CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-309.081426
Energy at 298.15K
HF Energy	-309.081426
Nuclear repulsion energy	341.058798

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3077	12.80
2	A'	3226	3058	13.66
3	A'	3218	3050	0.99
4	A'	3212	3044	10.80
5	A'	3162	2997	15.75
6	A'	3162	2996	6.91
7	A'	3078	2917	17.11
8	A'	3073	2912	18.03
9	A'	1675	1588	15.01
10	A'	1658	1571	4.89
11	A'	1572	1490	19.77
12	A'	1566	1484	25.07
13	A'	1547	1466	1.63
14	A'	1493	1415	0.55
15	A'	1473	1396	7.05
16	A'	1470	1394	11.21
17	A'	1395	1323	0.07
18	A'	1330	1260	0.39
19	A'	1296	1228	0.01
20	A'	1251	1185	0.83
21	A'	1206	1143	0.33
22	A'	1157	1096	5.75
23	A'	1076	1020	1.76
24	A'	1051	996	0.19
25	A'	1043	989	2.36
26	A'	934	885	1.66
27	A'	757	718	0.12
28	A'	560	530	0.09
29	A'	543	515	0.66
30	A'	417	395	0.48
31	A'	282	267	0.67
32	A"	3140	2976	13.44
33	A"	3133	2969	12.76
34	A"	1563	1481	7.57
35	A"	1560	1478	11.28
36	A"	1116	1058	21.10
37	A"	1112	1054	0.53
38	A"	1038	984	0.01
39	A"	949	899	0.00
40	A"	929	880	1.72
41	A"	813	771	36.66
42	A"	741	702	23.72
43	A"	538	510	0.01
44	A"	452	429	7.39
45	A"	229	217	0.00
46	A"	201	190	5.83
47	A"	49i	46i	0.32
48	A"	63i	60i	0.35

Unscaled Zero Point Vibrational Energy (zpe) 34763.0 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 32948.4 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 wB97X-D/3-21G*

A	B	C
0.11932	0.05883	0.03999

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.215	0.270	0.000
C2	0.000	0.949	0.000
C3	-1.221	0.267	0.000
C4	-1.210	-1.125	0.000
C5	-0.002	-1.820	0.000
C6	1.202	-1.129	0.000
C7	2.530	1.019	0.000
C8	-2.521	1.044	0.000
H9	-0.002	2.035	0.000
H10	-2.148	-1.670	0.000
H11	-0.004	-2.903	0.000
H12	2.141	-1.673	0.000
H13	3.122	0.763	0.886
H14	2.368	2.101	0.000
H15	3.122	0.763	-0.886
H16	-2.589	1.684	0.886
H17	-3.382	0.369	0.000
H18	-2.589	1.684	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3922	2.4366	2.7982	2.4179	1.3992	1.5135	3.8152	2.1442	3.8823	3.3989	2.1519	2.1593	2.1637	2.1593	4.1543	4.5982	4.1543
C2	1.3922		1.3986	2.4017	2.7686	2.4012	2.5311	2.5224	1.0859	3.3872	3.8520	3.3850	3.2503	2.6330	3.2503	2.8335	3.4312	2.8335
C3	2.4366	1.3986		1.3929	2.4172	2.7975	3.8261	1.5135	2.1474	2.1478	3.3962	3.8820	4.4600	4.0302	4.4600	2.1595	2.1629	2.1595
C4	2.7982	2.4017	1.3929		1.3937	2.4128	4.3117	2.5340	3.3836	1.0841	2.1484	3.3958	4.8079	4.8178	4.8079	3.2528	2.6360	3.2528
C5	2.4179	2.7686	2.4172	1.3937		1.3880	3.8039	3.8134	3.8546	2.1509	1.0834	2.1478	4.1484	4.5809	4.1484	4.4448	4.0268	4.4448
C6	1.3992	2.4012	2.7975	2.4128	1.3880		2.5257	4.3108	3.3858	3.3934	2.1449	1.0845	2.8371	3.4341	2.8371	4.8039	4.8230	4.8039
C7	1.5135	2.5311	3.8261	4.3117	3.8039	2.5257		5.0509	2.7282	5.3958	4.6695	2.7200	1.0958	1.0939	1.0958	5.2377	5.9477	5.2377
C8	3.8152	2.5224	1.5135	2.5340	3.8134	4.3108	5.0509		2.7069	2.7395	4.6808	5.3954	5.7183	5.0014	5.7183	1.0958	1.0939	1.0958
H9	2.1442	1.0859	2.1474	3.3836	3.8546	3.3858	2.7282	2.7069		4.2818	4.9380	4.2825	3.4870	2.3704	3.4870	2.7571	3.7683	2.7571
H10	3.8823	3.3872	2.1478	1.0841	2.1509	3.3934	5.3958	2.7395	4.2818		2.4728	4.2885	5.8711	5.8831	5.8711	3.4978	2.3839	3.4978
H11	3.3989	3.8520	3.3962	2.1484	1.0834	2.1449	4.6695	4.6808	4.9380	2.4728		2.4725	4.8981	5.5375	4.8981	5.3397	4.7029	5.3397
H12	2.1519	3.3850	3.8820	3.3958	2.1478	1.0845	2.7200	5.3954	4.2825	4.2885	2.4725		2.7712	3.7806	2.7712	5.8676	5.8882	5.8676
H13	2.1593	3.2503	4.4600	4.8079	4.1484	2.8371	1.0958	5.7183	3.4870	5.8711	4.8981	2.7712		1.7732	1.7725	5.7844	6.5753	6.0499
H14	2.1637	2.6330	4.0302	4.8178	4.5809	3.4341	1.0939	5.0014	2.3704	5.8831	5.5375	3.7806	1.7732		1.7732	5.0524	6.0047	5.0524
H15	2.1593	3.2503	4.4600	4.8079	4.1484	2.8371	1.0958	5.7183	3.4870	5.8711	4.8981	2.7712	1.7725	1.7732		6.0499	6.5753	5.7844
H16	4.1543	2.8335	2.1595	3.2528	4.4448	4.8039	5.2377	1.0958	2.7571	3.4978	5.3397	5.8676	5.7844	5.0524	6.0499		1.7732	1.7726
H17	4.5982	3.4312	2.1629	2.6360	4.0268	4.8230	5.9477	1.0939	3.7683	2.3839	4.7029	5.8882	6.5753	6.0047	6.5753	1.7732		1.7732
H18	4.1543	2.8335	2.1595	3.2528	4.4448	4.8039	5.2377	1.0958	2.7571	3.4978	5.3397	5.8676	6.0499	5.0524	5.7844	1.7726	1.7732

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	121.630	C1	C2	H9	119.302
C1	C6	C5	120.342	C1	C6	H12	119.549
C1	C7	H13	110.672	C1	C7	H14	111.140
C1	C7	H15	110.672	C2	C1	C6	118.681
C2	C1	C7	121.113	C2	C3	C4	118.714
C2	C3	C8	119.987	C3	C2	H9	119.068
C3	C4	C5	120.324	C3	C4	H10	119.729
C3	C8	H16	110.692	C3	C8	H17	111.083
C3	C8	H18	110.692	C4	C3	C8	121.299
C4	C5	C6	120.309	C4	C5	H11	119.765
C5	C4	H10	119.947	C5	C6	H12	120.109
C6	C1	C7	120.206	C6	C5	H11	119.925
H13	C7	H14	108.150	H13	C7	H15	107.943
H14	C7	H15	108.150	H16	C8	H17	108.153
H16	C8	H18	107.954	H17	C8	H18	108.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	C	-0.216
3	C	-0.002
4	C	-0.225
5	C	-0.213
6	C	-0.223
7	C	-0.649
8	C	-0.648
9	H	0.202
10	H	0.207
11	H	0.215
12	H	0.209
13	H	0.228
14	H	0.216
15	H	0.228
16	H	0.228
17	H	0.216
18	H	0.228

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

	x	y	z	Total
	0.058	0.361	0.000	0.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.677	-0.160	0.000
y	-0.160	-43.909	0.000
z	0.000	0.000	-52.624

Traceless
	x	y	z
x	5.589	-0.160	0.000
y	-0.160	3.742	0.000
z	0.000	0.000	-9.331

Polar
3z²-r²	-18.662
x²-y²	1.232
xy	-0.160
xz	0.000
yz	0.000

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

	x	y	z
x	14.378	-0.102	0.000
y	-0.102	12.702	0.000
z	0.000	0.000	5.101

<r²> (average value of r²) Å²

<r²>	286.931
(<r²>)^1/2	16.939

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

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