CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-309.996268
Energy at 298.15K
HF Energy	-308.869490
Nuclear repulsion energy	341.206684

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP2/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.211	0.270	0.000
C2	0.000	0.941	0.000
C3	-1.218	0.263	0.000
C4	-1.204	-1.121	0.000
C5	0.002	-1.810	0.000
C6	1.198	-1.124	0.000
C7	2.522	1.020	0.000
C8	-2.517	1.036	0.000
H9	-0.003	2.018	0.000
H10	-2.130	-1.668	0.000
H11	0.001	-2.886	0.000
H12	2.128	-1.666	0.000
H13	3.112	0.771	0.884
H14	2.364	2.093	0.000
H15	3.112	0.771	-0.884
H16	-2.588	1.675	0.882
H17	-3.372	0.371	0.000
H18	-2.588	1.675	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3840	2.4288	2.7865	2.4053	1.3940	1.5115	3.8052	2.1283	3.8623	3.3793	2.1424	2.1563	2.1573	2.1563	4.1454	4.5836	4.1454
C2	1.3840		1.3942	2.3877	2.7504	2.3871	2.5237	2.5185	1.0774	3.3680	3.8263	3.3650	3.2399	2.6301	3.2399	2.8315	3.4198	2.8315
C3	2.4288	1.3942		1.3840	2.4050	2.7858	3.8167	1.5115	2.1348	2.1351	3.3762	3.8623	4.4491	4.0230	4.4491	2.1564	2.1564	2.1564
C4	2.7865	2.3877	1.3840		1.3885	2.4017	4.2980	2.5258	3.3611	1.0758	2.1366	3.3759	4.7949	4.8022	4.7949	3.2425	2.6321	3.2425
C5	2.4053	2.7504	2.4050	1.3885		1.3785	3.7899	3.8006	3.8278	2.1372	1.0759	2.1307	4.1371	4.5618	4.1371	4.4306	4.0173	4.4306
C6	1.3940	2.3871	2.7858	2.4017	1.3785		2.5207	4.2972	3.3639	3.3725	2.1295	1.0765	2.8351	3.4217	2.8351	4.7904	4.8082	4.7904
C7	1.5115	2.5237	3.8167	4.2980	3.7899	2.5207		5.0391	2.7157	5.3737	4.6491	2.7155	1.0919	1.0837	1.0919	5.2276	5.9301	5.2276
C8	3.8052	2.5185	1.5115	2.5258	3.8006	4.2972	5.0391		2.6982	2.7317	4.6608	5.3736	5.7041	4.9940	5.7041	1.0914	1.0838	1.0914
H9	2.1283	1.0774	2.1348	3.3611	3.8278	3.3639	2.7157	2.6982		4.2556	4.9037	4.2563	3.4705	2.3689	3.4705	2.7530	3.7498	2.7530
H10	3.8623	3.3680	2.1351	1.0758	2.1372	3.3725	5.3737	2.7317	4.2556		2.4551	4.2584	5.8495	5.8605	5.8495	3.4872	2.3870	3.4872
H11	3.3793	3.8263	3.3762	2.1366	1.0759	2.1295	4.6491	4.6608	4.9037	2.4551		2.4514	4.8817	5.5107	4.8817	5.3181	4.6887	5.3181
H12	2.1424	3.3650	3.8623	3.3759	2.1307	1.0765	2.7155	5.3736	4.2563	4.2584	2.4514		2.7732	3.7663	2.7732	5.8467	5.8650	5.8467
H13	2.1563	3.2399	4.4491	4.7949	4.1371	2.8351	1.0919	5.7041	3.4705	5.8495	4.8817	2.7732		1.7574	1.7687	5.7719	6.5565	6.0362
H14	2.1573	2.6301	4.0230	4.8022	4.5618	3.4217	1.0837	4.9940	2.3689	5.8605	5.5107	3.7663	1.7574		1.7574	5.0481	5.9892	5.0481
H15	2.1563	3.2399	4.4491	4.7949	4.1371	2.8351	1.0919	5.7041	3.4705	5.8495	4.8817	2.7732	1.7687	1.7574		6.0362	6.5565	5.7719
H16	4.1454	2.8315	2.1564	3.2425	4.4306	4.7904	5.2276	1.0914	2.7530	3.4872	5.3181	5.8467	5.7719	5.0481	6.0362		1.7585	1.7648
H17	4.5836	3.4198	2.1564	2.6321	4.0173	4.8082	5.9301	1.0838	3.7498	2.3870	4.6887	5.8650	6.5565	5.9892	6.5565	1.7585		1.7585
H18	4.1454	2.8315	2.1564	3.2425	4.4306	4.7904	5.2276	1.0914	2.7530	3.4872	5.3181	5.8467	6.0362	5.0481	5.7719	1.7648	1.7585

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	121.910	C1	C2	H9	119.171
C1	C6	C5	120.348	C1	C6	H12	119.719
C1	C7	H13	110.814	C1	C7	H14	111.389
C1	C7	H15	110.814	C2	C1	C6	118.472
C2	C1	C7	121.231	C2	C3	C4	118.499
C2	C3	C8	120.107	C3	C2	H9	118.920
C3	C4	C5	120.323	C3	C4	H10	119.929
C3	C8	H16	110.849	C3	C8	H17	111.318
C3	C8	H18	110.849	C4	C3	C8	121.394
C4	C5	C6	120.448	C4	C5	H11	119.687
C5	C4	H10	119.748	C5	C6	H12	119.933
C6	C1	C7	120.297	C6	C5	H11	119.865
H13	C7	H14	107.754	H13	C7	H15	108.176
H14	C7	H15	107.754	H16	C8	H17	107.891
H16	C8	H18	107.901	H17	C8	H18	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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