CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-310.777500
Energy at 298.15K
HF Energy	-310.777500
Nuclear repulsion energy	340.394973

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3086	26.39
2	A'	3114	3069	29.69
3	A'	3105	3061	0.89
4	A'	3096	3052	25.65
5	A'	3062	3018	21.40
6	A'	3061	3017	17.88
7	A'	2978	2935	20.14
8	A'	2977	2934	54.78
9	A'	1610	1587	22.34
10	A'	1592	1569	4.59
11	A'	1496	1475	16.59
12	A'	1481	1460	18.09
13	A'	1465	1444	0.54
14	A'	1422	1402	0.12
15	A'	1388	1368	0.80
16	A'	1385	1366	1.22
17	A'	1337	1317	0.23
18	A'	1308	1289	0.39
19	A'	1247	1229	0.72
20	A'	1179	1162	1.28
21	A'	1158	1142	0.06
22	A'	1103	1088	4.62
23	A'	1019	1005	1.38
24	A'	1000	985	0.38
25	A'	982	968	4.06
26	A'	905	892	3.22
27	A'	726	716	0.05
28	A'	535	528	0.08
29	A'	516	509	0.66
30	A'	402	396	0.38
31	A'	272	268	0.53
32	A"	3031	2987	23.62
33	A"	3030	2987	16.41
34	A"	1461	1439	0.01
35	A"	1460	1439	12.83
36	A"	1036	1021	0.47
37	A"	1034	1019	4.35
38	A"	917	904	0.30
39	A"	859	846	1.99
40	A"	856	844	0.55
41	A"	752	741	39.21
42	A"	673	663	9.77
43	A"	505	497	0.02
44	A"	421	415	4.76
45	A"	212	209	0.02
46	A"	188	186	4.14
47	A"	35i	35i	0.24
48	A"	51i	51i	0.15

Unscaled Zero Point Vibrational Energy (zpe) 33201.0 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 32722.9 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 B97D3/TZVP

A	B	C
0.11893	0.05859	0.03984

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.222	0.272	0.000
C2	0.000	0.950	0.000
C3	-1.228	0.270	0.000
C4	-1.213	-1.128	0.000
C5	-0.001	-1.824	0.000
C6	1.207	-1.132	0.000
C7	2.532	1.023	0.000
C8	-2.526	1.041	0.000
H9	-0.000	2.040	0.000
H10	-2.153	-1.676	0.000
H11	-0.002	-2.912	0.000
H12	2.148	-1.679	0.000
H13	3.132	0.771	0.883
H14	2.370	2.106	0.000
H15	3.132	0.771	-0.883
H16	-2.602	1.688	0.883
H17	-3.388	0.367	0.000
H18	-2.602	1.688	-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		1.3975	2.4497	2.8091	2.4270	1.4039	1.5097	3.8256	2.1493	3.8974	3.4117	2.1598	2.1627	2.1637	2.1627	4.1720	4.6115	4.1720
C2	1.3975		1.4036	2.4064	2.7743	2.4065	2.5327	2.5272	1.0899	3.3963	3.8623	3.3952	3.2592	2.6373	3.2592	2.8449	3.4381	2.8449
C3	2.4497	1.4036		1.3980	2.4269	2.8094	3.8340	1.5097	2.1540	2.1551	3.4097	3.8980	4.4765	4.0396	4.4765	2.1630	2.1630	2.1630
C4	2.8091	2.4064	1.3980		1.3980	2.4204	4.3188	2.5352	3.3923	1.0883	2.1561	3.4063	4.8238	4.8272	4.8238	3.2615	2.6398	3.2615
C5	2.4270	2.7743	2.4269	1.3980		1.3924	3.8107	3.8188	3.8642	2.1576	1.0880	2.1540	4.1630	4.5901	4.1630	4.4586	4.0348	4.4586
C6	1.4039	2.4065	2.8094	2.4204	1.3924		2.5294	4.3190	3.3938	3.4043	2.1525	1.0887	2.8471	3.4403	2.8471	4.8205	4.8340	4.8205
C7	1.5097	2.5327	3.8340	4.3188	3.8107	2.5294		5.0572	2.7285	5.4071	4.6807	2.7293	1.0973	1.0946	1.0973	5.2510	5.9562	5.2510
C8	3.8256	2.5272	1.5097	2.5352	3.8188	4.3190	5.0572		2.7155	2.7427	4.6897	5.4077	5.7325	5.0105	5.7325	1.0973	1.0946	1.0973
H9	2.1493	1.0899	2.1540	3.3923	3.8642	3.3938	2.7285	2.7155		4.2949	4.9521	4.2951	3.4933	2.3718	3.4933	2.7697	3.7783	2.7697
H10	3.8974	3.3963	2.1551	1.0883	2.1576	3.4043	5.4071	2.7427	4.2949		2.4806	4.3016	5.8912	5.8966	5.8912	3.5069	2.3881	3.5069
H11	3.4117	3.8623	3.4097	2.1561	1.0880	2.1525	4.6807	4.6897	4.9521	2.4806		2.4792	4.9165	5.5509	4.9165	5.3568	4.7139	5.3568
H12	2.1598	3.3952	3.8980	3.4063	2.1540	1.0887	2.7293	5.4077	4.2951	4.3016	2.4792		2.7840	3.7915	2.7840	5.8888	5.9028	5.8888
H13	2.1627	3.2592	4.4765	4.8238	4.1630	2.8471	1.0973	5.7325	3.4933	5.8912	4.9165	2.7840		1.7725	1.7661	5.8068	6.5925	6.0694
H14	2.1637	2.6373	4.0396	4.8272	4.5901	3.4403	1.0946	5.0105	2.3718	5.8966	5.5509	3.7915	1.7725		1.7725	5.0674	6.0156	5.0674
H15	2.1627	3.2592	4.4765	4.8238	4.1630	2.8471	1.0973	5.7325	3.4933	5.8912	4.9165	2.7840	1.7661	1.7725		6.0694	6.5925	5.8068
H16	4.1720	2.8449	2.1630	3.2615	4.4586	4.8205	5.2510	1.0973	2.7697	3.5069	5.3568	5.8888	5.8068	5.0674	6.0694		1.7725	1.7663
H17	4.6115	3.4381	2.1630	2.6398	4.0348	4.8340	5.9562	1.0946	3.7783	2.3881	4.7139	5.9028	6.5925	6.0156	6.5925	1.7725		1.7725
H18	4.1720	2.8449	2.1630	3.2615	4.4586	4.8205	5.2510	1.0973	2.7697	3.5069	5.3568	5.8888	6.0694	5.0674	5.8068	1.7663	1.7725

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	121.987	C1	C2	H9	119.043
C1	C6	C5	120.432	C1	C6	H12	119.574
C1	C7	H13	111.125	C1	C7	H14	111.372
C1	C7	H15	111.125	C2	C1	C6	118.413
C2	C1	C7	121.143	C2	C3	C4	118.399
C2	C3	C8	120.289	C3	C2	H9	118.970
C3	C4	C5	120.457	C3	C4	H10	119.654
C3	C8	H16	111.151	C3	C8	H17	111.311
C3	C8	H18	111.151	C4	C3	C8	121.312
C4	C5	C6	120.312	C4	C5	H11	119.775
C5	C4	H10	119.889	C5	C6	H12	119.993
C6	C1	C7	120.444	C6	C5	H11	119.913
H13	C7	H14	107.931	H13	C7	H15	107.176
H14	C7	H15	107.931	H16	C8	H17	107.930
H16	C8	H18	107.189	H17	C8	H18	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.195
2	C	-0.200
3	C	0.169
4	C	-0.147
5	C	-0.035
6	C	-0.164
7	C	-0.422
8	C	-0.420
9	H	0.069
10	H	0.072
11	H	0.074
12	H	0.073
13	H	0.124
14	H	0.119
15	H	0.124
16	H	0.123
17	H	0.120
18	H	0.123

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.053	0.366	0.000	0.370
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.693	-0.124	0.000
y	-0.124	-45.768	0.000
z	0.000	0.000	-52.219

Traceless
	x	y	z
x	4.301	-0.124	0.000
y	-0.124	2.688	0.000
z	0.000	0.000	-6.988

Polar
3z²-r²	-13.977
x²-y²	1.075
xy	-0.124
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	17.487	-0.143	0.000
y	-0.143	15.250	0.000
z	0.000	0.000	8.542

<r²> (average value of r²) Å²

<r²>	288.734
(<r²>)^1/2	16.992

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

using model chemistry: B97D3/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: B97D3/TZVP

States and conformations

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