CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-310.799520
Energy at 298.15K
HF Energy	-310.799520
Nuclear repulsion energy	341.061112

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3079	22.57
2	A'	3211	3059	24.33
3	A'	3203	3052	1.10
4	A'	3193	3041	21.48
5	A'	3153	3004	18.51
6	A'	3152	3003	16.73
7	A'	3059	2914	29.82
8	A'	3057	2912	37.32
9	A'	1692	1612	24.31
10	A'	1671	1592	5.69
11	A'	1544	1471	16.30
12	A'	1520	1448	20.72
13	A'	1495	1424	2.40
14	A'	1467	1397	1.11
15	A'	1431	1363	1.42
16	A'	1423	1355	2.12
17	A'	1362	1298	0.13
18	A'	1332	1269	0.48
19	A'	1289	1228	0.19
20	A'	1208	1151	0.74
21	A'	1190	1133	0.42
22	A'	1137	1083	5.15
23	A'	1044	995	1.57
24	A'	1020	972	0.66
25	A'	1010	962	1.99
26	A'	932	888	2.75
27	A'	742	707	0.08
28	A'	547	522	0.09
29	A'	525	500	0.59
30	A'	411	392	0.34
31	A'	278	265	0.54
32	A"	3129	2981	15.76
33	A"	3125	2977	15.07
34	A"	1499	1428	7.21
35	A"	1493	1422	8.86
36	A"	1069	1019	4.33
37	A"	1067	1017	3.10
38	A"	998	951	0.10
39	A"	920	876	0.00
40	A"	898	855	2.89
41	A"	788	751	45.31
42	A"	711	677	15.37
43	A"	534	509	0.01
44	A"	443	422	6.43
45	A"	226	215	0.00
46	A"	201	191	4.79
47	A"	97i	93i	0.30
48	A"	112i	106i	0.29

Unscaled Zero Point Vibrational Energy (zpe) 34211.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 32589.9 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 wB97X-D/cc-pVDZ

A	B	C
0.11936	0.05883	0.03999

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.218	0.271	0.000
C2	0.000	0.946	0.000
C3	-1.225	0.268	0.000
C4	-1.211	-1.125	0.000
C5	-0.001	-1.820	0.000
C6	1.204	-1.129	0.000
C7	2.528	1.020	0.000
C8	-2.520	1.042	0.000
H9	-0.002	2.035	0.000
H10	-2.149	-1.673	0.000
H11	-0.003	-2.906	0.000
H12	2.143	-1.675	0.000
H13	3.125	0.767	0.883
H14	2.369	2.102	0.000
H15	3.125	0.767	-0.883
H16	-2.593	1.686	0.883
H17	-3.384	0.372	0.000
H18	-2.593	1.686	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3933	2.4430	2.8020	2.4202	1.3998	1.5089	3.8171	2.1451	3.8885	3.4029	2.1546	2.1586	2.1626	2.1586	4.1601	4.6031	4.1601
C2	1.3933		1.3999	2.3997	2.7660	2.3992	2.5292	2.5216	1.0885	3.3885	3.8519	3.3863	3.2519	2.6359	3.2519	2.8368	3.4320	2.8368
C3	2.4430	1.3999		1.3934	2.4197	2.8014	3.8273	1.5089	2.1487	2.1503	3.4005	3.8883	4.4659	4.0345	4.4659	2.1589	2.1615	2.1589
C4	2.8020	2.3997	1.3934		1.3949	2.4146	4.3109	2.5319	3.3836	1.0866	2.1514	3.3991	4.8124	4.8199	4.8124	3.2543	2.6385	3.2543
C5	2.4202	2.7660	2.4197	1.3949		1.3887	3.8029	3.8122	3.8545	2.1531	1.0858	2.1494	4.1525	4.5821	4.1525	4.4478	4.0303	4.4478
C6	1.3998	2.3992	2.8014	2.4146	1.3887		2.5245	4.3102	3.3857	3.3968	2.1474	1.0869	2.8401	3.4346	2.8401	4.8077	4.8265	4.8077
C7	1.5089	2.5292	3.8273	4.3109	3.8029	2.5245		5.0480	2.7258	5.3975	4.6708	2.7228	1.0949	1.0932	1.0949	5.2388	5.9471	5.2388
C8	3.8171	2.5216	1.5089	2.5319	3.8122	4.3102	5.0480		2.7067	2.7404	4.6817	5.3971	5.7197	5.0025	5.7197	1.0949	1.0932	1.0949
H9	2.1451	1.0885	2.1487	3.3836	3.8545	3.3857	2.7258	2.7067		4.2850	4.9403	4.2856	3.4872	2.3719	3.4872	2.7593	3.7685	2.7593
H10	3.8885	3.3885	2.1503	1.0866	2.1531	3.3968	5.3975	2.7404	4.2850		2.4750	4.2926	5.8780	5.8879	5.8780	3.5012	2.3887	3.5012
H11	3.4029	3.8519	3.4005	2.1514	1.0858	2.1474	4.6708	4.6817	4.9403	2.4750		2.4738	4.9042	5.5407	4.9042	5.3447	4.7086	5.3447
H12	2.1546	3.3863	3.8883	3.3991	2.1494	1.0869	2.7228	5.3971	4.2856	4.2926	2.4738		2.7765	3.7838	2.7765	5.8741	5.8938	5.8741
H13	2.1586	3.2519	4.4659	4.8124	4.1525	2.8401	1.0949	5.7197	3.4872	5.8780	4.9042	2.7765		1.7693	1.7653	5.7907	6.5797	6.0538
H14	2.1626	2.6359	4.0345	4.8199	4.5821	3.4346	1.0932	5.0025	2.3719	5.8879	5.5407	3.7838	1.7693		1.7693	5.0569	6.0072	5.0569
H15	2.1586	3.2519	4.4659	4.8124	4.1525	2.8401	1.0949	5.7197	3.4872	5.8780	4.9042	2.7765	1.7653	1.7693		6.0538	6.5797	5.7907
H16	4.1601	2.8368	2.1589	3.2543	4.4478	4.8077	5.2388	1.0949	2.7593	3.5012	5.3447	5.8741	5.7907	5.0569	6.0538		1.7694	1.7653
H17	4.6031	3.4320	2.1615	2.6385	4.0303	4.8265	5.9471	1.0932	3.7685	2.3887	4.7086	5.8938	6.5797	6.0072	6.5797	1.7694		1.7694
H18	4.1601	2.8368	2.1589	3.2543	4.4478	4.8077	5.2388	1.0949	2.7593	3.5012	5.3447	5.8741	6.0538	5.0569	5.7907	1.7653	1.7694

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	122.005	C1	C2	H9	119.103
C1	C6	C5	120.430	C1	C6	H12	119.562
C1	C7	H13	110.991	C1	C7	H14	111.420
C1	C7	H15	110.991	C2	C1	C6	118.401
C2	C1	C7	121.209	C2	C3	C4	118.428
C2	C3	C8	120.154	C3	C2	H9	118.892
C3	C4	C5	120.411	C3	C4	H10	119.725
C3	C8	H16	111.021	C3	C8	H17	111.335
C3	C8	H18	111.021	C4	C3	C8	121.418
C4	C5	C6	120.325	C4	C5	H11	119.766
C5	C4	H10	119.864	C5	C6	H12	120.008
C6	C1	C7	120.390	C6	C5	H11	119.909
H13	C7	H14	107.917	H13	C7	H15	107.437
H14	C7	H15	107.917	H16	C8	H17	107.930
H16	C8	H18	107.440	H17	C8	H18	107.930

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.415
2	C	-0.344
3	C	0.279
4	C	-0.514
5	C	-0.051
6	C	-0.134
7	C	-0.609
8	C	-0.623
9	H	0.136
10	H	0.143
11	H	0.150
12	H	0.146
13	H	0.172
14	H	0.159
15	H	0.172
16	H	0.172
17	H	0.159
18	H	0.172

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

	x	y	z	Total
	0.056	0.387	0.000	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.111	-0.142	0.000
y	-0.142	-45.298	0.000
z	0.000	0.000	-52.527

Traceless
	x	y	z
x	4.802	-0.142	0.000
y	-0.142	3.021	0.000
z	0.000	0.000	-7.823

Polar
3z²-r²	-15.646
x²-y²	1.187
xy	-0.142
xz	0.000
yz	0.000

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

	x	y	z
x	16.641	-0.109	0.000
y	-0.109	14.810	0.000
z	0.000	0.000	8.679

<r²> (average value of r²) Å²

<r²>	287.563
(<r²>)^1/2	16.958

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

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