CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-349.786388
Energy at 298.15K	-349.798995
HF Energy	-349.786388
Nuclear repulsion energy	410.966868

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3104	13.60
2	A'	3206	3083	3.96
3	A'	3190	3067	9.03
4	A'	3142	3021	27.17
5	A'	3053	2936	52.81
6	A'	3049	2932	32.28
7	A'	3044	2927	1.72
8	A'	1687	1622	7.03
9	A'	1536	1477	14.06
10	A'	1481	1424	6.68
11	A'	1466	1409	0.06
12	A'	1457	1401	0.47
13	A'	1396	1342	1.68
14	A'	1376	1323	1.43
15	A'	1300	1249	1.74
16	A'	1235	1187	1.02
17	A'	1193	1147	0.13
18	A'	1118	1075	6.09
19	A'	1078	1036	0.22
20	A'	1063	1022	3.49
21	A'	1017	978	0.41
22	A'	1009	970	0.02
23	A'	934	898	0.14
24	A'	912	877	2.33
25	A'	832	800	0.40
26	A'	768	739	21.80
27	A'	719	691	32.83
28	A'	596	573	4.24
29	A'	509	490	7.29
30	A'	312	300	0.04
31	A'	277	267	0.49
32	A'	103	99	0.31
33	A"	3215	3092	26.68
34	A"	3191	3068	4.52
35	A"	3133	3012	42.11
36	A"	3104	2985	16.17
37	A"	3082	2963	0.08
38	A"	1663	1599	0.91
39	A"	1488	1431	4.57
40	A"	1467	1411	8.96
41	A"	1393	1339	0.23
42	A"	1340	1289	0.51
43	A"	1309	1259	0.23
44	A"	1236	1188	0.15
45	A"	1169	1124	0.01
46	A"	1119	1076	6.39
47	A"	1067	1026	0.82
48	A"	988	950	0.01
49	A"	870	837	0.79
50	A"	861	827	0.14
51	A"	748	719	1.82
52	A"	630	606	0.04
53	A"	414	398	0.00
54	A"	345	332	0.07
55	A"	247	237	0.00
56	A"	89	86	0.01
57	A"	37	36	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40744.0 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 39175.3 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 PBE1PBE/cc-pVDZ

A	B	C
0.14586	0.02851	0.02550

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.742	1.202
C2	0.388	-2.136	1.205
C3	0.387	-2.840	0.000
C4	0.388	-2.136	-1.205
C5	0.388	-0.742	-1.202
C6	0.387	-0.024	0.000
C7	0.347	1.482	0.000
C8	-1.080	2.039	0.000
C9	-1.114	3.562	0.000
H10	0.393	-0.199	2.152
H11	0.392	-2.677	2.155
H12	0.391	-3.932	0.000
H13	0.392	-2.677	-2.155
H14	0.393	-0.199	-2.152
H15	0.884	1.865	0.885
H16	0.884	1.865	-0.885
H17	-1.616	1.650	-0.882
H18	-1.616	1.650	0.882
H19	-2.149	3.937	0.000
H20	-0.608	3.971	0.889
H21	-0.608	3.971	-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		1.3948	2.4180	2.7820	2.4043	1.4001	2.5285	3.3657	4.7138	1.0942	2.1575	3.4097	3.8750	3.3979	2.6721	3.3756	3.7526	3.1367	5.4562	4.8269	5.2512
C2	1.3948		1.3951	2.4099	2.7820	2.4321	3.8145	4.5865	6.0147	2.1569	1.0931	2.1627	3.4030	3.8762	4.0446	4.5412	4.7656	4.2963	6.6913	6.1962	6.5329
C3	2.4180	1.3951		1.3951	2.4180	2.8158	4.3224	5.0940	6.5751	3.4069	2.1609	1.0927	2.1609	3.4069	4.8127	4.8127	4.9951	4.9951	7.2357	6.9403	6.9403
C4	2.7820	2.4099	1.3951		1.3948	2.4321	3.8145	4.5865	6.0147	3.8762	3.4030	2.1627	1.0931	2.1569	4.5412	4.0446	4.2963	4.7656	6.6913	6.5329	6.1962
C5	2.4043	2.7820	2.4180	1.3948		1.4001	2.5285	3.3657	4.7138	3.3979	3.8750	3.4097	2.1575	1.0942	3.3756	2.6721	3.1367	3.7526	5.4562	5.2512	4.8269
C6	1.4001	2.4321	2.8158	2.4321	1.4001		1.5069	2.5310	3.8873	2.1592	3.4182	3.9085	3.4182	2.1592	2.1439	2.1439	2.7560	2.7560	4.7034	4.2120	4.2120
C7	2.5285	3.8145	4.3224	3.8145	2.5285	1.5069		1.5315	2.5415	2.7312	4.6850	5.4150	4.6850	2.7312	1.1030	1.1030	2.1593	2.1593	3.5010	2.8101	2.8101
C8	3.3657	4.5865	5.0940	4.5865	3.3657	2.5310	1.5315		1.5235	3.4359	5.3898	6.1493	5.3898	3.4359	2.1605	2.1605	1.1034	1.1034	2.1789	2.1789	2.1789
C9	4.7138	6.0147	6.5751	6.0147	4.7138	3.8873	2.5415	1.5235		4.5873	6.7704	7.6436	6.7704	4.5873	2.7667	2.7667	2.1644	2.1644	1.1008	1.1022	1.1022
H10	1.0942	2.1569	3.4069	3.8762	3.3979	2.1592	2.7312	3.4359	4.5873		2.4788	4.3095	4.9692	4.3041	2.4707	3.7042	4.0821	3.0112	5.3101	4.4703	5.2572
H11	2.1575	1.0931	2.1609	3.4030	3.8750	3.4182	4.6850	5.3898	6.7704	2.4788		2.4936	4.3096	4.9692	4.7419	5.4874	5.6556	4.9377	7.4062	6.8414	7.3803
H12	3.4097	2.1627	1.0927	2.1627	3.4097	3.9085	5.4150	6.1493	7.6436	4.3095	2.4936		2.4936	4.3095	5.8850	5.8850	5.9975	5.9975	8.2690	8.0158	8.0158
H13	3.8750	3.4030	2.1609	1.0931	2.1575	3.4182	4.6850	5.3898	6.7704	4.9692	4.3096	2.4936		2.4788	5.4874	4.7419	4.9377	5.6556	7.4062	7.3803	6.8414
H14	3.3979	3.8762	3.4069	2.1569	1.0942	2.1592	2.7312	3.4359	4.5873	4.3041	4.9692	4.3095	2.4788		3.7042	2.4707	3.0112	4.0821	5.3101	5.2572	4.4703
H15	2.6721	4.0446	4.8127	4.5412	3.3756	2.1439	1.1030	2.1605	2.7667	2.4707	4.7419	5.8850	5.4874	3.7042		1.7695	3.0691	2.5093	3.7783	2.5810	3.1319
H16	3.3756	4.5412	4.8127	4.0446	2.6721	2.1439	1.1030	2.1605	2.7667	3.7042	5.4874	5.8850	4.7419	2.4707	1.7695		2.5093	3.0691	3.7783	3.1319	2.5810
H17	3.7526	4.7656	4.9951	4.2963	3.1367	2.7560	2.1593	1.1034	2.1644	4.0821	5.6556	5.9975	4.9377	3.0112	3.0691	2.5093		1.7648	2.5084	3.0891	2.5306
H18	3.1367	4.2963	4.9951	4.7656	3.7526	2.7560	2.1593	1.1034	2.1644	3.0112	4.9377	5.9975	5.6556	4.0821	2.5093	3.0691	1.7648		2.5084	2.5306	3.0891
H19	5.4562	6.6913	7.2357	6.6913	5.4562	4.7034	3.5010	2.1789	1.1008	5.3101	7.4062	8.2690	7.4062	5.3101	3.7783	3.7783	2.5084	2.5084		1.7797	1.7797
H20	4.8269	6.1962	6.9403	6.5329	5.2512	4.2120	2.8101	2.1789	1.1022	4.4703	6.8414	8.0158	7.3803	5.2572	2.5810	3.1319	3.0891	2.5306	1.7797		1.7784
H21	5.2512	6.5329	6.9403	6.1962	4.8269	4.2120	2.8101	2.1789	1.1022	5.2572	7.3803	8.0158	6.8414	4.4703	3.1319	2.5810	2.5306	3.0891	1.7797	1.7784

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	120.154	C1	C2	H11	119.776
C1	C6	C5	118.318	C1	C6	C7	120.829
C2	C1	C6	120.957	C2	C1	H10	119.638
C2	C3	C4	119.461	C2	C3	H12	120.269
C3	C2	H11	120.069	C3	C4	C5	120.154
C3	C4	H13	120.069	C4	C3	H12	120.269
C4	C5	C6	120.957	C4	C5	H14	119.638
C5	C4	H13	119.776	C5	C6	C7	120.829
C6	C1	H10	119.405	C6	C5	H14	119.405
C6	C7	C8	112.816	C6	C7	H15	109.484
C6	C7	H16	109.484	C7	C8	C9	112.598
C7	C8	H17	108.987	C7	C8	H18	108.987
C8	C7	H15	109.102	C8	C7	H16	109.102
C8	C9	H19	111.237	C8	C9	H20	111.158
C8	C9	H21	111.158	C9	C8	H17	109.931
C9	C8	H18	109.931	H15	C7	H16	106.664
H17	C8	H18	106.197	H19	C9	H20	107.775
H19	C9	H21	107.775	H20	C9	H21	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.005
3	C	-0.007
4	C	0.005
5	C	0.001
6	C	-0.093
7	C	0.011
8	C	-0.095
9	C	-0.077
10	H	-0.014
11	H	0.003
12	H	0.002
13	H	0.003
14	H	-0.014
15	H	0.033
16	H	0.033
17	H	0.039
18	H	0.039
19	H	0.042
20	H	0.042
21	H	0.042

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

	x	y	z	Total
	-0.146	0.363	0.000	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.792	-0.134	0.000
y	-0.134	-51.974	0.000
z	0.000	0.000	-51.354

Traceless
	x	y	z
x	-7.128	-0.134	0.000
y	-0.134	3.098	0.000
z	0.000	0.000	4.029

Polar
3z²-r²	8.059
x²-y²	-6.817
xy	-0.134
xz	0.000
yz	0.000

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

	x	y	z
x	8.542	-1.064	0.000
y	-1.064	18.892	0.000
z	0.000	0.000	14.675

<r²> (average value of r²) Å²

<r²>	438.375
(<r²>)^1/2	20.937

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

using model chemistry: PBE1PBE/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 C9H12 (n-propyl benzene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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