CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-349.795301
Energy at 298.15K	-349.807622
HF Energy	-349.795301
Nuclear repulsion energy	409.256608

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3096	19.04
2	A'	3102	3074	4.62
3	A'	3086	3058	11.02
4	A'	3039	3011	34.86
5	A'	2964	2937	73.08
6	A'	2960	2933	13.63
7	A'	2950	2923	7.64
8	A'	1605	1590	6.86
9	A'	1481	1468	13.54
10	A'	1460	1446	8.25
11	A'	1444	1431	0.36
12	A'	1433	1420	0.38
13	A'	1358	1346	2.31
14	A'	1326	1314	2.06
15	A'	1263	1252	0.43
16	A'	1194	1183	0.69
17	A'	1165	1155	0.20
18	A'	1076	1066	8.86
19	A'	1030	1020	2.38
20	A'	1025	1016	1.75
21	A'	989	980	0.19
22	A'	957	949	0.02
23	A'	892	884	0.04
24	A'	874	866	2.38
25	A'	803	796	0.33
26	A'	738	731	23.61
27	A'	691	685	43.29
28	A'	579	574	4.79
29	A'	491	486	9.16
30	A'	301	298	0.02
31	A'	267	265	0.56
32	A'	99	98	0.35
33	A"	3111	3083	35.84
34	A"	3087	3059	6.89
35	A"	3031	3003	54.91
36	A"	3003	2976	14.53
37	A"	2981	2954	0.67
38	A"	1584	1570	0.92
39	A"	1449	1436	6.29
40	A"	1439	1426	7.73
41	A"	1348	1336	0.16
42	A"	1311	1299	0.46
43	A"	1278	1266	0.27
44	A"	1206	1195	0.29
45	A"	1146	1136	0.03
46	A"	1090	1080	5.72
47	A"	1037	1028	1.14
48	A"	933	925	0.01
49	A"	847	840	0.86
50	A"	821	814	0.05
51	A"	723	716	1.67
52	A"	615	610	0.04
53	A"	397	393	0.00
54	A"	333	330	0.06
55	A"	233	231	0.00
56	A"	85	84	0.01
57	A"	38	37	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39445.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 39086.8 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 PBEPBE/6-311G**

A	B	C
0.14472	0.02823	0.02525

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.748	1.207
C2	0.390	-2.148	1.210
C3	0.390	-2.854	0.000
C4	0.390	-2.148	-1.210
C5	0.390	-0.748	-1.207
C6	0.390	-0.027	0.000
C7	0.349	1.488	0.000
C8	-1.087	2.052	0.000
C9	-1.122	3.586	0.000
H10	0.396	-0.205	2.156
H11	0.395	-2.689	2.159
H12	0.394	-3.946	0.000
H13	0.395	-2.689	-2.159
H14	0.396	-0.205	-2.156
H15	0.886	1.870	0.884
H16	0.886	1.870	-0.884
H17	-1.624	1.665	-0.881
H18	-1.624	1.665	0.881
H19	-2.155	3.962	0.000
H20	-0.616	3.995	0.889
H21	-0.616	3.995	-0.889

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		1.4000	2.4269	2.7927	2.4136	1.4058	2.5409	3.3880	4.7458	1.0941	2.1620	3.4180	3.8854	3.4068	2.6842	3.3873	3.7734	3.1597	5.4885	4.8592	5.2822
C2	1.4000		1.4004	2.4193	2.7927	2.4418	3.8318	4.6137	6.0518	2.1616	1.0927	2.1669	3.4119	3.8868	4.0618	4.5582	4.7923	4.3245	6.7290	6.2334	6.5692
C3	2.4269	1.4004		1.4004	2.4269	2.8267	4.3414	5.1232	6.6143	3.4156	2.1653	1.0923	2.1653	3.4156	4.8315	4.8315	5.0246	5.0246	7.2756	6.9791	6.9791
C4	2.7927	2.4193	1.4004		1.4000	2.4418	3.8318	4.6137	6.0518	3.8868	3.4119	2.1669	1.0927	2.1616	4.5582	4.0618	4.3245	4.7923	6.7290	6.5692	6.2334
C5	2.4136	2.7927	2.4269	1.4000		1.4058	2.5409	3.3880	4.7458	3.4068	3.8854	3.4180	2.1620	1.0941	3.3873	2.6842	3.1597	3.7734	5.4885	5.2822	4.8592
C6	1.4058	2.4418	2.8267	2.4418	1.4058		1.5151	2.5500	3.9160	2.1638	3.4276	3.9189	3.4276	2.1638	2.1512	2.1512	2.7737	2.7737	4.7320	4.2401	4.2401
C7	2.5409	3.8318	4.3414	3.8318	2.5409	1.5151		1.5426	2.5621	2.7416	4.7019	5.4336	4.7019	2.7416	1.1031	1.1031	2.1680	2.1680	3.5207	2.8299	2.8299
C8	3.3880	4.6137	5.1232	4.6137	3.3880	2.5500	1.5426		1.5339	3.4559	5.4164	6.1780	5.4164	3.4559	2.1692	2.1692	1.1027	1.1027	2.1888	2.1878	2.1878
C9	4.7458	6.0518	6.6143	6.0518	4.7458	3.9160	2.5621	1.5339		4.6176	6.8070	7.6824	6.8070	4.6176	2.7846	2.7846	2.1725	2.1725	1.1002	1.1014	1.1014
H10	1.0941	2.1616	3.4156	3.8868	3.4068	2.1638	2.7416	3.4559	4.6176		2.4843	4.3181	4.9795	4.3129	2.4827	3.7138	4.0994	3.0334	5.3410	4.5025	5.2855
H11	2.1620	1.0927	2.1653	3.4119	3.8854	3.4276	4.7019	5.4164	6.8070	2.4843		2.4982	4.3181	4.9795	4.7595	5.5037	5.6813	4.9664	7.4437	6.8787	7.4155
H12	3.4180	2.1669	1.0923	2.1669	3.4180	3.9189	5.4336	6.1780	7.6824	4.3181	2.4982		2.4982	4.3181	5.9035	5.9035	6.0271	6.0271	8.3088	8.0542	8.0542
H13	3.8854	3.4119	2.1653	1.0927	2.1620	3.4276	4.7019	5.4164	6.8070	4.9795	4.3181	2.4982		2.4843	5.5037	4.7595	4.9664	5.6813	7.4437	7.4155	6.8787
H14	3.4068	3.8868	3.4156	2.1616	1.0941	2.1638	2.7416	3.4559	4.6176	4.3129	4.9795	4.3181	2.4843		3.7138	2.4827	3.0334	4.0994	5.3410	5.2855	4.5025
H15	2.6842	4.0618	4.8315	4.5582	3.3873	2.1512	1.1031	2.1692	2.7846	2.4827	4.7595	5.9035	5.5037	3.7138		1.7687	3.0756	2.5181	3.7957	2.6020	3.1486
H16	3.3873	4.5582	4.8315	4.0618	2.6842	2.1512	1.1031	2.1692	2.7846	3.7138	5.5037	5.9035	4.7595	2.4827	1.7687		2.5181	3.0756	3.7957	3.1486	2.6020
H17	3.7734	4.7923	5.0246	4.3245	3.1597	2.7737	2.1680	1.1027	2.1725	4.0994	5.6813	6.0271	4.9664	3.0334	3.0756	2.5181		1.7629	2.5177	3.0953	2.5393
H18	3.1597	4.3245	5.0246	4.7923	3.7734	2.7737	2.1680	1.1027	2.1725	3.0334	4.9664	6.0271	5.6813	4.0994	2.5181	3.0756	1.7629		2.5177	2.5393	3.0953
H19	5.4885	6.7290	7.2756	6.7290	5.4885	4.7320	3.5207	2.1888	1.1002	5.3410	7.4437	8.3088	7.4437	5.3410	3.7957	3.7957	2.5177	2.5177		1.7778	1.7778
H20	4.8592	6.2334	6.9791	6.5692	5.2822	4.2401	2.8299	2.1878	1.1014	4.5025	6.8787	8.0542	7.4155	5.2855	2.6020	3.1486	3.0953	2.5393	1.7778		1.7771
H21	5.2822	6.5692	6.9791	6.2334	4.8592	4.2401	2.8299	2.1878	1.1014	5.2855	7.4155	8.0542	6.8787	4.5025	3.1486	2.6020	2.5393	3.0953	1.7778	1.7771

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	120.136	C1	C2	H11	119.794
C1	C6	C5	118.281	C1	C6	C7	120.848
C2	C1	C6	120.977	C2	C1	H10	119.654
C2	C3	C4	119.492	C2	C3	H12	120.254
C3	C2	H11	120.069	C3	C4	C5	120.136
C3	C4	H13	120.069	C4	C3	H12	120.254
C4	C5	C6	120.977	C4	C5	H14	119.654
C5	C4	H13	119.794	C5	C6	C7	120.848
C6	C1	H10	119.368	C6	C5	H14	119.368
C6	C7	C8	113.016	C6	C7	H15	109.493
C6	C7	H16	109.493	C7	C8	C9	112.777
C7	C8	H17	108.955	C7	C8	H18	108.955
C8	C7	H15	109.024	C8	C7	H16	109.024
C8	C9	H19	111.327	C8	C9	H20	111.180
C8	C9	H21	111.180	C9	C8	H17	109.893
C9	C8	H18	109.893	H15	C7	H16	106.586
H17	C8	H18	106.144	H19	C9	H20	107.705
H19	C9	H21	107.705	H20	C9	H21	107.562

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.062
2	C	-0.097
3	C	-0.092
4	C	-0.097
5	C	-0.062
6	C	-0.094
7	C	-0.230
8	C	-0.242
9	C	-0.335
10	H	0.082
11	H	0.093
12	H	0.094
13	H	0.093
14	H	0.082
15	H	0.126
16	H	0.126
17	H	0.127
18	H	0.127
19	H	0.123
20	H	0.118
21	H	0.118

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

	x	y	z	Total
	-0.141	0.340	0.000	0.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.396	-0.172	0.000
y	-0.172	-52.604	0.000
z	0.000	0.000	-51.874

Traceless
	x	y	z
x	-7.156	-0.172	0.000
y	-0.172	3.030	0.000
z	0.000	0.000	4.126

Polar
3z²-r²	8.252
x²-y²	-6.791
xy	-0.172
xz	0.000
yz	0.000

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

	x	y	z
x	9.417	-1.225	0.000
y	-1.225	19.992	0.000
z	0.000	0.000	15.254

<r²> (average value of r²) Å²

<r²>	442.582
(<r²>)^1/2	21.038

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

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

States and conformations

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