.03
53	A"	401	399	0.00
54	A"	335	334	0.07
55	A"	231	230	0.00
56	A"	83	83	0.01
57	A"	42	41	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39350.4 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 39196.9 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 BLYP/6-311G**

A	B	C
0.14439	0.02785	0.02493

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.759	1.209
C2	0.391	-2.162	1.212
C3	0.390	-2.870	0.000
C4	0.391	-2.162	-1.212
C5	0.391	-0.759	-1.209
C6	0.389	-0.034	0.000
C7	0.350	1.491	0.000
C8	-1.090	2.074	0.000
C9	-1.120	3.617	0.000
H10	0.397	-0.218	2.158
H11	0.396	-2.702	2.160
H12	0.394	-3.960	0.000
H13	0.396	-2.702	-2.160
H14	0.397	-0.218	-2.158
H15	0.889	1.871	0.882
H16	0.889	1.871	-0.882
H17	-1.631	1.692	-0.880
H18	-1.631	1.692	0.880
H19	-2.151	3.998	0.000
H20	-0.614	4.026	0.887
H21	-0.614	4.026	-0.887

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		1.4036	2.4330	2.7993	2.4190	1.4100	2.5544	3.4173	4.7844	1.0921	2.1639	3.4224	3.8902	3.4110	2.6967	3.3970	3.8022	3.1938	5.5271	4.8994	5.3195
C2	1.4036		1.4038	2.4249	2.7993	2.4494	3.8493	4.6482	6.0952	2.1620	1.0910	2.1686	3.4158	3.8913	4.0776	4.5721	4.8288	4.3647	6.7734	6.2775	6.6113
C3	2.4330	1.4038		1.4038	2.4330	2.8358	4.3608	5.1602	6.6601	3.4190	2.1668	1.0905	2.1668	3.4190	4.8481	4.8481	5.0660	5.0660	7.3228	7.0245	7.0245
C4	2.7993	2.4249	1.4038		1.4036	2.4494	3.8493	4.6482	6.0952	3.8913	3.4158	2.1686	1.0910	2.1620	4.5721	4.0776	4.3647	4.8288	6.7734	6.6113	6.2775
C5	2.4190	2.7993	2.4330	1.4036		1.4100	2.5544	3.4173	4.7844	3.4110	3.8902	3.4224	2.1639	1.0921	3.3970	2.6967	3.1938	3.8022	5.5271	5.3195	4.8994
C6	1.4100	2.4494	2.8358	2.4494	1.4100		1.5253	2.5748	3.9503	2.1662	3.4334	3.9263	3.4334	2.1662	2.1582	2.1582	2.7986	2.7986	4.7652	4.2748	4.2748
C7	2.5544	3.8493	4.3608	3.8493	2.5544	1.5253		1.5535	2.5845	2.7535	4.7173	5.4513	4.7173	2.7535	1.1015	1.1015	2.1769	2.1769	3.5410	2.8533	2.8533
C8	3.4173	4.6482	5.1602	4.6482	3.4173	2.5748	1.5535		1.5437	3.4820	5.4486	6.2137	5.4486	3.4820	2.1763	2.1763	1.1012	1.1012	2.1973	2.1967	2.1967
C9	4.7844	6.0952	6.6601	6.0952	4.7844	3.9503	2.5845	1.5437		4.6550	6.8484	7.7270	6.8484	4.6550	2.8036	2.8036	2.1779	2.1779	1.0992	1.1002	1.1002
H10	1.0921	2.1620	3.4190	3.8913	3.4110	2.1662	2.7535	3.4820	4.6550		2.4843	4.3200	4.9823	4.3168	2.4973	3.7217	4.1223	3.0656	5.3786	4.5441	5.3207
H11	2.1639	1.0910	2.1668	3.4158	3.8902	3.4334	4.7173	5.4486	6.8484	2.4843		2.4998	4.3207	4.9823	4.7745	5.5152	5.7148	5.0057	7.4867	6.9217	7.4550
H12	3.4224	2.1686	1.0905	2.1686	3.4224	3.9263	5.4513	6.2137	7.7270	4.3200	2.4998		2.4998	4.3200	5.9186	5.9186	6.0677	6.0677	8.3553	8.0981	8.0981
H13	3.8902	3.4158	2.1668	1.0910	2.1639	3.4334	4.7173	5.4486	6.8484	4.9823	4.3207	2.4998		2.4843	5.5152	4.7745	5.0057	5.7148	7.4867	7.4550	6.9217
H14	3.4110	3.8913	3.4190	2.1620	1.0921	2.1662	2.7535	3.4820	4.6550	4.3168	4.9823	4.3200	2.4843		3.7217	2.4973	3.0656	4.1223	5.3786	5.3207	4.5441
H15	2.6967	4.0776	4.8481	4.5721	3.3970	2.1582	1.1015	2.1763	2.8036	2.4973	4.7745	5.9186	5.5152	3.7217		1.7640	3.0802	2.5267	3.8133	2.6268	3.1671
H16	3.3970	4.5721	4.8481	4.0776	2.6967	2.1582	1.1015	2.1763	2.8036	3.7217	5.5152	5.9186	4.7745	2.4973	1.7640		2.5267	3.0802	3.8133	3.1671	2.6268
H17	3.8022	4.8288	5.0660	4.3647	3.1938	2.7986	2.1769	1.1012	2.1779	4.1223	5.7148	6.0677	5.0057	3.0656	3.0802	2.5267		1.7595	2.5228	3.0996	2.5465
H18	3.1938	4.3647	5.0660	4.8288	3.8022	2.7986	2.1769	1.1012	2.1779	3.0656	5.0057	6.0677	5.7148	4.1223	2.5267	3.0802	1.7595		2.5228	2.5465	3.0996
H19	5.5271	6.7734	7.3228	6.7734	5.5271	4.7652	3.5410	2.1973	1.0992	5.3786	7.4867	8.3553	7.4867	5.3786	3.8133	3.8133	2.5228	2.5228		1.7750	1.7750
H20	4.8994	6.2775	7.0245	6.6113	5.3195	4.2748	2.8533	2.1967	1.1002	4.5441	6.9217	8.0981	7.4550	5.3207	2.6268	3.1671	3.0996	2.5465	1.7750		1.7747
H21	5.3195	6.6113	7.0245	6.2775	4.8994	4.2748	2.8533	2.1967	1.1002	5.3207	7.4550	8.0981	6.9217	4.5441	3.1671	2.6268	2.5465	3.0996	1.7750	1.7747

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	119.799
C1	C6	C5	118.140	C1	C6	C7	120.921
C2	C1	C6	121.051	C2	C1	H10	119.546
C2	C3	C4	119.472	C2	C3	H12	120.264
C3	C2	H11	120.058	C3	C4	C5	120.143
C3	C4	H13	120.058	C4	C3	H12	120.264
C4	C5	C6	121.051	C4	C5	H14	119.546
C5	C4	H13	119.799	C5	C6	C7	120.921
C6	C1	H10	119.402	C6	C5	H14	119.402
C6	C7	C8	113.498	C6	C7	H15	109.435
C6	C7	H16	109.435	C7	C8	C9	113.122
C7	C8	H17	108.980	C7	C8	H18	108.980
C8	C7	H15	108.915	C8	C7	H16	108.915
C8	C9	H19	111.375	C8	C9	H20	111.268
C8	C9	H21	111.268	C9	C8	H17	109.731
C9	C8	H18	109.731	H15	C7	H16	106.396
H17	C8	H18	106.048	H19	C9	H20	107.612
H19	C9	H21	107.612	H20	C9	H21	107.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	-0.086
3	C	-0.082
4	C	-0.086
5	C	-0.059
6	C	-0.075
7	C	-0.183
8	C	-0.194
9	C	-0.284
10	H	0.072
11	H	0.082
12	H	0.083
13	H	0.082
14	H	0.072
15	H	0.104
16	H	0.104
17	H	0.104
18	H	0.104
19	H	0.104
20	H	0.098
21	H	0.098

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

	x	y	z	Total
	-0.118	0.310	0.000	0.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.665	-0.127	0.000
y	-0.127	-53.492	0.000
z	0.000	0.000	-52.612

Traceless
	x	y	z
x	-6.612	-0.127	0.000
y	-0.127	2.646	0.000
z	0.000	0.000	3.966

Polar
3z²-r²	7.932
x²-y²	-6.172
xy	-0.127
xz	0.000
yz	0.000

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

	x	y	z
x	9.409	-1.224	0.000
y	-1.224	20.109	0.000
z	0.000	0.000	15.337

<r²> (average value of r²) Å²

<r²>	447.851
(<r²>)^1/2	21.162

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

using model chemistry: BLYP/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: BLYP/6-311G**

States and conformations

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