CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-310.506189
Energy at 298.15K	-310.515831
HF Energy	-310.166376
Nuclear repulsion energy	340.619642

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3062	25.33
2	A	3206	3043	26.48
3	A	3199	3036	0.04
4	A	3189	3027	22.15
5	A	3159	2999	22.59
6	A	3159	2999	7.80
7	A	3137	2977	40.59
8	A	3137	2977	0.84
9	A	3074	2918	12.34
10	A	3073	2917	46.04
11	A	1679	1593	14.73
12	A	1659	1575	3.52
13	A	1557	1478	14.93
14	A	1550	1471	16.24
15	A	1538	1460	0.00
16	A	1538	1459	10.58
17	A	1534	1456	0.27
18	A	1483	1408	0.73
19	A	1460	1386	0.03
20	A	1458	1384	0.03
21	A	1382	1312	0.01
22	A	1353	1284	0.04
23	A	1296	1230	0.20
24	A	1220	1158	0.63
25	A	1203	1142	0.09
26	A	1141	1083	2.88
27	A	1086	1030	1.92
28	A	1079	1024	13.04
29	A	1056	1003	1.37
30	A	1022	970	0.01
31	A	1020	969	0.01
32	A	943	895	0.05
33	A	934	886	1.36
34	A	892	847	0.04
35	A	883	838	1.66
36	A	779	739	37.13
37	A	742	704	0.06
38	A	671	637	1.75
39	A	547	519	0.10
40	A	524	497	0.97
41	A	517	491	0.01
42	A	440	418	2.98
43	A	403	383	0.33
44	A	275	261	0.28
45	A	221	210	0.00
46	A	197	187	3.42
47	A	48	45	0.30
48	A	32	30	0.15

Unscaled Zero Point Vibrational Energy (zpe) 34457.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 32707.5 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 B2PLYP/6-31G*

A	B	C
0.11913	0.05863	0.03988

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.221	0.272	0.000
C2	0.000	0.949	0.000
C3	-1.226	0.269	0.000
C4	-1.212	-1.128	0.000
C5	0.000	-1.823	0.000
C6	1.207	-1.131	0.000
C7	2.530	1.024	0.000
C8	-2.525	1.039	0.000
H9	-0.000	2.037	0.000
H10	-2.150	-1.675	0.000
H11	-0.001	-2.909	0.000
H12	2.146	-1.677	0.000
H13	3.131	0.777	0.881
H14	2.366	2.105	0.000
H15	3.131	0.777	-0.881
H16	-2.605	1.684	0.881
H17	-3.385	0.365	0.000
H18	-2.605	1.684	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3962	2.4473	2.8065	2.4250	1.4026	1.5098	3.8234	2.1463	3.8926	3.4074	2.1573	2.1628	2.1611	2.1628	4.1721	4.6065	4.1721
C2	1.3962		1.4024	2.4044	2.7724	2.4045	2.5311	2.5263	1.0878	3.3923	3.8579	3.3914	3.2568	2.6334	3.2568	2.8462	3.4346	2.8462
C3	2.4473	1.4024		1.3965	2.4250	2.8068	3.8315	1.5098	2.1516	2.1520	3.4056	3.8933	4.4741	4.0346	4.4741	2.1631	2.1605	2.1631
C4	2.8065	2.4044	1.3965		1.3972	2.4184	4.3163	2.5336	3.3885	1.0861	2.1536	3.4022	4.8227	4.8218	4.8227	3.2591	2.6363	3.2591
C5	2.4250	2.7724	2.4250	1.3972		1.3914	3.8090	3.8168	3.8602	2.1549	1.0855	2.1509	4.1637	4.5855	4.1637	4.4566	4.0306	4.4566
C6	1.4026	2.4045	2.8068	2.4184	1.3914		2.5286	4.3164	3.3897	3.4004	2.1497	1.0865	2.8486	3.4366	2.8486	4.8193	4.8289	4.8193
C7	1.5098	2.5311	3.8315	4.3163	3.8090	2.5286		5.0547	2.7255	5.4024	4.6771	2.7284	1.0946	1.0925	1.0946	5.2514	5.9512	5.2514
C8	3.8234	2.5263	1.5098	2.5336	3.8168	4.3164	5.0547		2.7144	2.7400	4.6856	5.4030	5.7296	5.0059	5.7296	1.0946	1.0926	1.0946
H9	2.1463	1.0878	2.1516	3.3885	3.8602	3.3897	2.7255	2.7144		4.2894	4.9458	4.2895	3.4883	2.3678	3.4883	2.7720	3.7747	2.7720
H10	3.8926	3.3923	2.1520	1.0861	2.1549	3.4004	5.4024	2.7400	4.2894		2.4777	4.2957	5.8881	5.8890	5.8881	3.5022	2.3849	3.5022
H11	3.4074	3.8579	3.4056	2.1536	1.0855	2.1497	4.6771	4.6856	4.9458	2.4777		2.4753	4.9159	5.5442	4.9159	5.3524	4.7082	5.3524
H12	2.1573	3.3914	3.8933	3.4022	2.1509	1.0865	2.7284	5.4030	4.2895	4.2957	2.4753		2.7867	3.7879	2.7867	5.8857	5.8956	5.8857
H13	2.1628	3.2568	4.4741	4.8227	4.1637	2.8486	1.0946	5.7296	3.4883	5.8881	4.9159	2.7867		1.7673	1.7618	5.8069	6.5875	6.0683
H14	2.1611	2.6334	4.0346	4.8218	4.5855	3.4366	1.0925	5.0059	2.3678	5.8890	5.5442	3.7879	1.7673		1.7673	5.0663	6.0084	5.0663
H15	2.1628	3.2568	4.4741	4.8227	4.1637	2.8486	1.0946	5.7296	3.4883	5.8881	4.9159	2.7867	1.7618	1.7673		6.0683	6.5875	5.8069
H16	4.1721	2.8462	2.1631	3.2591	4.4566	4.8193	5.2514	1.0946	2.7720	3.5022	5.3524	5.8857	5.8069	5.0663	6.0683		1.7672	1.7619
H17	4.6065	3.4346	2.1605	2.6363	4.0306	4.8289	5.9512	1.0926	3.7747	2.3849	4.7082	5.8956	6.5875	6.0084	6.5875	1.7672		1.7672
H18	4.1721	2.8462	2.1631	3.2591	4.4566	4.8193	5.2514	1.0946	2.7720	3.5022	5.3524	5.8857	6.0683	5.0663	5.8069	1.7619	1.7672

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	121.964	C1	C2	H9	119.032
C1	C6	C5	120.436	C1	C6	H12	119.610
C1	C7	H13	111.290	C1	C7	H14	111.280
C1	C7	H15	111.290	C2	C1	C6	118.434
C2	C1	C7	121.101	C2	C3	C4	118.422
C2	C3	C8	120.295	C3	C2	H9	119.004
C3	C4	C5	120.460	C3	C4	H10	119.666
C3	C8	H16	111.316	C3	C8	H17	111.231
C3	C8	H18	111.316	C4	C3	C8	121.283
C4	C5	C6	120.284	C4	C5	H11	119.800
C5	C4	H10	119.874	C5	C6	H12	119.953
C6	C1	C7	120.465	C6	C5	H11	119.917
H13	C7	H14	107.807	H13	C7	H15	107.173
H14	C7	H15	107.807	H16	C8	H17	107.801
H16	C8	H18	107.184	H17	C8	H18	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.126
2	C	-0.243
3	C	0.126
4	C	-0.205
5	C	-0.152
6	C	-0.205
7	C	-0.523
8	C	-0.523
9	H	0.145
10	H	0.150
11	H	0.156
12	H	0.150
13	H	0.172
14	H	0.163
15	H	0.164
16	H	0.163
17	H	0.164
18	H	0.172

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	15.335	0.000	-0.040
y	0.000	13.402	0.512
z	-0.040	0.512	5.992

<r²> (average value of r²) Å²

<r²>	288.070
(<r²>)^1/2	16.973

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

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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All results from a given calculation for CH3C6H4CH3 (meta-xylene)

using model chemistry: B2PLYP/6-31G*

States and conformations

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