CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-310.698996
Energy at 298.15K
HF Energy	-310.698996
Nuclear repulsion energy	338.123599

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3075	0.01
2	A	3108	3055	0.00
3	A	3069	3016	0.00
4	A	3041	2989	39.37
5	A	2977	2926	3.03
6	A	1626	1598	0.03
7	A	1583	1556	0.00
8	A	1466	1440	12.90
9	A	1461	1436	0.00
10	A	1387	1363	0.09
11	A	1312	1289	0.00
12	A	1205	1184	0.17
13	A	1188	1168	0.02
14	A	1038	1020	6.38
15	A	1005	988	0.00
16	A	934	918	0.00
17	A	822	808	0.45
18	A	777	764	43.31
19	A	645	634	0.00
20	A	477	469	18.56
21	A	453	445	0.98
22	A	402	395	0.00
23	A	381	375	0.00
24	A	127	125	2.28
25	A	33i	32i	0.00
26	B	3125	3071	71.17
27	B	3108	3055	33.62
28	B	3069	3016	41.63
29	B	3041	2989	7.82
30	B	2977	2926	93.65
31	B	1519	1493	26.33
32	B	1475	1450	18.05
33	B	1465	1440	0.20
34	B	1412	1387	0.02
35	B	1387	1363	0.34
36	B	1340	1317	0.11
37	B	1214	1193	4.49
38	B	1123	1104	6.78
39	B	1032	1014	13.07
40	B	1017	999	0.50
41	B	972	955	0.01
42	B	917	901	0.39
43	B	817	803	0.09
44	B	719	707	0.01
45	B	688	676	0.03
46	B	297	292	0.02
47	B	283	278	0.68
48	B	45i	45i	0.66

Unscaled Zero Point Vibrational Energy (zpe) 33264.6 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 32692.4 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 B97D3/6-31+G**

A	B	C
0.17800	0.04724	0.03787

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.428	-0.010
C2	-1.204	0.701	-0.013
C3	-1.204	-0.701	-0.013
C4	0.000	-1.428	-0.010
C5	1.204	-0.701	-0.013
C6	1.204	0.701	-0.013
H7	-2.155	1.238	-0.022
H8	-2.154	-1.238	-0.022
H9	2.155	-1.238	-0.022
H10	2.154	1.238	-0.022
C11	0.000	2.941	0.024
C12	-0.000	-2.941	0.024
H13	0.001	3.312	1.061
H14	0.889	3.353	-0.473
H15	-0.890	3.353	-0.470
H16	-0.001	-3.312	1.061
H17	-0.889	-3.353	-0.473
H18	0.890	-3.353	-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		1.4069	2.4457	2.8560	2.4457	1.4069	2.1629	3.4276	3.4276	2.1629	1.5132	4.3689	2.1671	2.1701	2.1701	4.8596	4.8847	4.8848
C2	1.4069		1.4013	2.4457	2.7865	2.4085	1.0916	2.1588	3.8780	3.4015	2.5437	3.8356	3.0704	3.4097	2.7097	4.3247	4.0916	4.5853
C3	2.4457	1.4013		1.4069	2.4085	2.7865	2.1588	1.0916	3.4015	3.8780	3.8356	2.5436	4.3255	4.5850	4.0913	3.0694	2.7101	3.4101
C4	2.8560	2.4457	1.4069		1.4069	2.4457	3.4276	2.1629	2.1629	3.4276	4.3689	1.5132	4.8596	4.8847	4.8848	2.1671	2.1701	2.1701
C5	2.4457	2.7865	2.4085	1.4069		1.4013	3.8780	3.4015	1.0916	2.1588	3.8356	2.5437	4.3247	4.0916	4.5853	3.0704	3.4097	2.7097
C6	1.4069	2.4085	2.7865	2.4457	1.4013		3.4015	3.8780	2.1588	1.0916	2.5436	3.8356	3.0694	2.7101	3.4101	4.3255	4.5850	4.0913
H7	2.1629	1.0916	2.1588	3.4276	3.8780	3.4015		2.4756	4.9695	4.3090	2.7468	4.7015	3.1818	3.7334	2.5048	5.1489	4.7832	5.5266
H8	3.4276	2.1588	1.0916	2.1629	3.4015	3.8780	2.4756		4.3090	4.9695	4.7016	2.7466	5.1501	5.5261	4.7828	3.1799	2.5057	3.7340
H9	3.4276	3.8780	3.4015	2.1629	1.0916	2.1588	4.9695	4.3090		2.4756	4.7015	2.7468	5.1489	4.7832	5.5266	3.1818	3.7334	2.5048
H10	2.1629	3.4015	3.8780	3.4276	2.1588	1.0916	4.3090	4.9695	2.4756		2.7466	4.7016	3.1799	2.5057	3.7340	5.1501	5.5261	4.7828
C11	1.5132	2.5437	3.8356	4.3689	3.8356	2.5436	2.7468	4.7016	4.7015	2.7466		5.8816	1.1013	1.0983	1.0983	6.3384	6.3755	6.3755
C12	4.3689	3.8356	2.5436	1.5132	2.5437	3.8356	4.7015	2.7466	2.7468	4.7016	5.8816		6.3384	6.3755	6.3755	1.1013	1.0983	1.0983
H13	2.1671	3.0704	4.3255	4.8596	4.3247	3.0694	3.1818	5.1501	5.1489	3.1799	1.1013	6.3384		1.7723	1.7722	6.6244	6.8969	6.8962
H14	2.1701	3.4097	4.5850	4.8847	4.0916	2.7101	3.7334	5.5261	4.7832	2.5057	1.0983	6.3755	1.7723		1.7786	6.8969	6.9373	6.7058
H15	2.1701	2.7097	4.0913	4.8848	4.5853	3.4101	2.5048	4.7828	5.5266	3.7340	1.0983	6.3755	1.7722	1.7786		6.8962	6.7058	6.9380
H16	4.8596	4.3247	3.0694	2.1671	3.0704	4.3255	5.1489	3.1799	3.1818	5.1501	6.3384	1.1013	6.6244	6.8969	6.8962		1.7723	1.7722
H17	4.8847	4.0916	2.7101	2.1701	3.4097	4.5850	4.7832	2.5057	3.7334	5.5261	6.3755	1.0983	6.8969	6.9373	6.7058	1.7723		1.7786
H18	4.8848	4.5853	3.4101	2.1701	2.7097	4.0913	5.5266	3.7340	2.5048	4.7828	6.3755	1.0983	6.8962	6.7058	6.9380	1.7722	1.7786

picture of paraxylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.057	C1	C2	H7	119.238
C1	C6	C5	121.112	C1	C6	H10	119.231
C1	C11	H13	111.121	C1	C11	H14	111.257
C1	C11	H15	111.349	C2	C1	C6	117.831
C2	C1	C11	121.173	C2	C3	C4	121.112
C2	C3	H8	119.657	C3	C2	H7	119.704
C3	C4	C5	117.831	C3	C4	C12	120.987
C4	C3	H8	119.231	C4	C5	C6	121.057
C4	C5	H9	119.238	C4	C12	H16	111.121
C4	C12	H17	111.257	C4	C12	H18	111.349
C5	C4	C12	121.173	C5	C6	H10	119.657
C6	C1	C11	120.987	C6	C5	H9	119.704
H13	C11	H14	107.519	H13	C11	H15	107.484
H14	C11	H15	107.927	H16	C12	H17	107.519
H16	C12	H18	107.484	H17	C12	H18	107.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.335
2	C	-0.207
3	C	-0.205
4	C	0.335
5	C	-0.207
6	C	-0.205
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125
11	C	-0.660
12	C	-0.660
13	H	0.171
14	H	0.158
15	H	0.158
16	H	0.171
17	H	0.158
18	H	0.158

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	0.093	0.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.014	0.001	0.000
y	0.001	-44.455	0.000
z	0.000	0.000	-52.605

Traceless
	x	y	z
x	2.516	0.001	0.000
y	0.001	4.854	0.000
z	0.000	0.000	-7.370

Polar
3z²-r²	-14.741
x²-y²	-1.559
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	14.676	0.001	0.000
y	0.001	18.826	0.000
z	0.000	0.000	8.944

<r²> (average value of r²) Å²

<r²>	302.548
(<r²>)^1/2	17.394

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)