CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-310.630201
Energy at 298.15K	-310.639949
HF Energy	-310.630201
Nuclear repulsion energy	342.543618

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3078	18.59
2	A	3183	3060	21.21
3	A	3175	3051	0.28
4	A	3165	3042	18.09
5	A	3132	3010	15.80
6	A	3131	3009	12.40
7	A	3102	2982	15.83
8	A	3101	2981	12.07
9	A	3044	2926	12.34
10	A	3044	2925	41.45
11	A	1675	1610	23.33
12	A	1654	1590	5.60
13	A	1537	1477	18.88
14	A	1510	1451	20.83
15	A	1485	1427	2.30
16	A	1480	1422	0.34
17	A	1479	1422	12.37
18	A	1455	1399	0.72
19	A	1410	1355	1.17
20	A	1406	1351	2.06
21	A	1365	1312	0.20
22	A	1330	1278	0.29
23	A	1288	1238	0.26
24	A	1197	1150	0.78
25	A	1188	1142	0.24
26	A	1128	1084	4.44
27	A	1062	1021	7.65
28	A	1060	1019	0.68
29	A	1038	997	1.51
30	A	1020	980	0.56
31	A	998	959	3.65
32	A	996	957	0.02
33	A	931	895	2.57
34	A	913	878	0.03
35	A	904	869	2.02
36	A	791	760	33.80
37	A	743	714	0.08
38	A	718	690	14.18
39	A	546	524	0.08
40	A	532	512	0.03
41	A	523	503	0.69
42	A	445	428	5.12
43	A	402	386	0.40
44	A	274	263	0.50
45	A	224	215	0.03
46	A	200	192	4.07
47	A	41	39	0.17
48	A	33	31	0.19

Unscaled Zero Point Vibrational Energy (zpe) 34128.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 32800.6 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 HSEh1PBE/cc-pVTZ

A	B	C
0.12051	0.05934	0.04035

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.215	0.271	0.000
C2	0.000	0.943	0.000
C3	-1.220	0.267	0.000
C4	-1.204	-1.121	0.000
C5	0.001	-1.812	0.000
C6	1.200	-1.124	0.000
C7	2.514	1.019	0.000
C8	-2.510	1.031	0.000
H9	0.000	2.029	0.000
H10	-2.141	-1.667	0.000
H11	-0.000	-2.895	0.000
H12	2.137	-1.669	0.000
H13	3.113	0.770	0.879
H14	2.352	2.097	0.000
H15	3.113	0.770	-0.879
H16	-2.588	1.676	0.879
H17	-3.368	0.360	0.000
H18	-2.588	1.676	-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		1.3881	2.4343	2.7906	2.4105	1.3946	1.4992	3.8011	2.1364	3.8745	3.3909	2.1481	2.1509	2.1515	2.1509	4.1480	4.5838	4.1480
C2	1.3881		1.3943	2.3895	2.7546	2.3897	2.5147	2.5113	1.0857	3.3754	3.8379	3.3748	3.2394	2.6198	3.2394	2.8297	3.4184	2.8297
C3	2.4343	1.3943		1.3884	2.4107	2.7911	3.8082	1.4992	2.1425	2.1423	3.3893	3.8754	4.4497	4.0130	4.4497	2.1513	2.1506	2.1513
C4	2.7906	2.3895	1.3884		1.3887	2.4043	4.2898	2.5172	3.3720	1.0839	2.1440	3.3861	4.7947	4.7960	4.7947	3.2417	2.6223	3.2417
C5	2.4105	2.7546	2.4107	1.3887		1.3829	3.7854	3.7925	3.8403	2.1460	1.0833	2.1414	4.1384	4.5616	4.1384	4.4312	4.0081	4.4312
C6	1.3946	2.3897	2.7911	2.4043	1.3829		2.5134	4.2902	3.3729	3.3846	2.1398	1.0842	2.8317	3.4205	2.8317	4.7916	4.8033	4.7916
C7	1.4992	2.5147	3.8082	4.2898	3.7854	2.5134		5.0233	2.7084	5.3737	4.6520	2.7145	1.0925	1.0899	1.0925	5.2182	5.9187	5.2182
C8	3.8011	2.5113	1.4992	2.5172	3.7925	4.2902	5.0233		2.7009	2.7233	4.6596	5.3745	5.6972	4.9771	5.6972	1.0925	1.0899	1.0925
H9	2.1364	1.0857	2.1425	3.3720	3.8403	3.3729	2.7084	2.7009		4.2708	4.9236	4.2707	3.4708	2.3527	3.4708	2.7561	3.7592	2.7561
H10	3.8745	3.3754	2.1423	1.0839	2.1460	3.3846	5.3737	2.7233	4.2708		2.4675	4.2778	5.8578	5.8609	5.8578	3.4851	2.3697	3.4851
H11	3.3909	3.8379	3.3893	2.1440	1.0833	2.1398	4.6520	4.6596	4.9236	2.4675		2.4642	4.8887	5.5185	4.8887	5.3254	4.6838	5.3254
H12	2.1481	3.3748	3.8754	3.3861	2.1414	1.0842	2.7145	5.3745	4.2707	4.2778	2.4642		2.7702	3.7722	2.7702	5.8556	5.8675	5.8556
H13	2.1509	3.2394	4.4497	4.7947	4.1384	2.8317	1.0925	5.6972	3.4708	5.8578	4.8887	2.7702		1.7642	1.7570	5.7729	6.5537	6.0343
H14	2.1515	2.6198	4.0130	4.7960	4.5616	3.4205	1.0899	4.9771	2.3527	5.8609	5.5185	3.7722	1.7642		1.7642	5.0352	5.9782	5.0352
H15	2.1509	3.2394	4.4497	4.7947	4.1384	2.8317	1.0925	5.6972	3.4708	5.8578	4.8887	2.7702	1.7570	1.7642		6.0343	6.5537	5.7729
H16	4.1480	2.8297	2.1513	3.2417	4.4312	4.7916	5.2182	1.0925	2.7561	3.4851	5.3254	5.8556	5.7729	5.0352	6.0343		1.7642	1.7572
H17	4.5838	3.4184	2.1506	2.6223	4.0081	4.8033	5.9187	1.0899	3.7592	2.3697	4.6838	5.8675	6.5537	5.9782	6.5537	1.7642		1.7642
H18	4.1480	2.8297	2.1513	3.2417	4.4312	4.7916	5.2182	1.0925	2.7561	3.4851	5.3254	5.8556	6.0343	5.0352	5.7729	1.7572	1.7642

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	122.064	C1	C2	H9	118.947
C1	C6	C5	120.432	C1	C6	H12	119.601
C1	C7	H13	111.211	C1	C7	H14	111.421
C1	C7	H15	111.211	C2	C1	C6	118.363
C2	C1	C7	121.093	C2	C3	C4	118.338
C2	C3	C8	120.391	C3	C2	H9	118.989
C3	C4	C5	120.467	C3	C4	H10	119.606
C3	C8	H16	111.242	C3	C8	H17	111.348
C3	C8	H18	111.242	C4	C3	C8	121.270
C4	C5	C6	120.335	C4	C5	H11	119.781
C5	C4	H10	119.927	C5	C6	H12	119.967
C6	C1	C7	120.544	C6	C5	H11	119.883
H13	C7	H14	107.875	H13	C7	H15	107.053
H14	C7	H15	107.875	H16	C8	H17	107.872
H16	C8	H18	107.071	H17	C8	H18	107.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.082
2	C	-0.165
3	C	0.086
4	C	-0.155
5	C	-0.108
6	C	-0.150
7	C	-0.294
8	C	-0.297
9	H	0.089
10	H	0.100
11	H	0.109
12	H	0.102
13	H	0.105
14	H	0.090
15	H	0.105
16	H	0.102
17	H	0.092
18	H	0.106

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

	x	y	z	Total
	0.042	0.357	-0.016	0.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.249	-0.104	0.020
y	-0.104	-45.332	-0.005
z	0.020	-0.005	-51.886

Traceless
	x	y	z
x	4.360	-0.104	0.020
y	-0.104	2.736	-0.005
z	0.020	-0.005	-7.096

Polar
3z²-r²	-14.191
x²-y²	1.083
xy	-0.104
xz	0.020
yz	-0.005

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

	x	y	z
x	17.122	-0.085	0.008
y	-0.085	14.837	-0.006
z	0.008	-0.006	7.946

<r²> (average value of r²) Å²

<r²>	285.228
(<r²>)^1/2	16.889

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

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