CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-309.903447
Energy at 298.15K
HF Energy	-308.827947
Nuclear repulsion energy	340.227647

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3056	21.82
2	A'	3198	3039	21.90
3	A'	3188	3030	0.95
4	A'	3177	3019	24.34
5	A'	3168	3011	9.92
6	A'	3168	3010	11.27
7	A'	3072	2919	12.15
8	A'	3071	2919	41.07
9	A'	1663	1580	11.89
10	A'	1643	1561	2.02
11	A'	1543	1466	18.73
12	A'	1538	1462	23.00
13	A'	1519	1444	2.23
14	A'	1466	1393	1.61
15	A'	1452	1380	0.19
16	A'	1445	1373	0.90
17	A'	1443	1371	2.57
18	A'	1338	1272	0.14
19	A'	1293	1229	0.01
20	A'	1211	1151	0.09
21	A'	1197	1137	0.59
22	A'	1129	1073	5.04
23	A'	1052	1000	1.36
24	A'	1015	964	0.62
25	A'	1012	962	2.50
26	A'	929	883	1.84
27	A'	737	700	0.13
28	A'	542	515	0.14
29	A'	518	492	0.97
30	A'	401	381	0.34
31	A'	272	259	0.44
32	A"	3150	2993	29.54
33	A"	3150	2993	1.66
34	A"	1521	1445	1.01
35	A"	1520	1444	16.22
36	A"	1058	1006	0.02
37	A"	1047	995	3.12
38	A"	844	802	0.01
39	A"	825	784	0.02
40	A"	817	777	0.98
41	A"	736	699	62.30
42	A"	476	452	0.00
43	A"	416	395	3.25
44	A"	405	385	2.11
45	A"	215	204	0.01
46	A"	192	182	5.07
47	A"	54i	51i	0.18
48	A"	61i	58i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33934.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 32247.5 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 MP2/6-311G*

A	B	C
0.11871	0.05855	0.03979

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.223	0.273	0.000
C2	0.000	0.954	0.000
C3	-1.230	0.271	0.000
C4	-1.217	-1.129	0.000
C5	-0.002	-1.828	0.000
C6	1.209	-1.134	0.000
C7	2.535	1.021	0.000
C8	-2.525	1.046	0.000
H9	-0.002	2.044	0.000
H10	-2.157	-1.680	0.000
H11	-0.004	-2.917	0.000
H12	2.151	-1.681	0.000
H13	3.130	0.768	0.882
H14	2.374	2.102	0.000
H15	3.130	0.768	-0.882
H16	-2.598	1.689	0.883
H17	-3.387	0.375	0.000
H18	-2.598	1.689	-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		1.3999	2.4530	2.8149	2.4324	1.4066	1.5100	3.8275	2.1539	3.9035	3.4175	2.1632	2.1588	2.1606	2.1588	4.1695	4.6117	4.1695
C2	1.3999		1.4064	2.4125	2.7819	2.4121	2.5357	2.5269	1.0907	3.4036	3.8701	3.4011	3.2575	2.6368	3.2575	2.8404	3.4363	2.8404
C3	2.4530	1.4064		1.4002	2.4320	2.8143	3.8385	1.5100	2.1567	2.1595	3.4149	3.9034	4.4759	4.0418	4.4759	2.1591	2.1602	2.1591
C4	2.8149	2.4125	1.4002		1.4022	2.4265	4.3248	2.5385	3.3982	1.0886	2.1602	3.4128	4.8250	4.8307	4.8250	3.2599	2.6404	3.2599
C5	2.4324	2.7819	2.4320	1.4022		1.3962	3.8152	3.8252	3.8726	2.1601	1.0882	2.1573	4.1631	4.5924	4.1631	4.4598	4.0394	4.4598
C6	1.4066	2.4121	2.8143	2.4265	1.3962		2.5300	4.3241	3.4008	3.4099	2.1566	1.0891	2.8437	3.4387	2.8437	4.8206	4.8377	4.8206
C7	1.5100	2.5357	3.8385	4.3248	3.8152	2.5300		5.0601	2.7354	5.4134	4.6854	2.7300	1.0942	1.0925	1.0942	5.2504	5.9572	5.2504
C8	3.8275	2.5269	1.5100	2.5385	3.8252	4.3241	5.0601		2.7133	2.7506	4.6970	5.4132	5.7306	5.0113	5.7306	1.0942	1.0926	1.0942
H9	2.1539	1.0907	2.1567	3.3982	3.8726	3.4008	2.7354	2.7133		4.3021	4.9608	4.3028	3.4954	2.3764	3.4954	2.7644	3.7743	2.7644
H10	3.9035	3.4036	2.1595	1.0886	2.1601	3.4099	5.4134	2.7506	4.3021		2.4829	4.3072	5.8926	5.9011	5.8926	3.5100	2.3948	3.5100
H11	3.4175	3.8701	3.4149	2.1602	1.0882	2.1566	4.6854	4.6970	4.9608	2.4829		2.4834	4.9174	5.5532	4.9174	5.3588	4.7203	5.3588
H12	2.1632	3.4011	3.9034	3.4128	2.1573	1.0891	2.7300	5.4132	4.3028	4.3072	2.4834		2.7821	3.7900	2.7821	5.8893	5.9072	5.8893
H13	2.1588	3.2575	4.4759	4.8250	4.1631	2.8437	1.0942	5.7306	3.4954	5.8926	4.9174	2.7821		1.7691	1.7650	5.8014	6.5886	6.0640
H14	2.1606	2.6368	4.0418	4.8307	4.5924	3.4387	1.0925	5.0113	2.3764	5.9011	5.5532	3.7900	1.7691		1.7691	5.0659	6.0141	5.0659
H15	2.1588	3.2575	4.4759	4.8250	4.1631	2.8437	1.0942	5.7306	3.4954	5.8926	4.9174	2.7821	1.7650	1.7691		6.0640	6.5886	5.8014
H16	4.1695	2.8404	2.1591	3.2599	4.4598	4.8206	5.2504	1.0942	2.7644	3.5100	5.3588	5.8893	5.8014	5.0659	6.0640		1.7688	1.7653
H17	4.6117	3.4363	2.1602	2.6404	4.0394	4.8377	5.9572	1.0926	3.7743	2.3948	4.7203	5.9072	6.5886	6.0141	6.5886	1.7688		1.7688
H18	4.1695	2.8404	2.1591	3.2599	4.4598	4.8206	5.2504	1.0942	2.7644	3.5100	5.3588	5.8893	6.0640	5.0659	5.8014	1.7653	1.7688

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	121.874	C1	C2	H9	119.199
C1	C6	C5	120.424	C1	C6	H12	119.625
C1	C7	H13	110.977	C1	C7	H14	111.226
C1	C7	H15	110.977	C2	C1	C6	118.510
C2	C1	C7	121.201	C2	C3	C4	118.537
C2	C3	C8	120.060	C3	C2	H9	118.926
C3	C4	C5	120.406	C3	C4	H10	119.855
C3	C8	H16	111.004	C3	C8	H17	111.187
C3	C8	H18	111.004	C4	C3	C8	121.404
C4	C5	C6	120.249	C4	C5	H11	119.789
C5	C4	H10	119.740	C5	C6	H12	119.951
C6	C1	C7	120.289	C6	C5	H11	119.962
H13	C7	H14	107.996	H13	C7	H15	107.516
H14	C7	H15	107.996	H16	C8	H17	107.976
H16	C8	H18	107.542	H17	C8	H18	107.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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