CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-309.984612
Energy at 298.15K
HF Energy	-308.800765
Nuclear repulsion energy	341.076741

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3063	21.32
2	A'	3269	3045	23.28
3	A'	3260	3037	1.16
4	A'	3248	3026	20.32
5	A'	3217	2997	23.73
6	A'	3217	2997	10.25
7	A'	3125	2911	15.00
8	A'	3124	2911	48.46
9	A'	1718	1601	17.88
10	A'	1695	1579	3.31
11	A'	1577	1469	13.86
12	A'	1561	1454	17.86
13	A'	1547	1441	0.60
14	A'	1503	1400	0.23
15	A'	1473	1372	0.21
16	A'	1470	1370	0.25
17	A'	1378	1284	0.01
18	A'	1336	1244	0.80
19	A'	1304	1215	0.02
20	A'	1230	1146	0.37
21	A'	1212	1130	0.53
22	A'	1151	1072	3.81
23	A'	1063	990	0.80
24	A'	1031	961	2.67
25	A'	1029	959	0.43
26	A'	944	880	1.97
27	A'	749	698	0.08
28	A'	551	513	0.12
29	A'	528	492	0.64
30	A'	407	379	0.29
31	A'	277	258	0.41
32	A"	3196	2978	26.67
33	A"	3196	2978	6.91
34	A"	1533	1428	2.99
35	A"	1532	1427	8.67
36	A"	1075	1002	0.05
37	A"	1070	997	1.36
38	A"	920	857	0.12
39	A"	885	824	0.00
40	A"	866	807	1.42
41	A"	766	714	69.66
42	A"	447	416	0.01
43	A"	421	392	0.00
44	A"	409	381	4.83
45	A"	210	195	0.03
46	A"	187	174	4.80
47	A"	64i	60i	0.22
48	A"	73i	68i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34526.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 32164.9 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 MP3=FULL/6-31+G**

A	B	C
0.11931	0.05878	0.03996

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.220	0.273	0.000
C2	0.000	0.951	0.000
C3	-1.227	0.268	0.000
C4	-1.214	-1.128	0.000
C5	0.001	-1.824	0.000
C6	1.208	-1.130	0.000
C7	2.530	1.023	0.000
C8	-2.523	1.041	0.000
H9	-0.003	2.034	0.000
H10	-2.147	-1.674	0.000
H11	0.000	-2.905	0.000
H12	2.143	-1.674	0.000
H13	3.122	0.772	0.879
H14	2.364	2.098	0.000
H15	3.122	0.772	-0.879
H16	-2.596	1.680	0.879
H17	-3.377	0.368	0.000
H18	-2.596	1.680	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3952	2.4463	2.8078	2.4257	1.4040	1.5093	3.8203	2.1436	3.8893	3.4042	2.1551	2.1544	2.1541	2.1544	4.1609	4.5981	4.1609
C2	1.3952		1.4041	2.4070	2.7750	2.4065	2.5306	2.5244	1.0834	3.3914	3.8559	3.3886	3.2485	2.6280	3.2485	2.8365	3.4274	2.8365
C3	2.4463	1.4041		1.3953	2.4253	2.8072	3.8314	1.5093	2.1493	2.1491	3.4015	3.8891	4.4654	4.0307	4.4654	2.1550	2.1532	2.1550
C4	2.8078	2.4070	1.3953		1.4002	2.4213	4.3171	2.5330	3.3860	1.0815	2.1523	3.4011	4.8148	4.8175	4.8148	3.2508	2.6304	3.2508
C5	2.4257	2.7750	2.4253	1.4002		1.3916	3.8078	3.8181	3.8584	2.1529	1.0809	2.1475	4.1539	4.5792	4.1539	4.4494	4.0274	4.4494
C6	1.4040	2.4065	2.8072	2.4213	1.3916		2.5270	4.3164	3.3885	3.3981	2.1462	1.0819	2.8388	3.4297	2.8388	4.8106	4.8238	4.8106
C7	1.5093	2.5306	3.8314	4.3171	3.8078	2.5270		5.0524	2.7268	5.3986	4.6719	2.7243	1.0895	1.0878	1.0895	5.2421	5.9433	5.2421
C8	3.8203	2.5244	1.5093	2.5330	3.8181	4.3164	5.0524		2.7089	2.7414	4.6835	5.3983	5.7193	5.0003	5.7193	1.0895	1.0878	1.0895
H9	2.1436	1.0834	2.1493	3.3860	3.8584	3.3885	2.7268	2.7089		4.2840	4.9393	4.2843	3.4829	2.3680	3.4829	2.7615	3.7637	2.7615
H10	3.8893	3.3914	2.1491	1.0815	2.1529	3.3981	5.3986	2.7414	4.2840		2.4744	4.2899	5.8754	5.8808	5.8754	3.4969	2.3848	3.4969
H11	3.4042	3.8559	3.4015	2.1523	1.0809	2.1462	4.6719	4.6835	4.9393	2.4744		2.4716	4.9032	5.5336	4.9032	5.3419	4.7033	5.3419
H12	2.1551	3.3886	3.8891	3.4011	2.1475	1.0819	2.7243	5.3983	4.2843	4.2899	2.4716		2.7774	3.7784	2.7774	5.8723	5.8862	5.8723
H13	2.1544	3.2485	4.4654	4.8148	4.1539	2.8388	1.0895	5.7193	3.4829	5.8754	4.9032	2.7774		1.7622	1.7585	5.7901	6.5713	6.0513
H14	2.1541	2.6280	4.0307	4.8175	4.5792	3.4297	1.0878	5.0003	2.3680	5.8808	5.5336	3.7784	1.7622		1.7622	5.0554	5.9969	5.0554
H15	2.1544	3.2485	4.4654	4.8148	4.1539	2.8388	1.0895	5.7193	3.4829	5.8754	4.9032	2.7774	1.7585	1.7622		6.0513	6.5713	5.7901
H16	4.1609	2.8365	2.1550	3.2508	4.4494	4.8106	5.2421	1.0895	2.7615	3.4969	5.3419	5.8723	5.7901	5.0554	6.0513		1.7620	1.7588
H17	4.5981	3.4274	2.1532	2.6304	4.0274	4.8238	5.9433	1.0878	3.7637	2.3848	4.7033	5.8862	6.5713	5.9969	6.5713	1.7620		1.7620
H18	4.1609	2.8365	2.1550	3.2508	4.4494	4.8106	5.2421	1.0895	2.7615	3.4969	5.3419	5.8723	6.0513	5.0554	5.7901	1.7588	1.7620

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	121.824	C1	C2	H9	119.198
C1	C6	C5	120.379	C1	C6	H12	119.646
C1	C7	H13	110.959	C1	C7	H14	111.045
C1	C7	H15	110.959	C2	C1	C6	118.564
C2	C1	C7	121.165	C2	C3	C4	118.591
C2	C3	C8	120.060	C3	C2	H9	118.978
C3	C4	C5	120.355	C3	C4	H10	119.851
C3	C8	H16	111.004	C3	C8	H17	110.969
C3	C8	H18	111.004	C4	C3	C8	121.349
C4	C5	C6	120.286	C4	C5	H11	119.777
C5	C4	H10	119.794	C5	C6	H12	119.975
C6	C1	C7	120.271	C6	C5	H11	119.936
H13	C7	H14	108.066	H13	C7	H15	107.606
H14	C7	H15	108.066	H16	C8	H17	108.046
H16	C8	H18	107.632	H17	C8	H18	108.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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 (meta-xylene)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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