CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-311.004298
Energy at 298.15K
HF Energy	-311.004298
Nuclear repulsion energy	341.645525

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3066	20.13
2	A'	3167	3049	22.75
3	A'	3158	3040	0.76
4	A'	3150	3032	19.26
5	A'	3105	2989	20.17
6	A'	3105	2989	13.12
7	A'	3028	2915	17.61
8	A'	3028	2915	42.96
9	A'	1650	1589	22.81
10	A'	1631	1570	5.38
11	A'	1530	1473	16.34
12	A'	1509	1453	18.60
13	A'	1492	1436	1.24
14	A'	1453	1399	0.19
15	A'	1418	1365	0.72
16	A'	1416	1363	1.11
17	A'	1352	1302	0.01
18	A'	1325	1275	0.67
19	A'	1272	1225	0.51
20	A'	1199	1155	1.37
21	A'	1182	1137	0.00
22	A'	1124	1082	3.98
23	A'	1038	999	1.24
24	A'	1018	980	0.37
25	A'	1001	964	3.87
26	A'	921	886	2.81
27	A'	739	711	0.04
28	A'	544	524	0.08
29	A'	525	505	0.62
30	A'	406	390	0.36
31	A'	275	265	0.51
32	A"	3075	2960	19.37
33	A"	3075	2960	12.95
34	A"	1488	1433	1.18
35	A"	1487	1432	10.64
36	A"	1067	1027	5.31
37	A"	1066	1026	0.07
38	A"	990	953	0.03
39	A"	911	877	0.01
40	A"	907	873	2.67
41	A"	790	760	35.83
42	A"	714	688	14.77
43	A"	533	513	0.01
44	A"	446	429	5.05
45	A"	223	215	0.02
46	A"	199	192	4.04
47	A"	30	29	0.16
48	A"	28i	27i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 33959.2 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 32689.1 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 B3LYP/Def2TZVPP

A	B	C
0.11987	0.05895	0.04010

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.217	0.271	0.000
C2	0.000	0.944	0.000
C3	-1.223	0.267	0.000
C4	-1.207	-1.124	0.000
C5	0.000	-1.816	0.000
C6	1.202	-1.126	0.000
C7	2.524	1.022	0.000
C8	-2.519	1.036	0.000
H9	-0.001	2.028	0.000
H10	-2.142	-1.671	0.000
H11	-0.001	-2.898	0.000
H12	2.138	-1.672	0.000
H13	3.123	0.773	0.879
H14	2.364	2.099	0.000
H15	3.123	0.773	-0.879
H16	-2.597	1.679	0.879
H17	-3.378	0.366	0.000
H18	-2.597	1.679	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3910	2.4402	2.7970	2.4158	1.3974	1.5074	3.8142	2.1382	3.8797	3.3952	2.1499	2.1575	2.1580	2.1575	4.1601	4.5964	4.1601
C2	1.3910		1.3978	2.3943	2.7599	2.3941	2.5256	2.5210	1.0843	3.3798	3.8422	3.3783	3.2486	2.6309	3.2486	2.8387	3.4273	2.8387
C3	2.4402	1.3978		1.3908	2.4155	2.7968	3.8226	1.5074	2.1437	2.1445	3.3929	3.8799	4.4624	4.0275	4.4624	2.1578	2.1575	2.1578
C4	2.7970	2.3943	1.3908		1.3918	2.4093	4.3044	2.5271	3.3749	1.0827	2.1457	3.3896	4.8080	4.8103	4.8080	3.2499	2.6327	3.2499
C5	2.4158	2.7599	2.4155	1.3918		1.3856	3.7978	3.8056	3.8442	2.1467	1.0823	2.1424	4.1500	4.5732	4.1500	4.4426	4.0215	4.4426
C6	1.3974	2.3941	2.7968	2.4093	1.3856		2.5224	4.3041	3.3762	3.3877	2.1416	1.0831	2.8403	3.4284	2.8403	4.8041	4.8171	4.8041
C7	1.5074	2.5256	3.8226	4.3044	3.7978	2.5224		5.0438	2.7185	5.3870	4.6629	2.7212	1.0919	1.0895	1.0919	5.2379	5.9389	5.2379
C8	3.8142	2.5210	1.5074	2.5271	3.8056	4.3041	5.0438		2.7069	2.7331	4.6713	5.3872	5.7162	4.9974	5.7162	1.0919	1.0895	1.0919
H9	2.1382	1.0843	2.1437	3.3749	3.8442	3.3762	2.7185	2.7069		4.2738	4.9265	4.2737	3.4794	2.3656	3.4794	2.7632	3.7644	2.7632
H10	3.8797	3.3798	2.1445	1.0827	2.1467	3.3877	5.3870	2.7331	4.2738		2.4676	4.2793	5.8698	5.8745	5.8698	3.4934	2.3824	3.4934
H11	3.3952	3.8422	3.3929	2.1457	1.0823	2.1416	4.6629	4.6713	4.9265	2.4676		2.4653	4.8994	5.5286	4.8994	5.3355	4.6966	5.3355
H12	2.1499	3.3783	3.8799	3.3896	2.1424	1.0831	2.7212	5.3872	4.2737	4.2793	2.4653		2.7781	3.7779	2.7781	5.8672	5.8802	5.8672
H13	2.1575	3.2486	4.4624	4.8080	4.1500	2.8403	1.0919	5.7162	3.4794	5.8698	4.8994	2.7781		1.7631	1.7575	5.7914	6.5727	6.0522
H14	2.1580	2.6309	4.0275	4.8103	4.5732	3.4284	1.0895	4.9974	2.3656	5.8745	5.5286	3.7779	1.7631		1.7631	5.0556	5.9979	5.0556
H15	2.1575	3.2486	4.4624	4.8080	4.1500	2.8403	1.0919	5.7162	3.4794	5.8698	4.8994	2.7781	1.7575	1.7631		6.0522	6.5727	5.7914
H16	4.1601	2.8387	2.1578	3.2499	4.4426	4.8041	5.2379	1.0919	2.7632	3.4934	5.3355	5.8672	5.7914	5.0556	6.0522		1.7631	1.7577
H17	4.5964	3.4273	2.1575	2.6327	4.0215	4.8171	5.9389	1.0895	3.7644	2.3824	4.6966	5.8802	6.5727	5.9979	6.5727	1.7631		1.7631
H18	4.1601	2.8387	2.1578	3.2499	4.4426	4.8041	5.2379	1.0919	2.7632	3.4934	5.3355	5.8672	6.0522	5.0556	5.7914	1.7577	1.7631

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	122.092	C1	C2	H9	118.981
C1	C6	C5	120.467	C1	C6	H12	119.622
C1	C7	H13	111.197	C1	C7	H14	111.388
C1	C7	H15	111.197	C2	C1	C6	118.316
C2	C1	C7	121.190	C2	C3	C4	118.323
C2	C3	C8	120.352	C3	C2	H9	118.927
C3	C4	C5	120.472	C3	C4	H10	119.703
C3	C8	H16	111.218	C3	C8	H17	111.342
C3	C8	H18	111.218	C4	C3	C8	121.325
C4	C5	C6	120.331	C4	C5	H11	119.765
C5	C4	H10	119.824	C5	C6	H12	119.912
C6	C1	C7	120.494	C6	C5	H11	119.905
H13	C7	H14	107.848	H13	C7	H15	107.173
H14	C7	H15	107.848	H16	C8	H17	107.841
H16	C8	H18	107.192	H17	C8	H18	107.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	-0.182
3	C	0.058
4	C	-0.149
5	C	-0.105
6	C	-0.178
7	C	-0.243
8	C	-0.245
9	H	0.101
10	H	0.112
11	H	0.121
12	H	0.115
13	H	0.095
14	H	0.075
15	H	0.095
16	H	0.095
17	H	0.076
18	H	0.095

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

	x	y	z	Total
	0.043	0.358	0.000	0.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.120	-0.100	0.000
y	-0.100	-46.133	0.000
z	0.000	0.000	-52.326

Traceless
	x	y	z
x	4.109	-0.100	0.000
y	-0.100	2.590	0.000
z	0.000	0.000	-6.699

Polar
3z²-r²	-13.398
x²-y²	1.013
xy	-0.100
xz	0.000
yz	0.000

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

	x	y	z
x	17.432	-0.106	0.000
y	-0.106	15.170	0.000
z	0.000	0.000	8.707

<r²> (average value of r²) Å²

<r²>	287.213
(<r²>)^1/2	16.947

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

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