CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-308.870618
Energy at 298.15K	-308.880771
HF Energy	-308.870618
Nuclear repulsion energy	343.152503

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3037	24.06
2	A'	3325	3021	26.33
3	A'	3313	3010	2.35
4	A'	3310	3007	22.50
5	A'	3244	2947	34.27
6	A'	3244	2947	15.81
7	A'	3168	2879	20.80
8	A'	3168	2878	55.16
9	A'	1790	1626	30.21
10	A'	1767	1605	10.19
11	A'	1649	1498	16.76
12	A'	1626	1478	18.72
13	A'	1610	1463	0.97
14	A'	1568	1424	0.06
15	A'	1542	1401	0.00
16	A'	1540	1399	0.07
17	A'	1456	1323	0.03
18	A'	1364	1239	0.55
19	A'	1316	1196	0.51
20	A'	1274	1158	0.52
21	A'	1229	1117	2.16
22	A'	1198	1089	1.63
23	A'	1100	999	0.31
24	A'	1082	983	2.76
25	A'	1068	970	0.82
26	A'	975	886	0.97
27	A'	783	711	0.15
28	A'	576	524	0.16
29	A'	557	506	0.88
30	A'	433	393	0.38
31	A'	293	266	0.55
32	A"	3217	2923	33.96
33	A"	3217	2923	19.66
34	A"	1607	1461	0.85
35	A"	1607	1460	11.28
36	A"	1163	1056	0.07
37	A"	1160	1054	4.53
38	A"	1096	995	0.16
39	A"	1005	913	0.01
40	A"	989	899	4.10
41	A"	862	783	59.25
42	A"	742	674	8.47
43	A"	573	521	0.01
44	A"	482	438	5.83
45	A"	243	221	0.01
46	A"	214	195	4.90
47	A"	37	34	0.24
48	A"	32	29	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36076.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 32778.7 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 HF/TZVP

A	B	C
0.12096	0.05936	0.04041

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.209	0.270	0.000
C2	0.000	0.939	0.000
C3	-1.217	0.262	0.000
C4	-1.202	-1.120	0.000
C5	0.003	-1.807	0.000
C6	1.197	-1.122	0.000
C7	2.519	1.021	0.000
C8	-2.514	1.034	0.000
H9	-0.004	2.015	0.000
H10	-2.127	-1.667	0.000
H11	0.002	-2.882	0.000
H12	2.126	-1.664	0.000
H13	3.109	0.771	0.875
H14	2.357	2.091	0.000
H15	3.109	0.771	-0.875
H16	-2.587	1.671	0.875
H17	-3.366	0.367	0.000
H18	-2.587	1.671	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3816	2.4255	2.7827	2.4017	1.3920	1.5096	3.8000	2.1254	3.8577	3.3749	2.1405	2.1515	2.1533	2.1515	4.1399	4.5762	4.1399
C2	1.3816		1.3925	2.3838	2.7459	2.3832	2.5198	2.5154	1.0766	3.3639	3.8209	3.3609	3.2344	2.6239	3.2344	2.8277	3.4146	2.8277
C3	2.4255	1.3925		1.3813	2.4013	2.7820	3.8115	1.5096	2.1324	2.1327	3.3717	3.8576	4.4428	4.0151	4.4428	2.1520	2.1523	2.1520
C4	2.7827	2.3838	1.3813		1.3872	2.3990	4.2923	2.5216	3.3563	1.0750	2.1347	3.3723	4.7884	4.7937	4.7884	3.2360	2.6256	3.2360
C5	2.4017	2.7459	2.4013	1.3872		1.3766	3.7848	3.7953	3.8225	2.1349	1.0750	2.1280	4.1307	4.5542	4.1307	4.4238	4.0096	4.4238
C6	1.3920	2.3832	2.7820	2.3990	1.3766		2.5175	4.2914	3.3594	3.3687	2.1271	1.0757	2.8297	3.4164	2.8297	4.7839	4.8000	4.7839
C7	1.5096	2.5198	3.8115	4.2923	3.7848	2.5175		5.0321	2.7114	5.3673	4.6434	2.7134	1.0850	1.0827	1.0850	5.2208	5.9211	5.2208
C8	3.8000	2.5154	1.5096	2.5216	3.7953	4.2914	5.0321		2.6949	2.7284	4.6547	5.3671	5.6966	4.9844	5.6966	1.0851	1.0827	1.0851
H9	2.1254	1.0766	2.1324	3.3563	3.8225	3.3594	2.7114	2.6949		4.2508	4.8975	4.2515	3.4649	2.3624	3.4649	2.7493	3.7449	2.7493
H10	3.8577	3.3639	2.1327	1.0750	2.1349	3.3687	5.3673	2.7284	4.2508		2.4521	4.2534	5.8423	5.8512	5.8423	3.4812	2.3814	3.4812
H11	3.3749	3.8209	3.3717	2.1347	1.0750	2.1271	4.6434	4.6547	4.8975	2.4521		2.4480	4.8748	5.5027	4.8748	5.3105	4.6802	5.3105
H12	2.1405	3.3609	3.8576	3.3723	2.1280	1.0757	2.7134	5.3671	4.2515	4.2534	2.4480		2.7683	3.7626	2.7683	5.8398	5.8558	5.8398
H13	2.1515	3.2344	4.4428	4.7884	4.1307	2.8297	1.0850	5.6966	3.4649	5.8423	4.8748	2.7683		1.7534	1.7506	5.7670	6.5469	6.0269
H14	2.1533	2.6239	4.0151	4.7937	4.5542	3.4164	1.0827	4.9844	2.3624	5.8512	5.5027	3.7626	1.7534		1.7534	5.0390	5.9778	5.0390
H15	2.1515	3.2344	4.4428	4.7884	4.1307	2.8297	1.0850	5.6966	3.4649	5.8423	4.8748	2.7683	1.7506	1.7534		6.0269	6.5469	5.7670
H16	4.1399	2.8277	2.1520	3.2360	4.4238	4.7839	5.2208	1.0851	2.7493	3.4812	5.3105	5.8398	5.7670	5.0390	6.0269		1.7532	1.7508
H17	4.5762	3.4146	2.1523	2.6256	4.0096	4.8000	5.9211	1.0827	3.7449	2.3814	4.6802	5.8558	6.5469	5.9778	6.5469	1.7532		1.7532
H18	4.1399	2.8277	2.1520	3.2360	4.4238	4.7839	5.2208	1.0851	2.7493	3.4812	5.3105	5.8398	6.0269	5.0390	5.7670	1.7508	1.7532

picture of meta-xylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.934	C1	C2	H9	119.165
C1	C6	C5	120.334	C1	C6	H12	119.774
C1	C7	H13	110.974	C1	C7	H14	111.261
C1	C7	H15	110.974	C2	C1	C6	118.469
C2	C1	C7	121.217	C2	C3	C4	118.502
C2	C3	C8	120.117	C3	C2	H9	118.902
C3	C4	C5	120.307	C3	C4	H10	119.996
C3	C8	H16	111.014	C3	C8	H17	111.184
C3	C8	H18	111.014	C4	C3	C8	121.381
C4	C5	C6	120.453	C4	C5	H11	119.684
C5	C4	H10	119.696	C5	C6	H12	119.892
C6	C1	C7	120.313	C6	C5	H11	119.863
H13	C7	H14	107.966	H13	C7	H15	107.546
H14	C7	H15	107.966	H16	C8	H17	107.954
H16	C8	H18	107.568	H17	C8	H18	107.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.310
2	C	-0.347
3	C	0.298
4	C	-0.255
5	C	-0.021
6	C	-0.266
7	C	-0.379
8	C	-0.375
9	H	0.110
10	H	0.108
11	H	0.106
12	H	0.112
13	H	0.100
14	H	0.101
15	H	0.100
16	H	0.099
17	H	0.101
18	H	0.099

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

	x	y	z	Total
	0.047	0.354	0.000	0.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.744	-0.076	0.000
y	-0.076	-45.670	0.000
z	0.000	0.000	-53.222

Traceless
	x	y	z
x	4.703	-0.076	0.000
y	-0.076	3.313	0.000
z	0.000	0.000	-8.016

Polar
3z²-r²	-16.031
x²-y²	0.927
xy	-0.076
xz	0.000
yz	0.000

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

	x	y	z
x	15.606	-0.121	0.000
y	-0.121	13.940	0.000
z	0.000	0.000	8.242

<r²> (average value of r²) Å²

<r²>	285.173
(<r²>)^1/2	16.887

All results from a given calculation for CH₃C₆H₄CH₃ (meta-xylene)

using model chemistry: HF/TZVP

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 (meta-xylene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for CH₃C₆H₄CH₃ (meta-xylene)