CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-310.699178
Energy at 298.15K
HF Energy	-310.699178
Nuclear repulsion energy	339.124232

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3086	32.47
2	A'	3122	3068	35.86
3	A'	3113	3060	1.01
4	A'	3103	3050	30.92
5	A'	3072	3019	22.74
6	A'	3070	3018	19.21
7	A'	2982	2931	21.04
8	A'	2981	2930	68.55
9	A'	1617	1589	23.00
10	A'	1598	1571	3.85
11	A'	1496	1470	14.92
12	A'	1481	1456	18.24
13	A'	1465	1440	0.84
14	A'	1423	1399	0.15
15	A'	1389	1365	0.54
16	A'	1386	1362	0.75
17	A'	1351	1328	0.29
18	A'	1306	1283	0.29
19	A'	1248	1226	0.91
20	A'	1177	1157	1.34
21	A'	1160	1140	0.03
22	A'	1103	1084	4.83
23	A'	1018	1000	1.42
24	A'	993	976	0.27
25	A'	982	965	3.71
26	A'	904	889	3.26
27	A'	723	710	0.05
28	A'	532	523	0.09
29	A'	512	504	0.60
30	A'	399	392	0.36
31	A'	270	266	0.55
32	A"	3042	2990	26.85
33	A"	3042	2990	13.74
34	A"	1462	1437	0.05
35	A"	1462	1437	13.00
36	A"	1036	1019	0.01
37	A"	1035	1017	5.72
38	A"	946	929	0.05
39	A"	870	855	0.00
40	A"	863	848	3.22
41	A"	754	741	43.23
42	A"	683	671	12.30
43	A"	512	503	0.01
44	A"	427	420	5.46
45	A"	213	209	0.01
46	A"	189	186	4.51
47	A"	29i	28i	0.30
48	A"	47i	47i	0.18

Unscaled Zero Point Vibrational Energy (zpe) 33287.2 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 32714.6 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 B97D3/6-31+G**

A	B	C
0.11799	0.05816	0.03954

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.227	0.273	0.000
C2	0.000	0.955	0.000
C3	-1.233	0.272	0.000
C4	-1.219	-1.132	0.000
C5	-0.001	-1.832	0.000
C6	1.212	-1.136	0.000
C7	2.541	1.025	0.000
C8	-2.533	1.047	0.000
H9	-0.001	2.047	0.000
H10	-2.162	-1.682	0.000
H11	-0.003	-2.923	0.000
H12	2.156	-1.685	0.000
H13	3.143	0.772	0.885
H14	2.381	2.111	0.000
H15	3.143	0.772	-0.885
H16	-2.609	1.695	0.885
H17	-3.400	0.373	0.000
H18	-2.609	1.695	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4037	2.4604	2.8215	2.4378	1.4098	1.5136	3.8394	2.1573	3.9125	3.4247	2.1671	2.1683	2.1702	2.1683	4.1861	4.6285	4.1861
C2	1.4037		1.4095	2.4169	2.7866	2.4169	2.5419	2.5351	1.0926	3.4092	3.8772	3.4078	3.2703	2.6475	3.2703	2.8529	3.4494	2.8529
C3	2.4604	1.4095		1.4042	2.4378	2.8217	3.8485	1.5137	2.1614	2.1629	3.4229	3.9130	4.4926	4.0557	4.4926	2.1687	2.1694	2.1687
C4	2.8215	2.4169	1.4042		1.4043	2.4312	4.3351	2.5447	3.4051	1.0910	2.1640	3.4197	4.8412	4.8461	4.8412	3.2728	2.6504	3.2728
C5	2.4378	2.7866	2.4378	1.4043		1.3989	3.8248	3.8337	3.8792	2.1655	1.0906	2.1622	4.1775	4.6073	4.1775	4.4749	4.0515	4.4749
C6	1.4098	2.4169	2.8217	2.4312	1.3989		2.5375	4.3352	3.4067	3.4177	2.1605	1.0914	2.8554	3.4517	2.8554	4.8377	4.8531	4.8377
C7	1.5136	2.5419	3.8485	4.3351	3.8248	2.5375		5.0743	2.7391	5.4261	4.6968	2.7375	1.1000	1.0975	1.1000	5.2682	5.9767	5.2682
C8	3.8394	2.5351	1.5137	2.5447	3.8337	4.3352	5.0743		2.7234	2.7534	4.7070	5.4266	5.7514	5.0288	5.7514	1.1000	1.0974	1.1000
H9	2.1573	1.0926	2.1614	3.4051	3.8792	3.4067	2.7391	2.7234		4.3099	4.9698	4.3101	3.5058	2.3828	3.5058	2.7770	3.7893	2.7770
H10	3.9125	3.4092	2.1629	1.0910	2.1655	3.4177	5.4261	2.7534	4.3099		2.4898	4.3174	5.9113	5.9183	5.9113	3.5195	2.3993	3.5195
H11	3.4247	3.8772	3.4229	2.1640	1.0906	2.1605	4.6968	4.7070	4.9698	2.4898		2.4886	4.9328	5.5701	4.9328	5.3757	4.7331	5.3757
H12	2.1671	3.4078	3.9130	3.4197	2.1622	1.0914	2.7375	5.4266	4.3101	4.3174	2.4886		2.7918	3.8028	2.7918	5.9086	5.9248	5.9086
H13	2.1683	3.2703	4.4926	4.8412	4.1775	2.8554	1.1000	5.7514	3.5058	5.9113	4.9328	2.7918		1.7767	1.7702	5.8256	6.6146	6.0886
H14	2.1702	2.6475	4.0557	4.8461	4.6073	3.4517	1.0975	5.0288	2.3828	5.9183	5.5701	3.8028	1.7767		1.7767	5.0854	6.0371	5.0854
H15	2.1683	3.2703	4.4926	4.8412	4.1775	2.8554	1.1000	5.7514	3.5058	5.9113	4.9328	2.7918	1.7702	1.7767		6.0886	6.6146	5.8256
H16	4.1861	2.8529	2.1687	3.2728	4.4749	4.8377	5.2682	1.1000	2.7770	3.5195	5.3757	5.9086	5.8256	5.0854	6.0886		1.7767	1.7704
H17	4.6285	3.4494	2.1694	2.6504	4.0515	4.8531	5.9767	1.0974	3.7893	2.3993	4.7331	5.9248	6.6146	6.0371	6.6146	1.7767		1.7767
H18	4.1861	2.8529	2.1687	3.2728	4.4749	4.8377	5.2682	1.1000	2.7770	3.5195	5.3757	5.9086	6.0886	5.0854	5.8256	1.7704	1.7767

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	122.030	C1	C2	H9	119.055
C1	C6	C5	120.459	C1	C6	H12	119.542
C1	C7	H13	111.136	C1	C7	H14	111.466
C1	C7	H15	111.136	C2	C1	C6	118.374
C2	C1	C7	121.228	C2	C3	C4	118.378
C2	C3	C8	120.235	C3	C2	H9	118.914
C3	C4	C5	120.464	C3	C4	H10	119.674
C3	C8	H16	111.154	C3	C8	H17	111.420
C3	C8	H18	111.154	C4	C3	C8	121.386
C4	C5	C6	120.294	C4	C5	H11	119.777
C5	C4	H10	119.862	C5	C6	H12	119.999
C6	C1	C7	120.398	C6	C5	H11	119.929
H13	C7	H14	107.876	H13	C7	H15	107.164
H14	C7	H15	107.876	H16	C8	H17	107.872
H16	C8	H18	107.183	H17	C8	H18	107.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.480
2	C	-0.329
3	C	0.340
4	C	-0.511
5	C	-0.030
6	C	-0.133
7	C	-0.644
8	C	-0.659
9	H	0.119
10	H	0.125
11	H	0.130
12	H	0.127
13	H	0.168
14	H	0.155
15	H	0.168
16	H	0.168
17	H	0.155
18	H	0.168

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

	x	y	z	Total
	0.054	0.393	0.000	0.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.771	-0.141	0.000
y	-0.141	-45.978	0.000
z	0.000	0.000	-52.616

Traceless
	x	y	z
x	4.526	-0.141	0.000
y	-0.141	2.715	0.000
z	0.000	0.000	-7.241

Polar
3z²-r²	-14.482
x²-y²	1.208
xy	-0.141
xz	0.000
yz	0.000

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

	x	y	z
x	17.781	-0.122	0.000
y	-0.122	15.586	0.000
z	0.000	0.000	8.936

<r²> (average value of r²) Å²

<r²>	290.798
(<r²>)^1/2	17.053

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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