CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-310.783222
Energy at 298.15K
HF Energy	-310.783222
Nuclear repulsion energy	339.677095

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	3118	3074	0.02
2	A	3098	3054	0.00
3	A	3056	3013	0.00
4	A	3027	2985	39.05
5	A	2971	2929	4.38
6	A	1620	1598	0.01
7	A	1579	1557	0.00
8	A	1461	1441	9.86
9	A	1458	1437	0.00
10	A	1382	1363	0.08
11	A	1317	1298	0.00
12	A	1204	1187	0.16
13	A	1186	1170	0.01
14	A	1041	1026	5.69
15	A	1005	991	0.00
16	A	941	928	0.00
17	A	825	814	0.45
18	A	785	774	31.78
19	A	649	639	0.00
20	A	482	475	16.00
21	A	456	450	0.52
22	A	404	399	0.00
23	A	381	376	0.00
24	A	127	125	1.78
25	A	18i	17i	0.00
26	B	3114	3071	62.56
27	B	3098	3054	30.21
28	B	3056	3013	38.95
29	B	3027	2984	8.17
30	B	2970	2929	77.14
31	B	1519	1497	27.93
32	B	1472	1451	16.78
33	B	1461	1440	0.01
34	B	1410	1391	0.03
35	B	1382	1363	0.34
36	B	1326	1307	0.25
37	B	1216	1199	4.86
38	B	1122	1107	6.28
39	B	1035	1021	12.19
40	B	1023	1008	0.08
41	B	970	957	0.00
42	B	927	914	0.75
43	B	823	811	0.07
44	B	721	711	0.00
45	B	703	693	0.08
46	B	297	293	0.01
47	B	282	278	0.61
48	B	39i	39i	0.41

Unscaled Zero Point Vibrational Energy (zpe) 33233.3 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 32768.1 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 B97D3/cc-pVTZ

A	B	C
0.17978	0.04766	0.03821

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.421	-0.009
C2	-1.198	0.697	-0.012
C3	-1.198	-0.697	-0.012
C4	0.000	-1.421	-0.009
C5	1.198	-0.697	-0.012
C6	1.198	0.697	-0.012
H7	-2.145	1.232	-0.021
H8	-2.145	-1.233	-0.021
H9	2.145	-1.232	-0.021
H10	2.145	1.233	-0.021
C11	0.000	2.928	0.022
C12	-0.000	-2.928	0.022
H13	0.002	3.300	1.055
H14	0.886	3.338	-0.474
H15	-0.888	3.338	-0.470
H16	-0.002	-3.300	1.055
H17	-0.886	-3.338	-0.474
H18	0.888	-3.338	-0.470

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	C11	C12	H13	H14	H15	H16	H17	H18
C1		1.3997	2.4330	2.8415	2.4330	1.3997	2.1530	3.4117	3.4116	2.1530	1.5079	4.3491	2.1596	2.1622	2.1622	4.8394	4.8624	4.8624
C2	1.3997		1.3938	2.4330	2.7719	2.3960	1.0877	2.1491	3.8596	3.3854	2.5329	3.8181	3.0588	3.3954	2.6982	4.3065	4.0728	4.5647
C3	2.4330	1.3938		1.3997	2.3960	2.7720	2.1491	1.0877	3.3854	3.8596	3.8182	2.5328	4.3077	4.5643	4.0723	3.0572	2.6989	3.3960
C4	2.8415	2.4330	1.3997		1.3997	2.4330	3.4116	2.1530	2.1530	3.4117	4.3491	1.5079	4.8394	4.8624	4.8624	2.1596	2.1622	2.1622
C5	2.4330	2.7719	2.3960	1.3997		1.3938	3.8596	3.3854	1.0877	2.1491	3.8181	2.5329	4.3065	4.0728	4.5647	3.0588	3.3954	2.6982
C6	1.3997	2.3960	2.7720	2.4330	1.3938		3.3854	3.8596	2.1491	1.0877	2.5328	3.8182	3.0572	2.6989	3.3960	4.3077	4.5643	4.0723
H7	2.1530	1.0877	2.1491	3.4116	3.8596	3.3854		2.4649	4.9472	4.2895	2.7346	4.6811	3.1691	3.7176	2.4928	5.1279	4.7618	5.5029
H8	3.4117	2.1491	1.0877	2.1530	3.3854	3.8596	2.4649		4.2895	4.9473	4.6812	2.7344	5.1296	5.5022	4.7611	3.1662	2.4943	3.7186
H9	3.4116	3.8596	3.3854	2.1530	1.0877	2.1491	4.9472	4.2895		2.4649	4.6811	2.7346	5.1279	4.7618	5.5029	3.1691	3.7176	2.4928
H10	2.1530	3.3854	3.8596	3.4117	2.1491	1.0877	4.2895	4.9473	2.4649		2.7344	4.6812	3.1662	2.4943	3.7186	5.1296	5.5022	4.7611
C11	1.5079	2.5329	3.8182	4.3491	3.8181	2.5328	2.7346	4.6812	4.6811	2.7344		5.8565	1.0976	1.0944	1.0943	6.3137	6.3476	6.3476
C12	4.3491	3.8181	2.5328	1.5079	2.5329	3.8182	4.6811	2.7344	2.7346	4.6812	5.8565		6.3137	6.3476	6.3476	1.0976	1.0944	1.0943
H13	2.1596	3.0588	4.3077	4.8394	4.3065	3.0572	3.1691	5.1296	5.1279	3.1662	1.0976	6.3137		1.7657	1.7657	6.6008	6.8693	6.8682
H14	2.1622	3.3954	4.5643	4.8624	4.0728	2.6989	3.7176	5.5022	4.7618	2.4943	1.0944	6.3476	1.7657		1.7733	6.8693	6.9064	6.6753
H15	2.1622	2.6982	4.0723	4.8624	4.5647	3.3960	2.4928	4.7611	5.5029	3.7186	1.0943	6.3476	1.7657	1.7733		6.8682	6.6753	6.9073
H16	4.8394	4.3065	3.0572	2.1596	3.0588	4.3077	5.1279	3.1662	3.1691	5.1296	6.3137	1.0976	6.6008	6.8693	6.8682		1.7657	1.7657
H17	4.8624	4.0728	2.6989	2.1622	3.3954	4.5643	4.7618	2.4943	3.7176	5.5022	6.3476	1.0944	6.8693	6.9064	6.6753	1.7657		1.7733
H18	4.8624	4.5647	3.3960	2.1622	2.6982	4.0723	5.5029	3.7186	2.4928	4.7611	6.3476	1.0943	6.8682	6.6753	6.9073	1.7657	1.7733

picture of paraxylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.040	C1	C2	H7	119.235
C1	C6	C5	121.095	C1	C6	H10	119.222
C1	C11	H13	111.091	C1	C11	H14	111.192
C1	C11	H15	111.291	C2	C1	C6	117.865
C2	C1	C11	121.161	C2	C3	C4	121.095
C2	C3	H8	119.682	C3	C2	H7	119.725
C3	C4	C5	117.865	C3	C4	C12	120.967
C4	C3	H8	119.222	C4	C5	C6	121.040
C4	C5	H9	119.235	C4	C12	H16	111.091
C4	C12	H17	111.192	C4	C12	H18	111.291
C5	C4	C12	121.161	C5	C6	H10	119.682
C6	C1	C11	120.967	C6	C5	H9	119.725
H13	C11	H14	107.548	H13	C11	H15	107.512
H14	C11	H15	108.032	H16	C12	H17	107.548
H16	C12	H18	107.512	H17	C12	H18	108.032

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.097
2	C	-0.123
3	C	-0.123
4	C	0.097
5	C	-0.123
6	C	-0.123
7	H	0.080
8	H	0.080
9	H	0.080
10	H	0.080
11	C	-0.267
12	C	-0.267
13	H	0.091
14	H	0.082
15	H	0.082
16	H	0.091
17	H	0.082
18	H	0.082

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

	x	y	z	Total
	0.000	0.000	0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.867	0.001	0.000
y	0.001	-44.582	0.000
z	0.000	0.000	-51.732

Traceless
	x	y	z
x	2.290	0.001	0.000
y	0.001	4.217	0.000
z	0.000	0.000	-6.507

Polar
3z²-r²	-13.015
x²-y²	-1.285
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	14.314	0.001	0.000
y	0.001	18.996	0.000
z	0.000	0.000	8.096

<r²> (average value of r²) Å²

<r²>	299.914
(<r²>)^1/2	17.318

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)

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 CH3C6H4CH3 (paraxylene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)