CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.786060
Energy at 298.15K
HF Energy	-310.786060
Nuclear repulsion energy	340.663395

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3081	26.70
2	A'	3112	3064	30.04
3	A'	3103	3055	0.57
4	A'	3093	3046	25.31
5	A'	3058	3011	20.30
6	A'	3056	3010	16.94
7	A'	2977	2931	22.28
8	A'	2976	2931	54.77
9	A'	1609	1584	23.10
10	A'	1592	1567	3.92
11	A'	1494	1471	15.00
12	A'	1477	1455	17.17
13	A'	1460	1437	0.88
14	A'	1419	1398	0.28
15	A'	1383	1362	0.64
16	A'	1380	1359	0.93
17	A'	1337	1316	0.22
18	A'	1306	1286	0.38
19	A'	1246	1227	0.98
20	A'	1174	1156	1.38
21	A'	1157	1139	0.07
22	A'	1101	1084	4.18
23	A'	1018	1003	1.30
24	A'	999	984	0.40
25	A'	981	966	4.02
26	A'	904	890	3.17
27	A'	725	714	0.03
28	A'	534	526	0.08
29	A'	514	506	0.54
30	A'	399	393	0.34
31	A'	270	266	0.52
32	A"	3029	2983	21.07
33	A"	3028	2982	15.70
34	A"	1457	1435	0.82
35	A"	1456	1434	9.89
36	A"	1039	1023	0.51
37	A"	1038	1023	3.73
38	A"	962	947	0.03
39	A"	882	868	0.00
40	A"	873	859	2.81
41	A"	762	750	34.95
42	A"	694	683	13.74
43	A"	515	507	0.01
44	A"	430	424	5.01
45	A"	213	210	0.02
46	A"	190	187	3.84
47	A"	33i	32i	0.20
48	A"	55i	54i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33230.8 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 32722.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.11914	0.05866	0.03989

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.221	0.272	0.000
C2	0.000	0.949	0.000
C3	-1.227	0.269	0.000
C4	-1.213	-1.127	0.000
C5	-0.001	-1.823	0.000
C6	1.206	-1.130	0.000
C7	2.531	1.022	0.000
C8	-2.524	1.041	0.000
H9	-0.001	2.038	0.000
H10	-2.151	-1.675	0.000
H11	-0.003	-2.909	0.000
H12	2.146	-1.677	0.000
H13	3.130	0.769	0.882
H14	2.371	2.104	0.000
H15	3.130	0.769	-0.882
H16	-2.598	1.687	0.882
H17	-3.387	0.369	0.000
H18	-2.598	1.687	-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		1.3964	2.4484	2.8074	2.4253	1.4027	1.5088	3.8232	2.1472	3.8944	3.4087	2.1575	2.1602	2.1624	2.1602	4.1676	4.6090	4.1676
C2	1.3964		1.4027	2.4042	2.7718	2.4040	2.5316	2.5254	1.0886	3.3932	3.8584	3.3916	3.2565	2.6369	3.2565	2.8414	3.4360	2.8414
C3	2.4484	1.4027		1.3965	2.4250	2.8072	3.8322	1.5088	2.1519	2.1529	3.4065	3.8946	4.4731	4.0384	4.4731	2.1604	2.1619	2.1604
C4	2.8074	2.4042	1.3965		1.3972	2.4188	4.3161	2.5336	3.3887	1.0870	2.1543	3.4034	4.8194	4.8247	4.8194	3.2583	2.6392	3.2583
C5	2.4253	2.7718	2.4250	1.3972		1.3915	3.8080	3.8165	3.8603	2.1556	1.0866	2.1519	4.1586	4.5871	4.1586	4.4544	4.0334	4.4544
C6	1.4027	2.4040	2.8072	2.4188	1.3915		2.5273	4.3160	3.3902	3.4015	2.1507	1.0873	2.8434	3.4375	2.8434	4.8155	4.8315	4.8155
C7	1.5088	2.5316	3.8322	4.3161	3.8080	2.5273		5.0543	2.7274	5.4032	4.6768	2.7265	1.0959	1.0935	1.0959	5.2464	5.9531	5.2464
C8	3.8232	2.5254	1.5088	2.5336	3.8165	4.3160	5.0543		2.7128	2.7412	4.6862	5.4033	5.7282	5.0085	5.7282	1.0959	1.0935	1.0959
H9	2.1472	1.0886	2.1519	3.3887	3.8603	3.3902	2.7274	2.7128		4.2905	4.9470	4.2905	3.4910	2.3723	3.4910	2.7656	3.7747	2.7656
H10	3.8944	3.3932	2.1529	1.0870	2.1556	3.4015	5.4032	2.7412	4.2905		2.4782	4.2975	5.8855	5.8930	5.8855	3.5042	2.3884	3.5042
H11	3.4087	3.8584	3.4065	2.1543	1.0866	2.1507	4.6768	4.6862	4.9470	2.4782		2.4768	4.9109	5.5465	4.9109	5.3517	4.7118	5.3517
H12	2.1575	3.3916	3.8946	3.4034	2.1519	1.0873	2.7265	5.4033	4.2905	4.2975	2.4768		2.7800	3.7877	2.7800	5.8825	5.8990	5.8825
H13	2.1602	3.2565	4.4731	4.8194	4.1586	2.8434	1.0959	5.7282	3.4910	5.8855	4.9109	2.7800		1.7709	1.7641	5.8010	6.5878	6.0633
H14	2.1624	2.6369	4.0384	4.8247	4.5871	3.4375	1.0935	5.0085	2.3723	5.8930	5.5465	3.7877	1.7709		1.7709	5.0638	6.0129	5.0638
H15	2.1602	3.2565	4.4731	4.8194	4.1586	2.8434	1.0959	5.7282	3.4910	5.8855	4.9109	2.7800	1.7641	1.7709		6.0633	6.5878	5.8010
H16	4.1676	2.8414	2.1604	3.2583	4.4544	4.8155	5.2464	1.0959	2.7656	3.5042	5.3517	5.8825	5.8010	5.0638	6.0633		1.7709	1.7643
H17	4.6090	3.4360	2.1619	2.6392	4.0334	4.8315	5.9531	1.0935	3.7747	2.3884	4.7118	5.8990	6.5878	6.0129	6.5878	1.7709		1.7709
H18	4.1676	2.8414	2.1604	3.2583	4.4544	4.8155	5.2464	1.0959	2.7656	3.5042	5.3517	5.8825	6.0633	5.0638	5.8010	1.7643	1.7709

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	122.023	C1	C2	H9	119.036
C1	C6	C5	120.452	C1	C6	H12	119.568
C1	C7	H13	111.070	C1	C7	H14	111.397
C1	C7	H15	111.070	C2	C1	C6	118.379
C2	C1	C7	121.197	C2	C3	C4	118.383
C2	C3	C8	120.270	C3	C2	H9	118.941
C3	C4	C5	120.459	C3	C4	H10	119.673
C3	C8	H16	111.087	C3	C8	H17	111.350
C3	C8	H18	111.087	C4	C3	C8	121.346
C4	C5	C6	120.303	C4	C5	H11	119.775
C5	C4	H10	119.868	C5	C6	H12	119.979
C6	C1	C7	120.423	C6	C5	H11	119.922
H13	C7	H14	107.969	H13	C7	H15	107.191
H14	C7	H15	107.969	H16	C8	H17	107.966
H16	C8	H18	107.210	H17	C8	H18	107.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.029
2	C	-1.042
3	C	1.077
4	C	-0.601
5	C	-0.429
6	C	-0.741
7	C	-0.522
8	C	-0.395
9	H	0.058
10	H	0.070
11	H	0.487
12	H	0.197
13	H	0.136
14	H	0.123
15	H	0.136
16	H	0.143
17	H	0.129
18	H	0.143

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

	x	y	z	Total
	0.043	0.384	0.000	0.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.132	-0.109	0.000
y	-0.109	-46.210	0.000
z	0.000	0.000	-52.060

Traceless
	x	y	z
x	4.003	-0.109	0.000
y	-0.109	2.386	0.000
z	0.000	0.000	-6.390

Polar
3z²-r²	-12.779
x²-y²	1.078
xy	-0.109
xz	0.000
yz	0.000

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

	x	y	z
x	18.561	-0.093	0.000
y	-0.093	16.092	0.000
z	0.000	0.000	9.517

<r²> (average value of r²) Å²

<r²>	288.500
(<r²>)^1/2	16.985

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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