CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-310.799333
Energy at 298.15K	-310.809099
HF Energy	-310.799333
Nuclear repulsion energy	340.023980

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3066	0.00
2	A	3199	3047	0.00
3	A	3156	3006	0.00
4	A	3133	2985	31.51
5	A	3063	2918	1.32
6	A	1703	1622	0.05
7	A	1656	1578	0.00
8	A	1506	1435	15.65
9	A	1497	1426	0.00
10	A	1428	1360	0.18
11	A	1355	1290	0.00
12	A	1247	1188	0.19
13	A	1228	1169	0.02
14	A	1071	1020	7.98
15	A	1035	986	0.00
16	A	991	944	0.00
17	A	849	808	1.03
18	A	815	777	46.41
19	A	661	630	0.00
20	A	498	474	20.68
21	A	466	444	0.65
22	A	420	401	0.00
23	A	393	375	0.00
24	A	135	128	2.43
25	A	51	48	0.00
26	B	3215	3062	48.50
27	B	3198	3047	24.25
28	B	3156	3006	34.53
29	B	3133	2984	4.64
30	B	3062	2917	72.65
31	B	1576	1501	30.67
32	B	1512	1440	21.53
33	B	1506	1434	0.67
34	B	1458	1389	0.27
35	B	1428	1360	1.92
36	B	1342	1278	0.03
37	B	1254	1195	1.66
38	B	1158	1103	8.24
39	B	1066	1016	9.47
40	B	1046	996	1.39
41	B	1002	955	0.01
42	B	965	920	0.52
43	B	860	819	0.08
44	B	742	706	0.00
45	B	720	686	0.04
46	B	311	296	0.01
47	B	293	279	0.60
48	B	34	33	0.79

Unscaled Zero Point Vibrational Energy (zpe) 34403.4 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 32772.7 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 wB97X-D/cc-pVDZ

A	B	C
0.18030	0.04774	0.03829

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.213	0.732	-0.008
C2	-0.020	1.384	-0.008
C3	-1.213	0.664	-0.008
C4	-1.213	-0.732	-0.008
C5	0.020	-1.384	-0.008
C6	1.213	-0.664	-0.008
H7	-0.048	2.470	-0.012
H8	-2.161	1.195	-0.012
H9	0.048	-2.470	-0.012
H10	2.161	-1.195	-0.012
C11	2.508	1.510	0.016
C12	-2.508	-1.510	0.016
H13	2.832	1.703	1.045
H14	3.309	0.960	-0.487
H15	2.400	2.477	-0.484
H16	-2.832	-1.703	1.045
H17	-3.309	-0.960	-0.487
H18	-2.400	-2.477	-0.484

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	C11	C12	H13	H14	H15	H16	H17	H18
C1		1.3950	2.4275	2.8340	2.4288	1.3957	2.1469	3.4056	3.4072	2.1473	1.5110	4.3448	2.1614	2.1619	2.1632	4.8377	4.8523	4.8558
C2	1.3950		1.3935	2.4288	2.7675	2.3901	1.0864	2.1489	3.8538	3.3772	2.5318	3.8163	3.0573	3.3902	2.6978	4.3060	4.0668	4.5601
C3	2.4275	1.3935		1.3957	2.3901	2.7659	2.1495	1.0863	3.3775	3.8521	3.8167	2.5303	4.3076	4.5574	4.0705	3.0544	2.6940	3.3910
C4	2.8340	2.4288	1.3957		1.3950	2.4275	3.4072	2.1473	2.1469	3.4056	4.3448	1.5110	4.8377	4.8523	4.8558	2.1614	2.1619	2.1632
C5	2.4288	2.7675	2.3901	1.3950		1.3935	3.8538	3.3772	1.0864	2.1489	3.8163	2.5318	4.3060	4.0668	4.5601	3.0573	3.3902	2.6978
C6	1.3957	2.3901	2.7659	2.4275	1.3935		3.3775	3.8521	2.1495	1.0863	2.5303	3.8167	3.0544	2.6940	3.3910	4.3076	4.5574	4.0705
H7	2.1469	1.0864	2.1495	3.4072	3.8538	3.3775		2.4678	4.9401	4.2785	2.7303	4.6790	3.1622	3.7111	2.4923	5.1264	4.7565	5.4978
H8	3.4056	2.1489	1.0863	2.1473	3.3772	3.8521	2.4678		4.2785	4.9383	4.6798	2.7273	5.1290	5.4955	4.7607	3.1567	2.4874	3.7100
H9	3.4072	3.8538	3.3775	2.1469	1.0864	2.1495	4.9401	4.2785		2.4678	4.6790	2.7303	5.1264	4.7565	5.4978	3.1622	3.7111	2.4923
H10	2.1473	3.3772	3.8521	3.4056	2.1489	1.0863	4.2785	4.9383	2.4678		2.7273	4.6798	3.1567	2.4874	3.7100	5.1290	5.4955	4.7607
C11	1.5110	2.5318	3.8167	4.3448	3.8163	2.5303	2.7303	4.6798	4.6790	2.7273		5.8555	1.0956	1.0938	1.0940	6.3169	6.3401	6.3432
C12	4.3448	3.8163	2.5303	1.5110	2.5318	3.8167	4.6790	2.7273	2.7303	4.6798	5.8555		6.3169	6.3401	6.3432	1.0956	1.0938	1.0940
H13	2.1614	3.0573	4.3076	4.8377	4.3060	3.0544	3.1622	5.1290	5.1264	3.1567	1.0956	6.3169		1.7673	1.7670	6.6096	6.8668	6.8689
H14	2.1619	3.3902	4.5574	4.8523	4.0668	2.6940	3.7111	5.4955	4.7565	2.4874	1.0938	6.3401	1.7673		1.7690	6.8668	6.8912	6.6638
H15	2.1632	2.6978	4.0705	4.8558	4.5601	3.3910	2.4923	4.7607	5.4978	3.7100	1.0940	6.3432	1.7670	1.7690		6.8689	6.6638	6.8979
H16	4.8377	4.3060	3.0544	2.1614	3.0573	4.3076	5.1264	3.1567	3.1622	5.1290	6.3169	1.0956	6.6096	6.8668	6.8689		1.7673	1.7670
H17	4.8523	4.0668	2.6940	2.1619	3.3902	4.5574	4.7565	2.4874	3.7111	5.4955	6.3401	1.0938	6.8668	6.8912	6.6638	1.7673		1.7690
H18	4.8558	4.5601	3.3910	2.1632	2.6978	4.0705	5.4978	3.7100	2.4923	4.7607	6.3432	1.0940	6.8689	6.6638	6.8979	1.7670	1.7690

picture of paraxylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.047	C1	C2	H7	119.292
C1	C6	C5	121.106	C1	C6	H10	119.284
C1	C11	H13	111.036	C1	C11	H14	111.186
C1	C11	H15	111.280	C2	C1	C6	117.847
C2	C1	C11	121.156	C2	C3	C4	121.106
C2	C3	H8	119.610	C3	C2	H7	119.660
C3	C4	C5	117.847	C3	C4	C12	120.988
C4	C3	H8	119.284	C4	C5	C6	121.047
C4	C5	H9	119.292	C4	C12	H16	111.036
C4	C12	H17	111.186	C4	C12	H18	111.280
C5	C4	C12	121.156	C5	C6	H10	119.610
C6	C1	C11	120.988	C6	C5	H9	119.660
H13	C11	H14	107.644	H13	C11	H15	107.609
H14	C11	H15	107.916	H16	C12	H17	107.644
H16	C12	H18	107.609	H17	C12	H18	107.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.286
2	C	-0.227
3	C	-0.222
4	C	0.286
5	C	-0.227
6	C	-0.222
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	C	-0.623
12	C	-0.623
13	H	0.176
14	H	0.162
15	H	0.161
16	H	0.176
17	H	0.162
18	H	0.161

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

	x	y	z	Total
	0.000	0.000	0.096	0.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.328	0.004	0.000
y	0.004	-43.797	0.000
z	0.000	0.000	-52.523

Traceless
	x	y	z
x	2.832	0.004	0.000
y	0.004	5.129	0.000
z	0.000	0.000	-7.960

Polar
3z²-r²	-15.921
x²-y²	-1.531
xy	0.004
xz	0.000
yz	0.000

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

	x	y	z
x	14.038	0.003	0.000
y	0.003	17.553	0.000
z	0.000	0.000	8.688

<r²> (average value of r²) Å²

<r²>	299.285
(<r²>)^1/2	17.300

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)

using model chemistry: wB97X-D/cc-pVDZ

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 (paraxylene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)