CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-309.882553
Energy at 298.15K
HF Energy	-308.776214
Nuclear repulsion energy	341.083323

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3045	21.32
2	A'	3227	3028	21.46
3	A'	3218	3019	1.07
4	A'	3208	3010	18.56
5	A'	3185	2988	17.56
6	A'	3185	2988	9.77
7	A'	3099	2908	11.40
8	A'	3099	2907	36.51
9	A'	1725	1619	14.56
10	A'	1702	1597	4.23
11	A'	1582	1484	17.10
12	A'	1567	1470	18.70
13	A'	1552	1456	0.28
14	A'	1511	1417	0.57
15	A'	1478	1387	0.30
16	A'	1475	1384	0.57
17	A'	1376	1292	0.01
18	A'	1336	1254	0.36
19	A'	1304	1224	0.13
20	A'	1236	1160	0.23
21	A'	1219	1143	0.59
22	A'	1158	1086	3.52
23	A'	1064	998	1.27
24	A'	1034	970	2.19
25	A'	1031	968	1.00
26	A'	949	890	1.35
27	A'	752	706	0.09
28	A'	553	519	0.15
29	A'	530	497	0.94
30	A'	410	384	0.32
31	A'	278	261	0.39
32	A"	3166	2971	25.30
33	A"	3166	2970	9.68
34	A"	1546	1450	0.16
35	A"	1545	1450	11.93
36	A"	1091	1024	0.01
37	A"	1080	1013	4.85
38	A"	909	852	0.03
39	A"	879	825	0.02
40	A"	864	811	0.78
41	A"	771	723	49.60
42	A"	569	534	0.01
43	A"	511	479	0.01
44	A"	433	406	3.54
45	A"	225	211	0.01
46	A"	200	188	3.59
47	A"	35i	33i	0.16
48	A"	42i	39i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 34580.1 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 32446.5 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 MP3=FULL/6-31G*

A	B	C
0.11939	0.05884	0.04000

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.218	0.273	0.000
C2	0.000	0.950	0.000
C3	-1.225	0.267	0.000
C4	-1.212	-1.127	0.000
C5	0.001	-1.822	0.000
C6	1.206	-1.130	0.000
C7	2.528	1.022	0.000
C8	-2.521	1.041	0.000
H9	-0.003	2.040	0.000
H10	-2.151	-1.677	0.000
H11	-0.000	-2.909	0.000
H12	2.147	-1.676	0.000
H13	3.125	0.771	0.883
H14	2.362	2.103	0.000
H15	3.125	0.771	-0.883
H16	-2.596	1.684	0.883
H17	-3.381	0.365	0.000
H18	-2.596	1.684	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3933	2.4422	2.8037	2.4223	1.4023	1.5095	3.8164	2.1475	3.8915	3.4070	2.1589	2.1601	2.1588	2.1601	4.1609	4.5990	4.1609
C2	1.3933		1.4021	2.4044	2.7718	2.4039	2.5290	2.5224	1.0897	3.3947	3.8592	3.3919	3.2522	2.6286	3.2522	2.8384	3.4307	2.8384
C3	2.4422	1.4021		1.3937	2.4218	2.8031	3.8277	1.5095	2.1528	2.1530	3.4040	3.8914	4.4667	4.0294	4.4667	2.1605	2.1581	2.1605
C4	2.8037	2.4044	1.3937		1.3980	2.4178	4.3132	2.5318	3.3892	1.0878	2.1555	3.4037	4.8154	4.8172	4.8154	3.2548	2.6319	3.2548
C5	2.4223	2.7718	2.4218	1.3980		1.3896	3.8045	3.8149	3.8615	2.1562	1.0873	2.1511	4.1546	4.5804	4.1546	4.4512	4.0268	4.4512
C6	1.4023	2.4039	2.8031	2.4178	1.3896		2.5255	4.3125	3.3919	3.4005	2.1497	1.0883	2.8416	3.4333	2.8416	4.8112	4.8236	4.8112
C7	1.5095	2.5290	3.8277	4.3132	3.8045	2.5255		5.0487	2.7277	5.4010	4.6741	2.7248	1.0953	1.0936	1.0953	5.2411	5.9449	5.2411
C8	3.8164	2.5224	1.5095	2.5318	3.8149	4.3125	5.0487		2.7088	2.7426	4.6856	5.4008	5.7206	4.9971	5.7206	1.0953	1.0936	1.0953
H9	2.1475	1.0897	2.1528	3.3892	3.8615	3.3919	2.7277	2.7088		4.2923	4.9488	4.2927	3.4889	2.3659	3.4889	2.7622	3.7700	2.7622
H10	3.8915	3.3947	2.1530	1.0878	2.1562	3.4005	5.4010	2.7426	4.2923		2.4783	4.2975	5.8821	5.8865	5.8821	3.5032	2.3835	3.5032
H11	3.4070	3.8592	3.4040	2.1555	1.0873	2.1497	4.6741	4.6856	4.9488	2.4783		2.4763	4.9080	5.5411	4.9080	5.3491	4.7059	5.3491
H12	2.1589	3.3919	3.8914	3.4037	2.1511	1.0883	2.7248	5.4008	4.2927	4.2975	2.4763		2.7790	3.7851	2.7790	5.8789	5.8922	5.8789
H13	2.1601	3.2522	4.4667	4.8154	4.1546	2.8416	1.0953	5.7206	3.4889	5.8821	4.9080	2.7790		1.7711	1.7668	5.7928	6.5775	6.0563
H14	2.1588	2.6286	4.0294	4.8172	4.5804	3.4333	1.0936	4.9971	2.3659	5.8865	5.5411	3.7851	1.7711		1.7711	5.0533	5.9999	5.0533
H15	2.1601	3.2522	4.4667	4.8154	4.1546	2.8416	1.0953	5.7206	3.4889	5.8821	4.9080	2.7790	1.7668	1.7711		6.0563	6.5775	5.7928
H16	4.1609	2.8384	2.1605	3.2548	4.4512	4.8112	5.2411	1.0953	2.7622	3.5032	5.3491	5.8789	5.7928	5.0533	6.0563		1.7710	1.7669
H17	4.5990	3.4307	2.1581	2.6319	4.0268	4.8236	5.9449	1.0936	3.7700	2.3835	4.7059	5.8922	6.5775	5.9999	6.5775	1.7710		1.7710
H18	4.1609	2.8384	2.1605	3.2548	4.4512	4.8112	5.2411	1.0953	2.7622	3.5032	5.3491	5.8789	6.0563	5.0533	5.7928	1.7669	1.7710

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	121.767	C1	C2	H9	119.236
C1	C6	C5	120.360	C1	C6	H12	119.648
C1	C7	H13	111.045	C1	C7	H14	111.047
C1	C7	H15	111.045	C2	C1	C6	118.604
C2	C1	C7	121.148	C2	C3	C4	118.629
C2	C3	C8	120.019	C3	C2	H9	118.997
C3	C4	C5	120.341	C3	C4	H10	119.863
C3	C8	H16	111.078	C3	C8	H17	110.992
C3	C8	H18	111.078	C4	C3	C8	121.352
C4	C5	C6	120.299	C4	C5	H11	119.762
C5	C4	H10	119.795	C5	C6	H12	119.992
C6	C1	C7	120.248	C6	C5	H11	119.939
H13	C7	H14	108.022	H13	C7	H15	107.510
H14	C7	H15	108.022	H16	C8	H17	108.009
H16	C8	H18	107.526	H17	C8	H18	108.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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