CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-308.828544
Energy at 298.15K
HF Energy	-308.828544
Nuclear repulsion energy	341.061356

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3115	13.86
2	A'	3214	3096	14.93
3	A'	3205	3088	0.87
4	A'	3198	3080	11.78
5	A'	3155	3039	12.19
6	A'	3155	3039	9.66
7	A'	3067	2955	10.13
8	A'	3067	2955	27.23
9	A'	1663	1602	14.81
10	A'	1647	1586	4.03
11	A'	1564	1506	19.78
12	A'	1559	1502	24.49
13	A'	1539	1482	1.78
14	A'	1483	1429	0.18
15	A'	1458	1404	5.47
16	A'	1456	1403	10.62
17	A'	1382	1331	0.09
18	A'	1353	1303	0.36
19	A'	1295	1248	0.07
20	A'	1241	1195	0.82
21	A'	1202	1158	0.13
22	A'	1149	1107	5.77
23	A'	1070	1031	1.93
24	A'	1046	1008	0.23
25	A'	1032	994	2.98
26	A'	933	899	1.73
27	A'	755	727	0.12
28	A'	557	536	0.09
29	A'	540	520	0.71
30	A'	408	393	0.50
31	A'	277	267	0.69
32	A"	3129	3014	20.58
33	A"	3129	3014	5.33
34	A"	1553	1496	0.07
35	A"	1552	1495	17.80
36	A"	1103	1063	20.97
37	A"	1100	1059	0.28
38	A"	1022	985	0.01
39	A"	932	898	0.00
40	A"	917	883	1.70
41	A"	803	774	37.26
42	A"	735	708	21.67
43	A"	530	511	0.01
44	A"	450	433	7.10
45	A"	227	219	0.02
46	A"	198	191	6.00
47	A"	21i	20i	0.30
48	A"	42i	41i	0.26

Unscaled Zero Point Vibrational Energy (zpe) 34609.4 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 33339.3 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 HSEh1PBE/3-21G

A	B	C
0.11935	0.05885	0.04001

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.216	0.271	0.000
C2	0.000	0.952	0.000
C3	-1.222	0.268	0.000
C4	-1.210	-1.126	0.000
C5	-0.001	-1.821	0.000
C6	1.205	-1.129	0.000
C7	2.528	1.021	0.000
C8	-2.521	1.040	0.000
H9	-0.000	2.038	0.000
H10	-2.150	-1.670	0.000
H11	-0.002	-2.905	0.000
H12	2.145	-1.672	0.000
H13	3.121	0.766	0.886
H14	2.362	2.102	0.000
H15	3.121	0.766	-0.886
H16	-2.593	1.681	0.887
H17	-3.379	0.360	0.000
H18	-2.593	1.681	-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		1.3938	2.4381	2.8001	2.4199	1.4005	1.5112	3.8160	2.1456	3.8851	3.4019	2.1537	2.1588	2.1598	2.1588	4.1577	4.5961	4.1577
C2	1.3938		1.3999	2.4046	2.7723	2.4047	2.5294	2.5230	1.0868	3.3899	3.8569	3.3889	3.2502	2.6270	3.2502	2.8360	3.4304	2.8360
C3	2.4381	1.3999		1.3945	2.4198	2.8003	3.8250	1.5112	2.1507	2.1486	3.3999	3.8858	4.4606	4.0254	4.4606	2.1591	2.1591	2.1591
C4	2.8001	2.4046	1.3945		1.3950	2.4150	4.3113	2.5315	3.3880	1.0851	2.1506	3.3992	4.8094	4.8146	4.8094	3.2521	2.6289	3.2521
C5	2.4199	2.7723	2.4198	1.3950		1.3894	3.8039	3.8125	3.8591	2.1541	1.0846	2.1504	4.1502	4.5791	4.1502	4.4461	4.0210	4.4461
C6	1.4005	2.4047	2.8003	2.4150	1.3894		2.5250	4.3114	3.3893	3.3973	2.1470	1.0854	2.8378	3.4324	2.8378	4.8071	4.8196	4.8071
C7	1.5112	2.5294	3.8250	4.3113	3.8039	2.5250		5.0500	2.7258	5.3963	4.6709	2.7202	1.0965	1.0942	1.0965	5.2397	5.9443	5.2397
C8	3.8160	2.5230	1.5112	2.5315	3.8125	4.3114	5.0500		2.7119	2.7345	4.6805	5.3969	5.7187	4.9974	5.7187	1.0965	1.0941	1.0965
H9	2.1456	1.0868	2.1507	3.3880	3.8591	3.3893	2.7258	2.7119		4.2859	4.9436	4.2860	3.4856	2.3628	3.4856	2.7637	3.7727	2.7637
H10	3.8851	3.3899	2.1486	1.0851	2.1541	3.3973	5.3963	2.7345	4.2859		2.4773	4.2941	5.8737	5.8801	5.8737	3.4939	2.3729	3.4939
H11	3.4019	3.8569	3.3999	2.1506	1.0846	2.1470	4.6709	4.6805	4.9436	2.4773		2.4757	4.9012	5.5372	4.9012	5.3414	4.6972	5.3414
H12	2.1537	3.3889	3.8858	3.3992	2.1504	1.0854	2.7202	5.3969	4.2860	4.2941	2.4757		2.7723	3.7806	2.7723	5.8717	5.8856	5.8717
H13	2.1588	3.2502	4.4606	4.8094	4.1502	2.8378	1.0965	5.7187	3.4856	5.8737	4.9012	2.7723		1.7742	1.7729	5.7875	6.5732	6.0530
H14	2.1598	2.6270	4.0254	4.8146	4.5791	3.4324	1.0942	4.9974	2.3628	5.8801	5.5372	3.7806	1.7742		1.7742	5.0513	5.9992	5.0513
H15	2.1588	3.2502	4.4606	4.8094	4.1502	2.8378	1.0965	5.7187	3.4856	5.8737	4.9012	2.7723	1.7729	1.7742		6.0530	6.5732	5.7875
H16	4.1577	2.8360	2.1591	3.2521	4.4461	4.8071	5.2397	1.0965	2.7637	3.4939	5.3414	5.8717	5.7875	5.0513	6.0530		1.7741	1.7730
H17	4.5961	3.4304	2.1591	2.6289	4.0210	4.8196	5.9443	1.0941	3.7727	2.3729	4.6972	5.8856	6.5732	5.9992	6.5732	1.7741		1.7741
H18	4.1577	2.8360	2.1591	3.2521	4.4461	4.8071	5.2397	1.0965	2.7637	3.4939	5.3414	5.8717	6.0530	5.0513	5.7875	1.7730	1.7741

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	121.551	C1	C2	H9	119.246
C1	C6	C5	120.308	C1	C6	H12	119.531
C1	C7	H13	110.756	C1	C7	H14	110.974
C1	C7	H15	110.756	C2	C1	C6	118.757
C2	C1	C7	121.025	C2	C3	C4	118.745
C2	C3	C8	120.104	C3	C2	H9	119.203
C3	C4	C5	120.334	C3	C4	H10	119.593
C3	C8	H16	110.780	C3	C8	H17	110.923
C3	C8	H18	110.780	C4	C3	C8	121.151
C4	C5	C6	120.304	C4	C5	H11	119.779
C5	C4	H10	120.072	C5	C6	H12	120.161
C6	C1	C7	120.218	C6	C5	H11	119.917
H13	C7	H14	108.175	H13	C7	H15	107.890
H14	C7	H15	108.175	H16	C8	H17	108.169
H16	C8	H18	107.906	H17	C8	H18	108.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

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