CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-310.850248
Energy at 298.15K
HF Energy	-310.850248
Nuclear repulsion energy	341.792300

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3072	22.05
2	A'	3191	3052	23.49
3	A'	3182	3044	0.83
4	A'	3173	3035	20.24
5	A'	3136	3000	18.04
6	A'	3135	2999	16.32
7	A'	3047	2915	27.11
8	A'	3045	2912	32.79
9	A'	1688	1614	22.30
10	A'	1666	1594	6.29
11	A'	1541	1474	18.94
12	A'	1516	1450	21.49
13	A'	1491	1426	1.93
14	A'	1462	1398	0.57
15	A'	1423	1361	1.26
16	A'	1415	1354	1.90
17	A'	1352	1293	0.05
18	A'	1324	1267	0.52
19	A'	1286	1230	0.07
20	A'	1204	1151	0.79
21	A'	1187	1135	0.34
22	A'	1134	1085	4.65
23	A'	1042	997	1.67
24	A'	1021	977	0.67
25	A'	1008	964	2.38
26	A'	931	891	2.61
27	A'	743	711	0.08
28	A'	549	525	0.09
29	A'	527	504	0.77
30	A'	411	393	0.36
31	A'	278	266	0.52
32	A"	3112	2977	19.12
33	A"	3108	2973	18.02
34	A"	1493	1428	6.78
35	A"	1488	1423	8.46
36	A"	1068	1022	6.26
37	A"	1066	1020	1.65
38	A"	997	954	0.06
39	A"	919	879	0.00
40	A"	898	859	2.01
41	A"	789	755	35.03
42	A"	717	686	17.19
43	A"	534	511	0.01
44	A"	443	424	6.40
45	A"	225	215	0.00
46	A"	200	191	4.69
47	A"	95i	91i	0.20
48	A"	108i	103i	0.20

Unscaled Zero Point Vibrational Energy (zpe) 34087.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 32604.3 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/6-311G**

A	B	C
0.11991	0.05907	0.04017

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.215	0.270	0.000
C2	0.000	0.944	0.000
C3	-1.221	0.267	0.000
C4	-1.207	-1.122	0.000
C5	-0.001	-1.815	0.000
C6	1.200	-1.126	0.000
C7	2.522	1.018	0.000
C8	-2.515	1.039	0.000
H9	-0.002	2.031	0.000
H10	-2.144	-1.669	0.000
H11	-0.002	-2.899	0.000
H12	2.139	-1.671	0.000
H13	3.118	0.766	0.882
H14	2.363	2.098	0.000
H15	3.118	0.766	-0.882
H16	-2.587	1.682	0.882
H17	-3.376	0.369	0.000
H18	-2.587	1.682	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3891	2.4355	2.7936	2.4131	1.3959	1.5067	3.8078	2.1400	3.8786	3.3946	2.1497	2.1552	2.1591	2.1552	4.1502	4.5923	4.1502
C2	1.3891		1.3959	2.3929	2.7583	2.3924	2.5234	2.5164	1.0869	3.3802	3.8427	3.3781	3.2450	2.6298	3.2450	2.8311	3.4251	2.8311
C3	2.4355	1.3959		1.3893	2.4125	2.7929	3.8179	1.5067	2.1441	2.1450	3.3921	3.8783	4.4553	4.0245	4.4553	2.1555	2.1581	2.1555
C4	2.7936	2.3929	1.3893		1.3907	2.4072	4.3003	2.5261	3.3756	1.0850	2.1464	3.3904	4.8007	4.8081	4.8007	3.2473	2.6325	3.2473
C5	2.4131	2.7583	2.4125	1.3907		1.3845	3.7939	3.8028	3.8452	2.1482	1.0843	2.1443	4.1427	4.5716	4.1427	4.4373	4.0201	4.4373
C6	1.3959	2.3924	2.7929	2.4072	1.3845		2.5193	4.2995	3.3775	3.3882	2.1424	1.0854	2.8343	3.4276	2.8343	4.7961	4.8145	4.7961
C7	1.5067	2.5234	3.8179	4.3003	3.7939	2.5193		5.0370	2.7193	5.3853	4.6606	2.7170	1.0937	1.0917	1.0937	5.2271	5.9345	5.2271
C8	3.8078	2.5164	1.5067	2.5261	3.8028	4.2995	5.0370		2.7016	2.7334	4.6709	5.3849	5.7076	4.9911	5.7076	1.0937	1.0917	1.0937
H9	2.1400	1.0869	2.1441	3.3756	3.8452	3.3775	2.7193	2.7016		4.2755	4.9295	4.2759	3.4797	2.3653	3.4797	2.7538	3.7618	2.7538
H10	3.8786	3.3802	2.1450	1.0850	2.1482	3.3882	5.3853	2.7334	4.2755		2.4697	4.2828	5.8648	5.8744	5.8648	3.4933	2.3816	3.4933
H11	3.3946	3.8427	3.3921	2.1464	1.0843	2.1424	4.6606	4.6709	4.9295	2.4697		2.4681	4.8931	5.5289	4.8931	5.3329	4.6970	5.3329
H12	2.1497	3.3781	3.8783	3.3904	2.1443	1.0854	2.7170	5.3849	4.2759	4.2828	2.4681		2.7703	3.7764	2.7703	5.8610	5.8802	5.8610
H13	2.1552	3.2450	4.4553	4.8007	4.1427	2.8343	1.0937	5.7076	3.4797	5.8648	4.8931	2.7703		1.7676	1.7637	5.7779	6.5658	6.0411
H14	2.1591	2.6298	4.0245	4.8081	4.5716	3.4276	1.0917	4.9911	2.3653	5.8744	5.5289	3.7764	1.7676		1.7676	5.0449	5.9941	5.0449
H15	2.1552	3.2450	4.4553	4.8007	4.1427	2.8343	1.0937	5.7076	3.4797	5.8648	4.8931	2.7703	1.7637	1.7676		6.0411	6.5658	5.7779
H16	4.1502	2.8311	2.1555	3.2473	4.4373	4.7961	5.2271	1.0937	2.7538	3.4933	5.3329	5.8610	5.7779	5.0449	6.0411		1.7677	1.7637
H17	4.5923	3.4251	2.1581	2.6325	4.0201	4.8145	5.9345	1.0917	3.7618	2.3816	4.6970	5.8802	6.5658	5.9941	6.5658	1.7677		1.7677
H18	4.1502	2.8311	2.1555	3.2473	4.4373	4.7961	5.2271	1.0937	2.7538	3.4933	5.3329	5.8610	6.0411	5.0449	5.7779	1.7637	1.7677

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	121.975	C1	C2	H9	119.102
C1	C6	C5	120.431	C1	C6	H12	119.557
C1	C7	H13	110.952	C1	C7	H14	111.383
C1	C7	H15	110.952	C2	C1	C6	118.416
C2	C1	C7	121.191	C2	C3	C4	118.444
C2	C3	C8	120.164	C3	C2	H9	118.923
C3	C4	C5	120.414	C3	C4	H10	119.701
C3	C8	H16	110.980	C3	C8	H17	111.304
C3	C8	H18	110.980	C4	C3	C8	121.392
C4	C5	C6	120.320	C4	C5	H11	119.769
C5	C4	H10	119.885	C5	C6	H12	120.012
C6	C1	C7	120.394	C6	C5	H11	119.910
H13	C7	H14	107.961	H13	C7	H15	107.472
H14	C7	H15	107.961	H16	C8	H17	107.971
H16	C8	H18	107.478	H17	C8	H18	107.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.104
2	C	-0.076
3	C	-0.108
4	C	-0.093
5	C	-0.100
6	C	-0.101
7	C	-0.286
8	C	-0.287
9	H	0.091
10	H	0.096
11	H	0.104
12	H	0.097
13	H	0.133
14	H	0.116
15	H	0.133
16	H	0.133
17	H	0.117
18	H	0.133

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

	x	y	z	Total
	0.052	0.342	0.000	0.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.904	-0.122	0.000
y	-0.122	-44.938	0.000
z	0.000	0.000	-52.122

Traceless
	x	y	z
x	4.626	-0.122	0.000
y	-0.122	3.074	0.000
z	0.000	0.000	-7.701

Polar
3z²-r²	-15.401
x²-y²	1.035
xy	-0.122
xz	0.000
yz	0.000

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

	x	y	z
x	16.172	-0.103	0.000
y	-0.103	14.213	0.000
z	0.000	0.000	7.081

<r²> (average value of r²) Å²

<r²>	286.278
(<r²>)^1/2	16.920

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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