CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-349.844448
Energy at 298.15K	-349.857054
HF Energy	-349.844448
Nuclear repulsion energy	412.040664

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3083	15.70
2	A'	3192	3062	4.56
3	A'	3176	3047	9.40
4	A'	3123	2997	34.05
5	A'	3049	2925	59.65
6	A'	3042	2918	26.60
7	A'	3037	2914	2.78
8	A'	1676	1608	7.31
9	A'	1537	1475	15.65
10	A'	1504	1443	9.53
11	A'	1489	1429	0.34
12	A'	1480	1420	0.39
13	A'	1405	1348	3.29
14	A'	1381	1325	1.14
15	A'	1308	1255	0.37
16	A'	1236	1186	0.23
17	A'	1202	1153	0.17
18	A'	1118	1073	8.02
19	A'	1067	1024	0.98
20	A'	1061	1018	3.12
21	A'	1021	979	0.22
22	A'	1006	965	0.02
23	A'	933	895	0.23
24	A'	908	871	2.43
25	A'	832	798	0.60
26	A'	768	737	29.03
27	A'	719	690	44.39
28	A'	598	574	5.19
29	A'	509	488	9.63
30	A'	311	298	0.02
31	A'	277	266	0.62
32	A'	103	99	0.38
33	A"	3201	3071	30.69
34	A"	3177	3048	5.21
35	A"	3117	2991	55.95
36	A"	3093	2967	11.08
37	A"	3071	2946	0.37
38	A"	1654	1587	1.15
39	A"	1494	1434	1.42
40	A"	1490	1430	14.29
41	A"	1373	1317	0.12
42	A"	1355	1300	0.40
43	A"	1320	1266	0.30
44	A"	1245	1195	0.26
45	A"	1179	1131	0.02
46	A"	1124	1079	6.07
47	A"	1072	1029	1.17
48	A"	984	944	0.01
49	A"	874	838	0.78
50	A"	860	825	0.09
51	A"	743	712	1.71
52	A"	634	608	0.05
53	A"	414	397	0.00
54	A"	343	329	0.08
55	A"	241	231	0.00
56	A"	88	84	0.01
57	A"	37	36	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40732.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 39078.7 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 PBE1PBE/6-311G**

A	B	C
0.14668	0.02862	0.02560

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.741	1.198
C2	0.388	-2.131	1.201
C3	0.388	-2.832	0.000
C4	0.388	-2.131	-1.201
C5	0.388	-0.741	-1.198
C6	0.388	-0.026	0.000
C7	0.347	1.479	0.000
C8	-1.080	2.033	0.000
C9	-1.116	3.556	0.000
H10	0.394	-0.201	2.142
H11	0.393	-2.669	2.144
H12	0.391	-3.917	0.000
H13	0.393	-2.669	-2.144
H14	0.394	-0.201	-2.142
H15	0.880	1.859	0.879
H16	0.880	1.859	-0.879
H17	-1.612	1.647	-0.877
H18	-1.612	1.647	0.877
H19	-2.144	3.928	0.000
H20	-0.613	3.962	0.884
H21	-0.613	3.962	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.3901	2.4098	2.7729	2.3965	1.3953	2.5227	3.3593	4.7073	1.0870	2.1472	3.3945	3.8585	3.3832	2.6649	3.3640	3.7427	3.1315	5.4448	4.8186	5.2396
C2	1.3901		1.3905	2.4021	2.7729	2.4236	3.8045	4.5756	6.0037	2.1471	1.0856	2.1521	3.3883	3.8599	4.0328	4.5264	4.7530	4.2871	6.6758	6.1829	6.5171
C3	2.4098	1.3905		1.3905	2.4098	2.8057	4.3105	5.0811	6.5620	3.3922	2.1505	1.0852	2.1505	3.3922	4.7974	4.7974	4.9825	4.9825	7.2182	6.9236	6.9236
C4	2.7729	2.4021	1.3905		1.3901	2.4236	3.8045	4.5756	6.0037	3.8599	3.3883	2.1521	1.0856	2.1471	4.5264	4.0328	4.2871	4.7530	6.6758	6.5171	6.1829
C5	2.3965	2.7729	2.4098	1.3901		1.3953	2.5227	3.3593	4.7073	3.3832	3.8585	3.3945	2.1472	1.0870	3.3640	2.6649	3.1315	3.7427	5.4448	5.2396	4.8186
C6	1.3953	2.4236	2.8057	2.4236	1.3953		1.5052	2.5286	3.8846	2.1487	3.4031	3.8909	3.4031	2.1487	2.1371	2.1371	2.7510	2.7510	4.6951	4.2055	4.2055
C7	2.5227	3.8045	4.3105	3.8045	2.5227	1.5052		1.5312	2.5405	2.7220	4.6689	5.3957	4.6689	2.7220	1.0961	1.0961	2.1533	2.1533	3.4935	2.8053	2.8053
C8	3.3593	4.5756	5.0811	4.5756	3.3593	2.5286	1.5312		1.5234	3.4276	5.3731	6.1289	5.3731	3.4276	2.1552	2.1552	1.0958	1.0958	2.1733	2.1728	2.1728
C9	4.7073	6.0037	6.5620	6.0037	4.7073	3.8846	2.5405	1.5234		4.5801	6.7540	7.6231	6.7540	4.5801	2.7631	2.7631	2.1587	2.1587	1.0934	1.0947	1.0947
H10	1.0870	2.1471	3.3922	3.8599	3.3832	2.1487	2.7220	3.4276	4.5801		2.4676	4.2889	4.9455	4.2831	2.4640	3.6884	4.0679	3.0064	5.2985	4.4638	5.2435
H11	2.1472	1.0856	2.1505	3.3883	3.8585	3.4031	4.6689	5.3731	6.7540	2.4676		2.4812	4.2887	4.9455	4.7258	5.4658	5.6364	4.9244	7.3857	6.8239	7.3582
H12	3.3945	2.1521	1.0852	2.1521	3.3945	3.8909	5.3957	6.1289	7.6231	4.2889	2.4812		2.4812	4.2889	5.8625	5.8625	5.9780	5.9780	8.2444	7.9916	7.9916
H13	3.8585	3.3883	2.1505	1.0856	2.1472	3.4031	4.6689	5.3731	6.7540	4.9455	4.2887	2.4812		2.4676	5.4658	4.7258	4.9244	5.6364	7.3857	7.3582	6.8239
H14	3.3832	3.8599	3.3922	2.1471	1.0870	2.1487	2.7220	3.4276	4.5801	4.2831	4.9455	4.2889	2.4676		3.6884	2.4640	3.0064	4.0679	5.2985	5.2435	4.4638
H15	2.6649	4.0328	4.7974	4.5264	3.3640	2.1371	1.0961	2.1552	2.7631	2.4640	4.7258	5.8625	5.4658	3.6884		1.7588	3.0560	2.5012	3.7679	2.5792	3.1241
H16	3.3640	4.5264	4.7974	4.0328	2.6649	2.1371	1.0961	2.1552	2.7631	3.6884	5.4658	5.8625	4.7258	2.4640	1.7588		2.5012	3.0560	3.7679	3.1241	2.5792
H17	3.7427	4.7530	4.9825	4.2871	3.1315	2.7510	2.1533	1.0958	2.1587	4.0679	5.6364	5.9780	4.9244	3.0064	3.0560	2.5012		1.7533	2.5011	3.0753	2.5218
H18	3.1315	4.2871	4.9825	4.7530	3.7427	2.7510	2.1533	1.0958	2.1587	3.0064	4.9244	5.9780	5.6364	4.0679	2.5012	3.0560	1.7533		2.5011	2.5218	3.0753
H19	5.4448	6.6758	7.2182	6.6758	5.4448	4.6951	3.4935	2.1733	1.0934	5.2985	7.3857	8.2444	7.3857	5.2985	3.7679	3.7679	2.5011	2.5011		1.7677	1.7677
H20	4.8186	6.1829	6.9236	6.5171	5.2396	4.2055	2.8053	2.1728	1.0947	4.4638	6.8239	7.9916	7.3582	5.2435	2.5792	3.1241	3.0753	2.5218	1.7677		1.7671
H21	5.2396	6.5171	6.9236	6.1829	4.8186	4.2055	2.8053	2.1728	1.0947	5.2435	7.3582	7.9916	6.8239	4.4638	3.1241	2.5792	2.5218	3.0753	1.7677	1.7671

picture of n-propyl benzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.140	C1	C2	H11	119.789
C1	C6	C5	118.354	C1	C6	C7	120.811
C2	C1	C6	120.939	C2	C1	H10	119.673
C2	C3	C4	119.488	C2	C3	H12	120.256
C3	C2	H11	120.071	C3	C4	C5	120.140
C3	C4	H13	120.071	C4	C3	H12	120.256
C4	C5	C6	120.939	C4	C5	H14	119.673
C5	C4	H13	119.789	C5	C6	C7	120.811
C6	C1	H10	119.387	C6	C5	H14	119.387
C6	C7	C8	112.771	C6	C7	H15	109.479
C6	C7	H16	109.479	C7	C8	C9	112.548
C7	C8	H17	108.981	C7	C8	H18	108.981
C8	C7	H15	109.115	C8	C7	H16	109.115
C8	C9	H19	111.238	C8	C9	H20	111.119
C8	C9	H21	111.119	C9	C8	H17	109.933
C9	C8	H18	109.933	H15	C7	H16	106.698
H17	C8	H18	106.263	H19	C9	H20	107.780
H19	C9	H21	107.780	H20	C9	H21	107.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.100
3	C	-0.103
4	C	-0.100
5	C	-0.073
6	C	-0.113
7	C	-0.230
8	C	-0.249
9	C	-0.339
10	H	0.092
11	H	0.102
12	H	0.103
13	H	0.102
14	H	0.092
15	H	0.132
16	H	0.132
17	H	0.131
18	H	0.131
19	H	0.126
20	H	0.120
21	H	0.120

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

	x	y	z	Total
	-0.140	0.334	0.000	0.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.241	-0.144	0.000
y	-0.144	-52.096	0.000
z	0.000	0.000	-51.239

Traceless
	x	y	z
x	-7.574	-0.144	0.000
y	-0.144	3.145	0.000
z	0.000	0.000	4.429

Polar
3z²-r²	8.858
x²-y²	-7.146
xy	-0.144
xz	0.000
yz	0.000

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

	x	y	z
x	9.145	-1.094	0.000
y	-1.094	18.990	0.000
z	0.000	0.000	14.725

<r²> (average value of r²) Å²

<r²>	436.743
(<r²>)^1/2	20.898

All results from a given calculation for C₉H₁₂ (n-propyl benzene)

using model chemistry: PBE1PBE/6-311G**

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 C9H12 (n-propyl benzene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₉H₁₂ (n-propyl benzene)