CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-310.874811
Energy at 298.15K
HF Energy	-310.874811
Nuclear repulsion energy	342.242531

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3076	17.44
2	A'	3201	3057	20.00
3	A'	3193	3049	0.74
4	A'	3184	3041	17.98
5	A'	3145	3003	16.97
6	A'	3144	3002	15.34
7	A'	3056	2919	26.00
8	A'	3053	2916	30.18
9	A'	1684	1608	23.95
10	A'	1663	1588	6.33
11	A'	1543	1473	17.74
12	A'	1519	1450	20.66
13	A'	1494	1427	1.95
14	A'	1464	1398	0.70
15	A'	1428	1364	1.62
16	A'	1420	1357	2.30
17	A'	1355	1294	0.01
18	A'	1324	1265	0.62
19	A'	1287	1229	0.10
20	A'	1209	1155	0.87
21	A'	1189	1136	0.32
22	A'	1137	1086	4.92
23	A'	1045	998	1.42
24	A'	1025	979	0.66
25	A'	1010	965	2.30
26	A'	932	890	2.75
27	A'	746	713	0.08
28	A'	550	526	0.09
29	A'	529	505	0.65
30	A'	413	394	0.34
31	A'	280	267	0.51
32	A"	3120	2980	15.08
33	A"	3116	2976	14.49
34	A"	1496	1429	7.20
35	A"	1491	1424	8.75
36	A"	1070	1022	1.62
37	A"	1067	1019	4.63
38	A"	990	946	0.23
39	A"	919	877	0.01
40	A"	899	858	2.66
41	A"	787	752	44.00
42	A"	700	669	11.66
43	A"	529	505	0.01
44	A"	440	421	5.99
45	A"	225	215	0.00
46	A"	200	191	4.58
47	A"	101i	96i	0.25
48	A"	113i	108i	0.24

Unscaled Zero Point Vibrational Energy (zpe) 34139.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 32602.8 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 wB97X-D/TZVP

A	B	C
0.12023	0.05922	0.04027

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.213	0.269	0.000
C2	0.000	0.942	0.000
C3	-1.219	0.266	0.000
C4	-1.205	-1.121	0.000
C5	-0.001	-1.812	0.000
C6	1.198	-1.124	0.000
C7	2.518	1.018	0.000
C8	-2.511	1.037	0.000
H9	-0.002	2.028	0.000
H10	-2.141	-1.668	0.000
H11	-0.002	-2.895	0.000
H12	2.136	-1.669	0.000
H13	3.113	0.766	0.881
H14	2.357	2.096	0.000
H15	3.113	0.766	-0.881
H16	-2.584	1.679	0.881
H17	-3.371	0.366	0.000
H18	-2.584	1.679	-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		1.3869	2.4317	2.7891	2.4092	1.3937	1.5049	3.8023	2.1369	3.8729	3.3896	2.1469	2.1526	2.1556	2.1526	4.1446	4.5850	4.1446
C2	1.3869		1.3937	2.3891	2.7538	2.3886	2.5196	2.5130	1.0856	3.3754	3.8369	3.3733	3.2402	2.6247	3.2402	2.8276	3.4199	2.8276
C3	2.4317	1.3937		1.3870	2.4086	2.7885	3.8121	1.5049	2.1410	2.1423	3.3871	3.8727	4.4488	4.0171	4.4488	2.1528	2.1546	2.1528
C4	2.7891	2.3891	1.3870		1.3885	2.4035	4.2940	2.5223	3.3706	1.0838	2.1434	3.3855	4.7941	4.8000	4.7941	3.2426	2.6275	3.2426
C5	2.4092	2.7538	2.4086	1.3885		1.3823	3.7885	3.7971	3.8394	2.1451	1.0832	2.1412	4.1372	4.5642	4.1372	4.4308	4.0130	4.4308
C6	1.3937	2.3886	2.7885	2.4035	1.3823		2.5160	4.2933	3.3725	3.3833	2.1394	1.0841	2.8310	3.4225	2.8310	4.7894	4.8065	4.7894
C7	1.5049	2.5196	3.8121	4.2940	3.7885	2.5160		5.0297	2.7149	5.3778	4.6543	2.7140	1.0922	1.0904	1.0922	5.2199	5.9255	5.2199
C8	3.8023	2.5130	1.5049	2.5223	3.7971	4.2933	5.0297		2.6980	2.7297	4.6642	5.3774	5.6994	4.9824	5.6994	1.0922	1.0904	1.0922
H9	2.1369	1.0856	2.1410	3.3706	3.8394	3.3725	2.7149	2.6980		4.2697	4.9225	4.2701	3.4742	2.3600	3.4742	2.7505	3.7566	2.7505
H10	3.8729	3.3754	2.1423	1.0838	2.1451	3.3833	5.3778	2.7297	4.2697		2.4659	4.2766	5.8568	5.8651	5.8568	3.4885	2.3771	3.4885
H11	3.3896	3.8369	3.3871	2.1434	1.0832	2.1394	4.6543	4.6642	4.9225	2.4659		2.4644	4.8870	5.5207	4.8870	5.3253	4.6890	5.3253
H12	2.1469	3.3733	3.8727	3.3855	2.1412	1.0841	2.7140	5.3774	4.2701	4.2766	2.4644		2.7677	3.7718	2.7677	5.8530	5.8710	5.8530
H13	2.1526	3.2402	4.4488	4.7941	4.1372	2.8310	1.0922	5.6994	3.4742	5.8568	4.8870	2.7677		1.7655	1.7616	5.7698	6.5560	6.0327
H14	2.1556	2.6247	4.0171	4.8000	4.5642	3.4225	1.0904	4.9824	2.3600	5.8651	5.5207	3.7718	1.7655		1.7655	5.0364	5.9838	5.0364
H15	2.1526	3.2402	4.4488	4.7941	4.1372	2.8310	1.0922	5.6994	3.4742	5.8568	4.8870	2.7677	1.7616	1.7655		6.0327	6.5560	5.7698
H16	4.1446	2.8276	2.1528	3.2426	4.4308	4.7894	5.2199	1.0922	2.7505	3.4885	5.3253	5.8530	5.7698	5.0364	6.0327		1.7656	1.7616
H17	4.5850	3.4199	2.1546	2.6275	4.0130	4.8065	5.9255	1.0904	3.7566	2.3771	4.6890	5.8710	6.5560	5.9838	6.5560	1.7656		1.7656
H18	4.1446	2.8276	2.1528	3.2426	4.4308	4.7894	5.2199	1.0922	2.7505	3.4885	5.3253	5.8530	6.0327	5.0364	5.7698	1.7616	1.7656

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	121.978	C1	C2	H9	119.101
C1	C6	C5	120.422	C1	C6	H12	119.579
C1	C7	H13	110.959	C1	C7	H14	111.321
C1	C7	H15	110.959	C2	C1	C6	118.418
C2	C1	C7	121.168	C2	C3	C4	118.445
C2	C3	C8	120.175	C3	C2	H9	118.921
C3	C4	C5	120.408	C3	C4	H10	119.726
C3	C8	H16	110.986	C3	C8	H17	111.242
C3	C8	H18	110.986	C4	C3	C8	121.380
C4	C5	C6	120.329	C4	C5	H11	119.763
C5	C4	H10	119.867	C5	C6	H12	119.999
C6	C1	C7	120.414	C6	C5	H11	119.908
H13	C7	H14	107.976	H13	C7	H15	107.496
H14	C7	H15	107.976	H16	C8	H17	107.986
H16	C8	H18	107.501	H17	C8	H18	107.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.168
2	C	-0.227
3	C	0.136
4	C	-0.191
5	C	-0.074
6	C	-0.198
7	C	-0.453
8	C	-0.453
9	H	0.121
10	H	0.116
11	H	0.116
12	H	0.120
13	H	0.139
14	H	0.132
15	H	0.139
16	H	0.138
17	H	0.132
18	H	0.138

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

	x	y	z	Total
	0.054	0.365	0.000	0.369
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.105	-0.124	0.000
y	-0.124	-45.181	0.000
z	0.000	0.000	-52.239

Traceless
	x	y	z
x	4.605	-0.124	0.000
y	-0.124	2.991	0.000
z	0.000	0.000	-7.596

Polar
3z²-r²	-15.191
x²-y²	1.076
xy	-0.124
xz	0.000
yz	0.000

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

	x	y	z
x	16.489	-0.129	0.000
y	-0.129	14.622	0.000
z	0.000	0.000	8.413

<r²> (average value of r²) Å²

<r²>	285.731
(<r²>)^1/2	16.904

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

using model chemistry: wB97X-D/TZVP

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

using model chemistry: wB97X-D/TZVP

States and conformations

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