CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-310.778194
Energy at 298.15K
HF Energy	-310.778194
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3069	25.54
2	A'	3215	3049	25.18
3	A'	3207	3042	1.03
4	A'	3197	3033	21.10
5	A'	3159	2996	17.37
6	A'	3157	2994	16.05
7	A'	3067	2909	26.32
8	A'	3065	2907	33.18
9	A'	1704	1616	18.22
10	A'	1682	1596	5.38
11	A'	1559	1479	16.50
12	A'	1540	1461	18.94
13	A'	1521	1442	1.12
14	A'	1485	1409	0.02
15	A'	1453	1378	0.41
16	A'	1446	1371	0.60
17	A'	1369	1298	0.05
18	A'	1344	1274	0.54
19	A'	1297	1230	0.09
20	A'	1219	1156	0.72
21	A'	1199	1138	0.19
22	A'	1146	1087	3.81
23	A'	1054	1000	1.83
24	A'	1026	973	1.34
25	A'	1020	968	1.50
26	A'	937	889	2.01
27	A'	745	707	0.07
28	A'	549	521	0.12
29	A'	526	499	0.87
30	A'	410	389	0.29
31	A'	278	264	0.40
32	A"	3133	2972	19.65
33	A"	3129	2968	18.32
34	A"	1523	1445	5.85
35	A"	1519	1440	7.42
36	A"	1082	1027	7.05
37	A"	1080	1024	3.03
38	A"	991	940	0.11
39	A"	921	874	0.00
40	A"	905	858	1.75
41	A"	794	753	32.60
42	A"	716	679	8.34
43	A"	533	505	0.01
44	A"	444	421	3.97
45	A"	227	216	0.00
46	A"	201	191	3.53
47	A"	90i	85i	0.23
48	A"	102i	97i	0.23

Unscaled Zero Point Vibrational Energy (zpe) 34409.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 32637.8 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/6-31G*

A	B	C
0.11949	0.05888	0.04003

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.217	0.270	0.000
C2	0.000	0.945	0.000
C3	-1.223	0.267	0.000
C4	-1.209	-1.125	0.000
C5	-0.001	-1.818	0.000
C6	1.202	-1.128	0.000
C7	2.527	1.020	0.000
C8	-2.519	1.041	0.000
H9	-0.002	2.034	0.000
H10	-2.148	-1.672	0.000
H11	-0.003	-2.905	0.000
H12	2.142	-1.674	0.000
H13	3.125	0.768	0.883
H14	2.368	2.102	0.000
H15	3.125	0.768	-0.883
H16	-2.593	1.686	0.883
H17	-3.384	0.371	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		1.3917	2.4400	2.7986	2.4178	1.3985	1.5092	3.8145	2.1439	3.8856	3.4010	2.1534	2.1606	2.1640	2.1606	4.1595	4.6018	4.1595
C2	1.3917		1.3983	2.3972	2.7636	2.3968	2.5278	2.5206	1.0887	3.3861	3.8498	3.3841	3.2523	2.6359	3.2523	2.8377	3.4320	2.8377
C3	2.4400	1.3983		1.3920	2.4173	2.7982	3.8245	1.5092	2.1477	2.1489	3.3985	3.8854	4.4651	4.0330	4.4651	2.1609	2.1631	2.1609
C4	2.7986	2.3972	1.3920		1.3932	2.4116	4.3078	2.5307	3.3815	1.0870	2.1504	3.3966	4.8114	4.8180	4.8114	3.2549	2.6391	3.2549
C5	2.4178	2.7636	2.4173	1.3932		1.3872	3.8009	3.8098	3.8523	2.1521	1.0862	2.1485	4.1524	4.5811	4.1524	4.4474	4.0293	4.4474
C6	1.3985	2.3968	2.7982	2.4116	1.3872		2.5237	4.3072	3.3836	3.3944	2.1466	1.0873	2.8413	3.4347	2.8413	4.8068	4.8248	4.8068
C7	1.5092	2.5278	3.8245	4.3078	3.8009	2.5237		5.0456	2.7241	5.3947	4.6692	2.7216	1.0958	1.0940	1.0958	5.2380	5.9459	5.2380
C8	3.8145	2.5206	1.5092	2.5307	3.8098	4.3072	5.0456		2.7059	2.7385	4.6795	5.3945	5.7191	5.0010	5.7191	1.0958	1.0940	1.0958
H9	2.1439	1.0887	2.1477	3.3815	3.8523	3.3836	2.7241	2.7059		4.2829	4.9386	4.2835	3.4870	2.3709	3.4870	2.7597	3.7687	2.7597
H10	3.8856	3.3861	2.1489	1.0870	2.1521	3.3944	5.3947	2.7385	4.2829		2.4741	4.2907	5.8773	5.8862	5.8773	3.5008	2.3878	3.5008
H11	3.4010	3.8498	3.3985	2.1504	1.0862	2.1466	4.6692	4.6795	4.9386	2.4741		2.4731	4.9043	5.5401	4.9043	5.3445	4.7074	5.3445
H12	2.1534	3.3841	3.8854	3.3966	2.1485	1.0873	2.7216	5.3945	4.2835	4.2907	2.4731		2.7767	3.7835	2.7767	5.8735	5.8925	5.8735
H13	2.1606	3.2523	4.4651	4.8114	4.1524	2.8413	1.0958	5.7191	3.4870	5.8773	4.9043	2.7767		1.7700	1.7654	5.7916	6.5804	6.0547
H14	2.1640	2.6359	4.0330	4.8180	4.5811	3.4347	1.0940	5.0010	2.3709	5.8862	5.5401	3.7835	1.7700		1.7700	5.0565	6.0068	5.0565
H15	2.1606	3.2523	4.4651	4.8114	4.1524	2.8413	1.0958	5.7191	3.4870	5.8773	4.9043	2.7767	1.7654	1.7700		6.0547	6.5804	5.7916
H16	4.1595	2.8377	2.1609	3.2549	4.4474	4.8068	5.2380	1.0958	2.7597	3.5008	5.3445	5.8735	5.7916	5.0565	6.0547		1.7701	1.7653
H17	4.6018	3.4320	2.1631	2.6391	4.0293	4.8248	5.9459	1.0940	3.7687	2.3878	4.7074	5.8925	6.5804	6.0068	6.5804	1.7701		1.7701
H18	4.1595	2.8377	2.1609	3.2549	4.4474	4.8068	5.2380	1.0958	2.7597	3.5008	5.3445	5.8735	6.0547	5.0565	5.7916	1.7653	1.7701

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	121.984	C1	C2	H9	119.105
C1	C6	C5	120.438	C1	C6	H12	119.542
C1	C7	H13	111.083	C1	C7	H14	111.465
C1	C7	H15	111.083	C2	C1	C6	118.413
C2	C1	C7	121.188	C2	C3	C4	118.435
C2	C3	C8	120.160	C3	C2	H9	118.911
C3	C4	C5	120.430	C3	C4	H10	119.691
C3	C8	H16	111.107	C3	C8	H17	111.394
C3	C8	H18	111.107	C4	C3	C8	121.406
C4	C5	C6	120.301	C4	C5	H11	119.775
C5	C4	H10	119.878	C5	C6	H12	120.021
C6	C1	C7	120.399	C6	C5	H11	119.925
H13	C7	H14	107.856	H13	C7	H15	107.318
H14	C7	H15	107.856	H16	C8	H17	107.869
H16	C8	H18	107.316	H17	C8	H18	107.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.149
2	C	-0.254
3	C	0.150
4	C	-0.218
5	C	-0.161
6	C	-0.210
7	C	-0.573
8	C	-0.573
9	H	0.147
10	H	0.154
11	H	0.162
12	H	0.155
13	H	0.181
14	H	0.174
15	H	0.181
16	H	0.181
17	H	0.174
18	H	0.181

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

	x	y	z	Total
	0.055	0.305	0.000	0.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.364	-0.141	0.000
y	-0.141	-44.341	0.000
z	0.000	0.000	-51.126

Traceless
	x	y	z
x	4.369	-0.141	0.000
y	-0.141	2.904	0.000
z	0.000	0.000	-7.273

Polar
3z²-r²	-14.547
x²-y²	0.977
xy	-0.141
xz	0.000
yz	0.000

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

	x	y	z
x	15.295	-0.104	0.000
y	-0.104	13.497	0.000
z	0.000	0.000	6.018

<r²> (average value of r²) Å²

<r²>	286.701
(<r²>)^1/2	16.932

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

using model chemistry: wB97X-D/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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All results from a given calculation for CH3C6H4CH3 (meta-xylene)

using model chemistry: wB97X-D/6-31G*

States and conformations

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