CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-310.712934
Energy at 298.15K	-310.722349
HF Energy	-310.712934
Nuclear repulsion energy	336.919517

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3076	0.03
2	A	3081	3056	0.00
3	A	3037	3012	0.00
4	A	3009	2984	43.63
5	A	2956	2932	7.43
6	A	1612	1599	0.00
7	A	1571	1558	0.00
8	A	1481	1469	8.65
9	A	1479	1467	0.00
10	A	1404	1392	0.02
11	A	1317	1306	0.00
12	A	1192	1182	0.08
13	A	1189	1179	0.03
14	A	1048	1039	8.52
15	A	1009	1001	0.00
16	A	917	910	0.00
17	A	814	807	0.54
18	A	785	779	22.43
19	A	643	638	0.00
20	A	487	483	8.62
21	A	450	446	0.13
22	A	406	402	0.00
23	A	375	372	0.00
24	A	133	132	1.40
25	A	40	40	0.00
26	B	3097	3072	69.10
27	B	3081	3056	31.66
28	B	3037	3012	38.71
29	B	3008	2984	9.15
30	B	2956	2932	71.42
31	B	1518	1505	20.53
32	B	1492	1480	13.18
33	B	1481	1469	0.16
34	B	1411	1400	0.33
35	B	1403	1391	0.70
36	B	1320	1309	0.20
37	B	1207	1197	5.07
38	B	1124	1115	5.07
39	B	1042	1033	12.49
40	B	1012	1004	0.59
41	B	972	964	0.15
42	B	921	914	0.51
43	B	826	819	0.05
44	B	710	705	0.02
45	B	695	689	0.03
46	B	300	297	0.01
47	B	279	276	0.45
48	B	21	21	0.55

Unscaled Zero Point Vibrational Energy (zpe) 33221.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 32952.3 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 BLYP/6-31G*

A	B	C
0.17709	0.04685	0.03758

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.433	-0.007
C2	-1.207	0.704	-0.008
C3	-1.207	-0.703	-0.008
C4	-0.000	-1.433	-0.007
C5	1.207	-0.704	-0.008
C6	1.207	0.703	-0.008
H7	-2.159	1.246	-0.013
H8	-2.160	-1.244	-0.013
H9	2.159	-1.246	-0.013
H10	2.160	1.244	-0.013
C11	0.003	2.959	0.015
C12	-0.003	-2.959	0.015
H13	0.005	3.350	1.048
H14	0.895	3.367	-0.490
H15	-0.886	3.372	-0.488
H16	-0.005	-3.350	1.048
H17	-0.895	-3.367	-0.490
H18	0.886	-3.372	-0.488

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	C11	C12	H13	H14	H15	H16	H17	H18
C1		1.4102	2.4531	2.8658	2.4544	1.4109	2.1675	3.4393	3.4408	2.1679	1.5259	4.3916	2.1878	2.1846	2.1860	4.8975	4.9060	4.9099
C2	1.4102		1.4067	2.4544	2.7952	2.4145	1.0955	2.1682	3.8906	3.4099	2.5591	3.8556	3.0957	3.4262	2.7301	4.3581	4.1110	4.6077
C3	2.4531	1.4067		1.4109	2.4145	2.7936	2.1688	1.0954	3.4102	3.8890	3.8562	2.5573	4.3595	4.6052	4.1156	3.0931	2.7253	3.4265
C4	2.8658	2.4544	1.4109		1.4102	2.4531	3.4408	2.1679	2.1675	3.4393	4.3916	1.5259	4.8975	4.9060	4.9099	2.1878	2.1846	2.1860
C5	2.4544	2.7952	2.4145	1.4102		1.4067	3.8906	3.4099	1.0955	2.1682	3.8556	2.5591	4.3581	4.1110	4.6077	3.0957	3.4262	2.7301
C6	1.4109	2.4145	2.7936	2.4531	1.4067		3.4102	3.8890	2.1688	1.0954	2.5573	3.8562	3.0931	2.7253	3.4265	4.3595	4.6052	4.1156
H7	2.1675	1.0955	2.1688	3.4408	3.8906	3.4102		2.4898	4.9861	4.3190	2.7588	4.7253	3.1994	3.7483	2.5234	5.1854	4.8066	5.5525
H8	3.4393	2.1682	1.0954	2.1679	3.4099	3.8890	2.4898		4.3190	4.9843	4.7264	2.7552	5.1877	5.5507	4.8119	3.1943	2.5168	3.7462
H9	3.4408	3.8906	3.4102	2.1675	1.0955	2.1688	4.9861	4.3190		2.4898	4.7253	2.7588	5.1854	4.8066	5.5525	3.1994	3.7483	2.5234
H10	2.1679	3.4099	3.8890	3.4393	2.1682	1.0954	4.3190	4.9843	2.4898		2.7552	4.7264	3.1943	2.5168	3.7462	5.1877	5.5507	4.8119
C11	1.5259	2.5591	3.8562	4.3916	3.8556	2.5573	2.7588	4.7264	4.7253	2.7552		5.9172	1.1049	1.1023	1.1025	6.3925	6.4085	6.4119
C12	4.3916	3.8556	2.5573	1.5259	2.5591	3.8562	4.7253	2.7552	2.7588	4.7264	5.9172		6.3925	6.4085	6.4119	1.1049	1.1023	1.1025
H13	2.1878	3.0957	4.3595	4.8975	4.3581	3.0931	3.1994	5.1877	5.1854	3.1943	1.1049	6.3925		1.7766	1.7763	6.6995	6.9486	6.9514
H14	2.1846	3.4262	4.6052	4.9060	4.1110	2.7253	3.7483	5.5507	4.8066	2.5168	1.1023	6.4085	1.7766		1.7808	6.9486	6.9667	6.7388
H15	2.1860	2.7301	4.1156	4.9099	4.6077	3.4265	2.5234	4.8119	5.5525	3.7462	1.1025	6.4119	1.7763	1.7808		6.9514	6.7388	6.9735
H16	4.8975	4.3581	3.0931	2.1878	3.0957	4.3595	5.1854	3.1943	3.1994	5.1877	6.3925	1.1049	6.6995	6.9486	6.9514		1.7766	1.7763
H17	4.9060	4.1110	2.7253	2.1846	3.4262	4.6052	4.8066	2.5168	3.7483	5.5507	6.4085	1.1023	6.9486	6.9667	6.7388	1.7766		1.7808
H18	4.9099	4.6077	3.4265	2.1860	2.7301	4.1156	5.5525	3.7462	2.5234	4.8119	6.4119	1.1025	6.9514	6.7388	6.9735	1.7763	1.7808

picture of paraxylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.117	C1	C2	H7	119.231
C1	C6	C5	121.173	C1	C6	H10	119.220
C1	C11	H13	111.531	C1	C11	H14	111.434
C1	C11	H15	111.533	C2	C1	C6	117.710
C2	C1	C11	121.238	C2	C3	C4	121.173
C2	C3	H8	119.606	C3	C2	H7	119.652
C3	C4	C5	117.710	C3	C4	C12	121.046
C4	C3	H8	119.220	C4	C5	C6	121.117
C4	C5	H9	119.231	C4	C12	H16	111.531
C4	C12	H17	111.434	C4	C12	H18	111.533
C5	C4	C12	121.238	C5	C6	H10	119.606
C6	C1	C11	121.046	C6	C5	H9	119.652
H13	C11	H14	107.202	H13	C11	H15	107.166
H14	C11	H15	107.738	H16	C12	H17	107.202
H16	C12	H18	107.166	H17	C12	H18	107.738

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.212
2	C	-0.158
3	C	-0.158
4	C	0.212
5	C	-0.158
6	C	-0.158
7	H	0.089
8	H	0.089
9	H	0.089
10	H	0.089
11	C	-0.505
12	C	-0.505
13	H	0.149
14	H	0.141
15	H	0.141
16	H	0.149
17	H	0.141
18	H	0.141

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	0.076	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.543	0.001	0.000
y	0.001	-44.055	0.000
z	0.000	0.000	-51.008

Traceless
	x	y	z
x	1.989	0.001	0.000
y	0.001	4.220	0.000
z	0.000	0.000	-6.209

Polar
3z²-r²	-12.418
x²-y²	-1.488
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	13.162	0.000	0.000
y	0.000	17.356	0.000
z	0.000	0.000	6.098

<r²> (average value of r²) Å²

<r²>	304.216
(<r²>)^1/2	17.442

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)