CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-308.888433
Energy at 298.15K
HF Energy	-308.888433
Nuclear repulsion energy	342.358851

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	3015	0.02
2	A	3304	2995	0.00
3	A	3234	2931	0.00
4	A	3211	2911	49.28
5	A	3161	2865	4.85
6	A	1803	1634	0.05
7	A	1751	1587	0.00
8	A	1607	1457	10.58
9	A	1605	1455	0.00
10	A	1540	1396	0.02
11	A	1456	1320	0.00
12	A	1299	1178	0.06
13	A	1297	1175	0.07
14	A	1166	1057	4.92
15	A	1111	1007	0.00
16	A	1097	995	0.00
17	A	901	817	47.05
18	A	886	803	2.84
19	A	705	639	0.00
20	A	544	493	22.30
21	A	492	446	0.13
22	A	458	415	0.00
23	A	414	375	0.00
24	A	148	134	2.25
25	A	39	35	0.00
26	B	3323	3012	54.73
27	B	3303	2994	27.63
28	B	3234	2932	48.50
29	B	3211	2911	6.94
30	B	3160	2865	79.65
31	B	1679	1521	32.05
32	B	1616	1465	18.38
33	B	1607	1457	0.21
34	B	1550	1405	0.61
35	B	1538	1394	0.55
36	B	1328	1203	2.47
37	B	1299	1177	0.08
38	B	1174	1064	5.91
39	B	1160	1051	7.76
40	B	1112	1008	0.92
41	B	1059	960	0.85
42	B	1050	951	0.43
43	B	946	857	0.07
44	B	781	708	0.18
45	B	766	694	0.05
46	B	335	304	0.00
47	B	305	277	0.66
48	B	38i	35i	0.37

Unscaled Zero Point Vibrational Energy (zpe) 36025.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 32653.5 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 HF/Def2TZVPP

A	B	C
0.18370	0.04819	0.03872

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.406	-0.006
C2	-1.181	0.691	-0.007
C3	-1.181	-0.689	-0.007
C4	-0.000	-1.406	-0.006
C5	1.181	-0.691	-0.007
C6	1.181	0.689	-0.007
H7	-2.114	1.220	-0.012
H8	-2.115	-1.217	-0.012
H9	2.114	-1.220	-0.012
H10	2.115	1.217	-0.012
C11	0.003	2.915	0.014
C12	-0.003	-2.915	0.014
H13	0.004	3.293	1.030
H14	0.878	3.310	-0.485
H15	-0.872	3.315	-0.484
H16	-0.004	-3.293	1.030
H17	-0.878	-3.310	-0.485
H18	0.872	-3.315	-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		1.3808	2.4054	2.8121	2.4068	1.3815	2.1225	3.3693	3.3709	2.1228	1.5091	4.3211	2.1532	2.1506	2.1523	4.8124	4.8208	4.8244
C2	1.3808		1.3804	2.4068	2.7369	2.3623	1.0724	2.1241	3.8092	3.3374	2.5195	3.7938	3.0419	3.3657	2.6847	4.2822	4.0407	4.5265
C3	2.4054	1.3804		1.3815	2.3623	2.7352	2.1248	1.0722	3.3377	3.8073	3.7938	2.5186	4.2830	4.5236	4.0443	3.0402	2.6809	3.3668
C4	2.8121	2.4068	1.3815		1.3808	2.4054	3.3709	2.1228	2.1225	3.3693	4.3211	1.5091	4.8124	4.8208	4.8244	2.1532	2.1506	2.1523
C5	2.4068	2.7369	2.3623	1.3808		1.3804	3.8092	3.3374	1.0724	2.1241	3.7938	2.5195	4.2822	4.0407	4.5265	3.0419	3.3657	2.6847
C6	1.3815	2.3623	2.7352	2.4054	1.3804		3.3377	3.8073	2.1248	1.0722	2.5186	3.7938	3.0402	2.6809	3.3668	4.2830	4.5236	4.0443
H7	2.1225	1.0724	2.1248	3.3709	3.8092	3.3377		2.4366	4.8814	4.2287	2.7122	4.6427	3.1423	3.6807	2.4812	5.0898	4.7189	5.4498
H8	3.3693	2.1241	1.0722	2.1228	3.3374	3.8073	2.4366		4.2287	4.8795	4.6429	2.7100	5.0911	5.4473	4.7228	3.1387	2.4764	3.6800
H9	3.3709	3.8092	3.3377	2.1225	1.0724	2.1248	4.8814	4.2287		2.4366	4.6427	2.7122	5.0898	4.7189	5.4498	3.1423	3.6807	2.4812
H10	2.1228	3.3374	3.8073	3.3693	2.1241	1.0722	4.2287	4.8795	2.4366		2.7100	4.6429	3.1387	2.4764	3.6800	5.0911	5.4473	4.7228
C11	1.5091	2.5195	3.7938	4.3211	3.7938	2.5186	2.7122	4.6429	4.6427	2.7100		5.8301	1.0848	1.0824	1.0826	6.2912	6.3066	6.3099
C12	4.3211	3.7938	2.5186	1.5091	2.5195	3.7938	4.6427	2.7100	2.7122	4.6429	5.8301		6.2912	6.3066	6.3099	1.0848	1.0824	1.0826
H13	2.1532	3.0419	4.2830	4.8124	4.2822	3.0402	3.1423	5.0911	5.0898	3.1387	1.0848	6.2912		1.7498	1.7496	6.5869	6.8322	6.8349
H14	2.1506	3.3657	4.5236	4.8208	4.0407	2.6809	3.6807	5.4473	4.7189	2.4764	1.0824	6.3066	1.7498		1.7501	6.8322	6.8487	6.6246
H15	2.1523	2.6847	4.0443	4.8244	4.5265	3.3668	2.4812	4.7228	5.4498	3.6800	1.0826	6.3099	1.7496	1.7501		6.8349	6.6246	6.8551
H16	4.8124	4.2822	3.0402	2.1532	3.0419	4.2830	5.0898	3.1387	3.1423	5.0911	6.2912	1.0848	6.5869	6.8322	6.8349		1.7498	1.7496
H17	4.8208	4.0407	2.6809	2.1506	3.3657	4.5236	4.7189	2.4764	3.6807	5.4473	6.3066	1.0824	6.8322	6.8487	6.6246	1.7498		1.7501
H18	4.8244	4.5265	3.3668	2.1523	2.6847	4.0443	5.4498	3.6800	2.4812	4.7228	6.3099	1.0826	6.8349	6.6246	6.8551	1.7496	1.7501

picture of paraxylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.187	C1	C2	H7	119.282
C1	C6	C5	121.251	C1	C6	H10	119.267
C1	C11	H13	111.159	C1	C11	H14	111.102
C1	C11	H15	111.219	C2	C1	C6	117.563
C2	C1	C11	121.278	C2	C3	C4	121.251
C2	C3	H8	119.481	C3	C2	H7	119.531
C3	C4	C5	117.563	C3	C4	C12	121.155
C4	C3	H8	119.267	C4	C5	C6	121.187
C4	C5	H9	119.282	C4	C12	H16	111.159
C4	C12	H17	111.102	C4	C12	H18	111.219
C5	C4	C12	121.278	C5	C6	H10	119.481
C6	C1	C11	121.155	C6	C5	H9	119.531
H13	C11	H14	107.681	H13	C11	H15	107.643
H14	C11	H15	107.869	H16	C12	H17	107.681
H16	C12	H18	107.643	H17	C12	H18	107.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.030
2	C	-0.113
3	C	-0.113
4	C	0.030
5	C	-0.113
6	C	-0.113
7	H	0.084
8	H	0.084
9	H	0.084
10	H	0.084
11	C	-0.183
12	C	-0.183
13	H	0.073
14	H	0.068
15	H	0.068
16	H	0.073
17	H	0.068
18	H	0.068

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	0.057	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.656	0.000	0.000
y	0.000	-44.681	0.000
z	0.000	0.000	-52.964

Traceless
	x	y	z
x	3.167	0.000	0.000
y	0.000	4.628	0.000
z	0.000	0.000	-7.795

Polar
3z²-r²	-15.590
x²-y²	-0.974
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	13.491	0.000	0.000
y	0.000	17.088	0.000
z	0.000	0.000	8.526

<r²> (average value of r²) Å²

<r²>	296.535
(<r²>)^1/2	17.220

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃C₆H₄CH₃ (paraxylene)