CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-310.712975
Energy at 298.15K
HF Energy	-310.712975
Nuclear repulsion energy	337.923496

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3086	32.99
2	A'	3094	3069	34.41
3	A'	3085	3060	1.12
4	A'	3078	3053	28.12
5	A'	3039	3014	25.17
6	A'	3039	3014	13.34
7	A'	2961	2937	20.83
8	A'	2960	2936	51.34
9	A'	1604	1591	15.39
10	A'	1587	1574	3.34
11	A'	1501	1489	12.56
12	A'	1495	1482	13.33
13	A'	1478	1466	0.13
14	A'	1425	1414	0.50
15	A'	1405	1394	0.01
16	A'	1403	1391	0.13
17	A'	1330	1320	0.13
18	A'	1310	1299	0.51
19	A'	1237	1227	0.62
20	A'	1179	1169	1.11
21	A'	1155	1146	0.22
22	A'	1101	1092	3.24
23	A'	1020	1011	1.82
24	A'	986	978	1.07
25	A'	984	976	3.04
26	A'	896	888	2.16
27	A'	717	711	0.02
28	A'	528	524	0.13
29	A'	509	504	0.87
30	A'	393	390	0.28
31	A'	267	265	0.38
32	A"	3006	2981	32.49
33	A"	3005	2981	17.01
34	A"	1479	1467	0.98
35	A"	1478	1466	7.86
36	A"	1045	1037	0.00
37	A"	1045	1037	8.14
38	A"	932	924	0.11
39	A"	871	864	0.57
40	A"	870	863	0.87
41	A"	764	758	23.66
42	A"	688	682	4.59
43	A"	514	510	0.01
44	A"	431	428	2.38
45	A"	218	217	0.01
46	A"	194	192	2.58
47	A"	39	39	0.20
48	A"	27i	27i	0.15

Unscaled Zero Point Vibrational Energy (zpe) 33213.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 32944.2 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 BLYP/6-31G*

A	B	C
0.11724	0.05769	0.03924

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.232	0.275	0.000
C2	0.000	0.956	0.000
C3	-1.238	0.270	0.000
C4	-1.222	-1.138	0.000
C5	0.001	-1.839	0.000
C6	1.217	-1.141	0.000
C7	2.554	1.033	0.000
C8	-2.549	1.050	0.000
H9	-0.001	2.052	0.000
H10	-2.167	-1.692	0.000
H11	-0.001	-2.934	0.000
H12	2.163	-1.692	0.000
H13	3.162	0.783	0.887
H14	2.395	2.123	0.000
H15	3.162	0.783	-0.887
H16	-2.630	1.702	0.887
H17	-3.419	0.375	0.000
H18	-2.630	1.702	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4078	2.4702	2.8317	2.4462	1.4158	1.5246	3.8592	2.1635	3.9264	3.4372	2.1762	2.1842	2.1841	2.1842	4.2115	4.6522	4.2115
C2	1.4078		1.4157	2.4246	2.7952	2.4247	2.5555	2.5505	1.0962	3.4213	3.8898	3.4195	3.2887	2.6645	3.2887	2.8739	3.4683	2.8739
C3	2.4702	1.4157		1.4079	2.4461	2.8319	3.8687	1.5247	2.1694	2.1703	3.4342	3.9270	4.5182	4.0790	4.5182	2.1847	2.1834	2.1847
C4	2.8317	2.4246	1.4079		1.4097	2.4393	4.3563	2.5581	3.4158	1.0948	2.1716	3.4308	4.8683	4.8705	4.8683	3.2909	2.6674	3.2909
C5	2.4462	2.7952	2.4461	1.4097		1.4025	3.8435	3.8527	3.8914	2.1723	1.0946	2.1678	4.2021	4.6297	4.2021	4.4992	4.0740	4.4992
C6	1.4158	2.4247	2.8319	2.4393	1.4025		2.5528	4.3565	3.4178	3.4282	2.1674	1.0952	2.8762	3.4703	2.8762	4.8648	4.8778	4.8648
C7	1.5246	2.5555	3.8687	4.3563	3.8435	2.5528		5.1031	2.7513	5.4511	4.7190	2.7534	1.1038	1.1012	1.1038	5.3019	6.0097	5.3019
C8	3.8592	2.5505	1.5247	2.5581	3.8527	4.3565	5.1031		2.7376	2.7677	4.7281	5.4517	5.7855	5.0594	5.7855	1.1038	1.1012	1.1038
H9	2.1635	1.0962	2.1694	3.4158	3.8914	3.4178	2.7513	2.7376		4.3250	4.9860	4.3251	3.5221	2.3979	3.5221	2.7963	3.8072	2.7963
H10	3.9264	3.4213	2.1703	1.0948	2.1723	3.4282	5.4511	2.7677	4.3250		2.4963	4.3301	5.9420	5.9469	5.9420	3.5377	2.4166	3.5377
H11	3.4372	3.8898	3.4342	2.1716	1.0946	2.1674	4.7190	4.7281	4.9860	2.4963		2.4955	4.9607	5.5960	4.9607	5.4021	4.7571	5.4021
H12	2.1762	3.4195	3.9270	3.4308	2.1678	1.0952	2.7534	5.4517	4.3251	4.3301	2.4955		2.8126	3.8222	2.8126	5.9398	5.9531	5.9398
H13	2.1842	3.2887	4.5182	4.8683	4.2021	2.8762	1.1038	5.7855	3.5221	5.9420	4.9607	2.8126		1.7803	1.7734	5.8646	6.6534	6.1269
H14	2.1841	2.6645	4.0790	4.8705	4.6297	3.4703	1.1012	5.0594	2.3979	5.9469	5.5960	3.8222	1.7803		1.7803	5.1205	6.0717	5.1205
H15	2.1842	3.2887	4.5182	4.8683	4.2021	2.8762	1.1038	5.7855	3.5221	5.9420	4.9607	2.8126	1.7734	1.7803		6.1269	6.6534	5.8646
H16	4.2115	2.8739	2.1847	3.2909	4.4992	4.8648	5.3019	1.1038	2.7963	3.5377	5.4021	5.9398	5.8646	5.1205	6.1269		1.7802	1.7738
H17	4.6522	3.4683	2.1834	2.6674	4.0740	4.8778	6.0097	1.1012	3.8072	2.4166	4.7571	5.9531	6.6534	6.0717	6.6534	1.7802		1.7802
H18	4.2115	2.8739	2.1847	3.2909	4.4992	4.8648	5.3019	1.1038	2.7963	3.5377	5.4021	5.9398	6.1269	5.1205	5.8646	1.7738	1.7802

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	122.062	C1	C2	H9	119.023
C1	C6	C5	120.453	C1	C6	H12	119.608
C1	C7	H13	111.395	C1	C7	H14	111.549
C1	C7	H15	111.395	C2	C1	C6	118.347
C2	C1	C7	121.205	C2	C3	C4	118.338
C2	C3	C8	120.266	C3	C2	H9	118.915
C3	C4	C5	120.481	C3	C4	H10	119.742
C3	C8	H16	111.427	C3	C8	H17	111.484
C3	C8	H18	111.427	C4	C3	C8	121.396
C4	C5	C6	120.319	C4	C5	H11	119.733
C5	C4	H10	119.777	C5	C6	H12	119.939
C6	C1	C7	120.448	C6	C5	H11	119.949
H13	C7	H14	107.688	H13	C7	H15	106.898
H14	C7	H15	107.688	H16	C8	H17	107.674
H16	C8	H18	106.929	H17	C8	H18	107.674

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.218
2	C	-0.223
3	C	0.220
4	C	-0.166
5	C	-0.097
6	C	-0.160
7	C	-0.506
8	C	-0.505
9	H	0.082
10	H	0.089
11	H	0.096
12	H	0.089
13	H	0.146
14	H	0.139
15	H	0.146
16	H	0.146
17	H	0.139
18	H	0.146

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

	x	y	z	Total
	0.050	0.309	0.000	0.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.379	-0.138	0.000
y	-0.138	-45.449	0.000
z	0.000	0.000	-51.008

Traceless
	x	y	z
x	3.850	-0.138	0.000
y	-0.138	2.245	0.000
z	0.000	0.000	-6.095

Polar
3z²-r²	-12.189
x²-y²	1.070
xy	-0.138
xz	0.000
yz	0.000

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

	x	y	z
x	16.239	-0.118	0.000
y	-0.118	14.067	0.000
z	0.000	0.000	6.078

<r²> (average value of r²) Å²

<r²>	292.338
(<r²>)^1/2	17.098

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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