CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-308.888823
Energy at 298.15K	-308.898978
HF Energy	-308.888823
Nuclear repulsion energy	343.424055

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3025	25.16
2	A'	3319	3009	27.43
3	A'	3307	2997	2.22
4	A'	3304	2994	22.97
5	A'	3238	2935	34.47
6	A'	3238	2935	13.54
7	A'	3164	2868	21.27
8	A'	3163	2867	54.22
9	A'	1792	1624	31.08
10	A'	1769	1603	10.38
11	A'	1650	1495	16.67
12	A'	1624	1472	18.77
13	A'	1607	1457	1.20
14	A'	1567	1421	0.06
15	A'	1540	1396	0.00
16	A'	1538	1394	0.09
17	A'	1455	1319	0.04
18	A'	1365	1237	0.75
19	A'	1316	1193	0.42
20	A'	1274	1155	0.85
21	A'	1227	1112	1.97
22	A'	1197	1085	1.30
23	A'	1098	995	0.38
24	A'	1081	979	3.22
25	A'	1066	966	0.93
26	A'	975	884	1.03
27	A'	782	709	0.11
28	A'	576	522	0.16
29	A'	556	504	0.85
30	A'	431	391	0.38
31	A'	291	264	0.55
32	A"	3210	2909	32.66
33	A"	3209	2909	18.45
34	A"	1604	1454	0.17
35	A"	1604	1453	10.67
36	A"	1164	1055	4.84
37	A"	1162	1053	0.01
38	A"	1103	1000	0.06
39	A"	1007	913	0.00
40	A"	994	901	3.67
41	A"	867	786	50.20
42	A"	769	697	14.43
43	A"	580	526	0.01
44	A"	485	439	6.03
45	A"	243	220	0.01
46	A"	215	195	4.75
47	A"	37	33	0.14
48	A"	34	30	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36064.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 32688.6 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 HF/Def2TZVPP

A	B	C
0.12116	0.05945	0.04047

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.207	0.268	0.000
C2	0.000	0.935	0.000
C3	-1.214	0.261	0.000
C4	-1.199	-1.117	0.000
C5	0.002	-1.802	0.000
C6	1.193	-1.119	0.000
C7	2.514	1.018	0.000
C8	-2.509	1.031	0.000
H9	-0.003	2.009	0.000
H10	-2.123	-1.661	0.000
H11	0.002	-2.874	0.000
H12	2.120	-1.660	0.000
H13	3.105	0.770	0.873
H14	2.354	2.087	0.000
H15	3.105	0.770	-0.873
H16	-2.584	1.668	0.874
H17	-3.361	0.366	0.000
H18	-2.584	1.668	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3787	2.4203	2.7754	2.3951	1.3871	1.5069	3.7932	2.1196	3.8479	3.3654	2.1337	2.1486	2.1510	2.1486	4.1338	4.5692	4.1338
C2	1.3787		1.3880	2.3761	2.7369	2.3754	2.5150	2.5108	1.0740	3.3533	3.8092	3.3511	3.2295	2.6213	3.2295	2.8240	3.4092	2.8240
C3	2.4203	1.3880		1.3781	2.3947	2.7747	3.8033	1.5068	2.1262	2.1265	3.3630	3.8479	4.4350	4.0081	4.4350	2.1489	2.1504	2.1489
C4	2.7754	2.3761	1.3781		1.3823	2.3920	4.2823	2.5159	3.3467	1.0725	2.1285	3.3630	4.7790	4.7843	4.7790	3.2302	2.6222	3.2302
C5	2.3951	2.7369	2.3947	1.3823		1.3734	3.7764	3.7855	3.8109	2.1293	1.0723	2.1230	4.1234	4.5454	4.1234	4.4144	4.0015	4.4144
C6	1.3871	2.3754	2.7747	2.3920	1.3734		2.5119	4.2814	3.3487	3.3602	2.1216	1.0732	2.8252	3.4100	2.8252	4.7743	4.7908	4.7743
C7	1.5069	2.5150	3.8033	4.2823	3.7764	2.5119		5.0227	2.7042	5.3548	4.6325	2.7070	1.0835	1.0811	1.0835	5.2122	5.9112	5.2122
C8	3.7932	2.5108	1.5068	2.5159	3.7855	4.2814	5.0227		2.6905	2.7196	4.6428	5.3546	5.6873	4.9768	5.6873	1.0836	1.0811	1.0836
H9	2.1196	1.0740	2.1262	3.3467	3.8109	3.3487	2.7042	2.6905		4.2384	4.8832	4.2389	3.4575	2.3582	3.4575	2.7461	3.7392	2.7461
H10	3.8479	3.3533	2.1265	1.0725	2.1293	3.3602	5.3548	2.7196	4.2384		2.4466	4.2429	5.8306	5.8391	5.8306	3.4722	2.3755	3.4722
H11	3.3654	3.8092	3.3630	2.1285	1.0723	2.1216	4.6325	4.6428	4.8832	2.4466		2.4415	4.8649	5.4911	4.8649	5.2988	4.6703	5.2988
H12	2.1337	3.3511	3.8479	3.3630	2.1230	1.0732	2.7070	5.3546	4.2389	4.2429	2.4415		2.7632	3.7549	2.7632	5.8278	5.8441	5.8278
H13	2.1486	3.2295	4.4350	4.7790	4.1234	2.8252	1.0835	5.6873	3.4575	5.8306	4.8649	2.7632		1.7501	1.7469	5.7588	6.5373	6.0179
H14	2.1510	2.6213	4.0081	4.7843	4.5454	3.4100	1.0811	4.9768	2.3582	5.8391	5.4911	3.7549	1.7501		1.7501	5.0321	5.9694	5.0321
H15	2.1486	3.2295	4.4350	4.7790	4.1234	2.8252	1.0835	5.6873	3.4575	5.8306	4.8649	2.7632	1.7469	1.7501		6.0179	6.5373	5.7588
H16	4.1338	2.8240	2.1489	3.2302	4.4144	4.7743	5.2122	1.0836	2.7461	3.4722	5.2988	5.8278	5.7588	5.0321	6.0179		1.7501	1.7471
H17	4.5692	3.4092	2.1504	2.6222	4.0015	4.7908	5.9112	1.0811	3.7392	2.3755	4.6703	5.8441	6.5373	5.9694	6.5373	1.7501		1.7501
H18	4.1338	2.8240	2.1489	3.2302	4.4144	4.7743	5.2122	1.0836	2.7461	3.4722	5.2988	5.8278	6.0179	5.0321	5.7588	1.7471	1.7501

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	122.043	C1	C2	H9	119.059
C1	C6	C5	120.372	C1	C6	H12	119.739
C1	C7	H13	111.033	C1	C7	H14	111.375
C1	C7	H15	111.033	C2	C1	C6	118.376
C2	C1	C7	121.225	C2	C3	C4	118.408
C2	C3	C8	120.253	C3	C2	H9	118.897
C3	C4	C5	120.342	C3	C4	H10	119.877
C3	C8	H16	111.057	C3	C8	H17	111.326
C3	C8	H18	111.057	C4	C3	C8	121.339
C4	C5	C6	120.458	C4	C5	H11	119.717
C5	C4	H10	119.781	C5	C6	H12	119.889
C6	C1	C7	120.399	C6	C5	H11	119.825
H13	C7	H14	107.901	H13	C7	H15	107.430
H14	C7	H15	107.901	H16	C8	H17	107.893
H16	C8	H18	107.447	H17	C8	H18	107.893

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.109
2	C	-0.204
3	C	0.105
4	C	-0.164
5	C	-0.035
6	C	-0.200
7	C	-0.180
8	C	-0.180
9	H	0.070
10	H	0.079
11	H	0.093
12	H	0.082
13	H	0.073
14	H	0.066
15	H	0.073
16	H	0.073
17	H	0.067
18	H	0.073

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

	x	y	z	Total
	0.040	0.351	0.000	0.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.814	-0.066	0.000
y	-0.066	-45.703	0.000
z	0.000	0.000	-52.973

Traceless
	x	y	z
x	4.525	-0.066	0.000
y	-0.066	3.190	0.000
z	0.000	0.000	-7.714

Polar
3z²-r²	-15.429
x²-y²	0.890
xy	-0.066
xz	0.000
yz	0.000

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

	x	y	z
x	16.159	-0.089	0.000
y	-0.089	14.282	0.000
z	0.000	0.000	8.524

<r²> (average value of r²) Å²

<r²>	284.751
(<r²>)^1/2	16.875

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

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