CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-310.907027
Energy at 298.15K
HF Energy	-310.907027
Nuclear repulsion energy	341.006769

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3076	22.34
2	A'	3169	3058	24.30
3	A'	3160	3050	0.74
4	A'	3152	3042	20.24
5	A'	3113	3004	19.03
6	A'	3113	3004	11.85
7	A'	3029	2923	15.68
8	A'	3029	2923	43.52
9	A'	1649	1592	18.02
10	A'	1630	1573	4.79
11	A'	1526	1472	16.25
12	A'	1507	1455	16.41
13	A'	1490	1438	0.44
14	A'	1450	1400	0.27
15	A'	1414	1365	0.04
16	A'	1412	1362	0.01
17	A'	1346	1298	0.10
18	A'	1326	1279	0.63
19	A'	1272	1227	0.37
20	A'	1198	1156	1.08
21	A'	1182	1141	0.04
22	A'	1123	1084	3.25
23	A'	1037	1000	1.73
24	A'	1011	976	0.36
25	A'	999	964	4.14
26	A'	919	886	2.20
27	A'	735	709	0.03
28	A'	541	522	0.10
29	A'	520	502	0.87
30	A'	401	387	0.28
31	A'	272	262	0.36
32	A"	3081	2973	24.80
33	A"	3081	2973	11.67
34	A"	1486	1434	0.89
35	A"	1485	1433	7.64
36	A"	1064	1027	6.73
37	A"	1061	1024	0.01
38	A"	961	928	0.13
39	A"	901	870	0.44
40	A"	899	868	0.70
41	A"	794	767	24.86
42	A"	716	691	6.03
43	A"	532	514	0.01
44	A"	444	428	2.65
45	A"	225	217	0.01
46	A"	200	193	2.60
47	A"	34	33	0.16
48	A"	28i	27i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33923.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 32736.0 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 B3LYP/6-31G(2df,p)

A	B	C
0.11944	0.05874	0.03996

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.219	0.272	0.000
C2	0.000	0.946	0.000
C3	-1.225	0.268	0.000
C4	-1.209	-1.126	0.000
C5	0.001	-1.820	0.000
C6	1.205	-1.129	0.000
C7	2.528	1.024	0.000
C8	-2.524	1.037	0.000
H9	-0.000	2.034	0.000
H10	-2.147	-1.674	0.000
H11	-0.001	-2.906	0.000
H12	2.144	-1.675	0.000
H13	3.131	0.776	0.880
H14	2.367	2.106	0.000
H15	3.131	0.776	-0.880
H16	-2.605	1.685	0.880
H17	-3.385	0.364	0.000
H18	-2.605	1.685	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3936	2.4439	2.8019	2.4207	1.4005	1.5097	3.8205	2.1434	3.8878	3.4032	2.1547	2.1647	2.1636	2.1647	4.1710	4.6055	4.1710
C2	1.3936		1.4002	2.3996	2.7666	2.3998	2.5291	2.5254	1.0876	3.3874	3.8520	3.3863	3.2574	2.6356	3.2574	2.8472	3.4351	2.8472
C3	2.4439	1.4002		1.3940	2.4208	2.8024	3.8281	1.5097	2.1491	2.1492	3.4012	3.8886	4.4732	4.0347	4.4732	2.1652	2.1628	2.1652
C4	2.8019	2.3996	1.3940		1.3946	2.4139	4.3116	2.5313	3.3835	1.0859	2.1510	3.3977	4.8201	4.8201	4.8201	3.2595	2.6375	3.2595
C5	2.4207	2.7666	2.4208	1.3946		1.3885	3.8049	3.8124	3.8541	2.1526	1.0855	2.1484	4.1612	4.5838	4.1612	4.4550	4.0292	4.4550
C6	1.4005	2.3998	2.8024	2.4139	1.3885		2.5272	4.3120	3.3848	3.3958	2.1470	1.0863	2.8487	3.4369	2.8487	4.8173	4.8268	4.8173
C7	1.5097	2.5291	3.8281	4.3116	3.8049	2.5272		5.0517	2.7226	5.3975	4.6730	2.7260	1.0960	1.0932	1.0960	5.2497	5.9499	5.2497
C8	3.8205	2.5254	1.5097	2.5313	3.8124	4.3120	5.0517		2.7132	2.7365	4.6807	5.3982	5.7293	5.0063	5.7293	1.0960	1.0932	1.0960
H9	2.1434	1.0876	2.1491	3.3835	3.8541	3.3848	2.7226	2.7132		4.2841	4.9396	4.2841	3.4882	2.3687	3.4882	2.7716	3.7744	2.7716
H10	3.8878	3.3874	2.1492	1.0859	2.1526	3.3958	5.3975	2.7365	4.2841		2.4748	4.2911	5.8853	5.8872	5.8853	3.5017	2.3843	3.5017
H11	3.4032	3.8520	3.4012	2.1510	1.0855	2.1470	4.6730	4.6807	4.9396	2.4748		2.4728	4.9130	5.5423	4.9130	5.3504	4.7059	5.3504
H12	2.1547	3.3863	3.8886	3.3977	2.1484	1.0863	2.7260	5.3982	4.2841	4.2911	2.4728		2.7847	3.7868	2.7847	5.8833	5.8932	5.8833
H13	2.1647	3.2574	4.4732	4.8201	4.1612	2.8487	1.0960	5.7293	3.4882	5.8853	4.9130	2.7847		1.7686	1.7609	5.8081	6.5889	6.0692
H14	2.1636	2.6356	4.0347	4.8201	4.5838	3.4369	1.0932	5.0063	2.3687	5.8872	5.5423	3.7868	1.7686		1.7686	5.0671	6.0103	5.0671
H15	2.1647	3.2574	4.4732	4.8201	4.1612	2.8487	1.0960	5.7293	3.4882	5.8853	4.9130	2.7847	1.7609	1.7686		6.0692	6.5889	5.8081
H16	4.1710	2.8472	2.1652	3.2595	4.4550	4.8173	5.2497	1.0960	2.7716	3.5017	5.3504	5.8833	5.8081	5.0671	6.0692		1.7686	1.7610
H17	4.6055	3.4351	2.1628	2.6375	4.0292	4.8268	5.9499	1.0932	3.7744	2.3843	4.7059	5.8932	6.5889	6.0103	6.5889	1.7686		1.7686
H18	4.1710	2.8472	2.1652	3.2595	4.4550	4.8173	5.2497	1.0960	2.7716	3.5017	5.3504	5.8833	6.0692	5.0671	5.8081	1.7610	1.7686

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	122.035	C1	C2	H9	118.994
C1	C6	C5	120.443	C1	C6	H12	119.568
C1	C7	H13	111.367	C1	C7	H14	111.449
C1	C7	H15	111.367	C2	C1	C6	118.379
C2	C1	C7	121.124	C2	C3	C4	118.356
C2	C3	C8	120.374	C3	C2	H9	118.971
C3	C4	C5	120.479	C3	C4	H10	119.628
C3	C8	H16	111.402	C3	C8	H17	111.378
C3	C8	H18	111.402	C4	C3	C8	121.270
C4	C5	C6	120.309	C4	C5	H11	119.775
C5	C4	H10	119.893	C5	C6	H12	119.989
C6	C1	C7	120.497	C6	C5	H11	119.917
H13	C7	H14	107.774	H13	C7	H15	106.893
H14	C7	H15	107.774	H16	C8	H17	107.771
H16	C8	H18	106.903	H17	C8	H18	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

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