CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-349.877422
Energy at 298.15K	-349.890037
HF Energy	-349.877422
Nuclear repulsion energy	412.769951

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3083	14.61
2	A'	3186	3062	4.19
3	A'	3170	3047	9.19
4	A'	3117	2996	31.35
5	A'	3045	2926	57.96
6	A'	3039	2920	22.48
7	A'	3033	2915	3.03
8	A'	1673	1608	7.95
9	A'	1539	1479	15.28
10	A'	1502	1444	8.53
11	A'	1487	1429	0.22
12	A'	1477	1420	0.38
13	A'	1403	1349	2.64
14	A'	1378	1325	1.30
15	A'	1309	1258	0.45
16	A'	1236	1188	0.50
17	A'	1202	1155	0.17
18	A'	1118	1074	7.44
19	A'	1066	1024	1.62
20	A'	1061	1020	2.27
21	A'	1024	984	0.14
22	A'	1011	971	0.04
23	A'	938	902	0.47
24	A'	908	873	2.01
25	A'	832	800	0.76
26	A'	771	741	26.48
27	A'	722	693	41.45
28	A'	597	574	5.00
29	A'	510	490	8.45
30	A'	310	298	0.03
31	A'	277	266	0.55
32	A'	103	99	0.31
33	A"	3195	3071	29.03
34	A"	3172	3048	5.09
35	A"	3112	2990	51.04
36	A"	3087	2967	10.00
37	A"	3065	2945	0.32
38	A"	1652	1587	1.07
39	A"	1494	1436	1.15
40	A"	1490	1432	13.13
41	A"	1369	1315	0.10
42	A"	1358	1305	0.40
43	A"	1319	1267	0.32
44	A"	1246	1197	0.25
45	A"	1178	1132	0.01
46	A"	1125	1081	5.38
47	A"	1071	1029	1.08
48	A"	990	951	0.01
49	A"	873	839	0.58
50	A"	863	829	0.13
51	A"	742	713	1.80
52	A"	633	608	0.03
53	A"	415	399	0.00
54	A"	342	328	0.09
55	A"	241	231	0.01
56	A"	88	84	0.02
57	A"	34	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40702.1 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 39114.8 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 PBE1PBE/cc-pVTZ

A	B	C
0.14741	0.02870	0.02568

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.740	1.195
C2	0.386	-2.128	1.198
C3	0.385	-2.827	0.000
C4	0.386	-2.128	-1.198
C5	0.386	-0.740	-1.195
C6	0.385	-0.027	0.000
C7	0.346	1.475	0.000
C8	-1.078	2.031	0.000
C9	-1.108	3.551	0.000
H10	0.392	-0.201	2.137
H11	0.391	-2.664	2.140
H12	0.389	-3.910	0.000
H13	0.391	-2.664	-2.140
H14	0.392	-0.201	-2.137
H15	0.877	1.854	0.878
H16	0.877	1.854	-0.878
H17	-1.610	1.647	-0.875
H18	-1.610	1.647	0.875
H19	-2.133	3.926	0.000
H20	-0.605	3.954	0.882
H21	-0.605	3.954	-0.882

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		1.3872	2.4046	2.7665	2.3906	1.3921	2.5177	3.3543	4.6987	1.0852	2.1432	3.3878	3.8504	3.3758	2.6595	3.3573	3.7380	3.1285	5.4360	4.8084	5.2285
C2	1.3872		1.3874	2.3966	2.7665	2.4184	3.7969	4.5684	5.9929	2.1428	1.0839	2.1480	3.3813	3.8517	4.0245	4.5173	4.7469	4.2823	6.6654	6.1702	6.5038
C3	2.4046	1.3874		1.3874	2.4046	2.8000	4.3021	5.0731	6.5504	3.3853	2.1463	1.0835	2.1463	3.3853	4.7879	4.7879	4.9764	4.9764	7.2071	6.9096	6.9096
C4	2.7665	2.3966	1.3874		1.3872	2.4184	3.7969	4.5684	5.9929	3.8517	3.3813	2.1480	1.0839	2.1428	4.5173	4.0245	4.2823	4.7469	6.6654	6.5038	6.1702
C5	2.3906	2.7665	2.4046	1.3872		1.3921	2.5177	3.3543	4.6987	3.3758	3.8504	3.3878	2.1432	1.0852	3.3573	2.6595	3.1285	3.7380	5.4360	5.2285	4.8084
C6	1.3921	2.4184	2.8000	2.4184	1.3921		1.5025	2.5248	3.8771	2.1444	3.3963	3.8834	3.3963	2.1444	2.1333	2.1333	2.7477	2.7477	4.6870	4.1962	4.1962
C7	2.5177	3.7969	4.3021	3.7969	2.5177	1.5025		1.5283	2.5345	2.7168	4.6599	5.3855	4.6599	2.7168	1.0942	1.0942	2.1497	2.1497	3.4861	2.7979	2.7979
C8	3.3543	4.5684	5.0731	4.5684	3.3543	2.5248	1.5283		1.5206	3.4222	5.3646	6.1194	5.3646	3.4222	2.1505	2.1505	1.0938	1.0938	2.1692	2.1684	2.1684
C9	4.6987	5.9929	6.5504	5.9929	4.6987	3.8771	2.5345	1.5206		4.5717	6.7420	7.6100	6.7420	4.5717	2.7555	2.7555	2.1546	2.1546	1.0916	1.0927	1.0927
H10	1.0852	2.1428	3.3853	3.8517	3.3758	2.1444	2.7168	3.4222	4.5717		2.4626	4.2806	4.9356	4.2745	2.4588	3.6815	4.0623	3.0032	5.2897	4.4543	5.2327
H11	2.1432	1.0839	2.1463	3.3813	3.8504	3.3963	4.6599	5.3646	6.7420	2.4626		2.4766	4.2803	4.9356	4.7161	5.4552	5.6289	4.9185	7.3743	6.8101	7.3436
H12	3.3878	2.1480	1.0835	2.1480	3.3878	3.8834	5.3855	6.1194	7.6100	4.2806	2.4766		2.4766	4.2806	5.8513	5.8513	5.9706	5.9706	8.2321	7.9761	7.9761
H13	3.8504	3.3813	2.1463	1.0839	2.1432	3.3963	4.6599	5.3646	6.7420	4.9356	4.2803	2.4766		2.4626	5.4552	4.7161	4.9185	5.6289	7.3743	7.3436	6.8101
H14	3.3758	3.8517	3.3853	2.1428	1.0852	2.1444	2.7168	3.4222	4.5717	4.2745	4.9356	4.2806	2.4626		3.6815	2.4588	3.0032	4.0623	5.2897	5.2327	4.4543
H15	2.6595	4.0245	4.7879	4.5173	3.3573	2.1333	1.0942	2.1505	2.7555	2.4588	4.7161	5.8513	5.4552	3.6815		1.7564	3.0502	2.4957	3.7586	2.5705	3.1154
H16	3.3573	4.5173	4.7879	4.0245	2.6595	2.1333	1.0942	2.1505	2.7555	3.6815	5.4552	5.8513	4.7161	2.4588	1.7564		2.4957	3.0502	3.7586	3.1154	2.5705
H17	3.7380	4.7469	4.9764	4.2823	3.1285	2.7477	2.1497	1.0938	2.1546	4.0623	5.6289	5.9706	4.9185	3.0032	3.0502	2.4957		1.7506	2.4964	3.0694	2.5166
H18	3.1285	4.2823	4.9764	4.7469	3.7380	2.7477	2.1497	1.0938	2.1546	3.0032	4.9185	5.9706	5.6289	4.0623	2.4957	3.0502	1.7506		2.4964	2.5166	3.0694
H19	5.4360	6.6654	7.2071	6.6654	5.4360	4.6870	3.4861	2.1692	1.0916	5.2897	7.3743	8.2321	7.3743	5.2897	3.7586	3.7586	2.4964	2.4964		1.7651	1.7651
H20	4.8084	6.1702	6.9096	6.5038	5.2285	4.1962	2.7979	2.1684	1.0927	4.4543	6.8101	7.9761	7.3436	5.2327	2.5705	3.1154	3.0694	2.5166	1.7651		1.7640
H21	5.2285	6.5038	6.9096	6.1702	4.8084	4.1962	2.7979	2.1684	1.0927	5.2327	7.3436	7.9761	6.8101	4.4543	3.1154	2.5705	2.5166	3.0694	1.7651	1.7640

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	120.142	C1	C2	H11	119.789
C1	C6	C5	118.330	C1	C6	C7	120.824
C2	C1	C6	120.959	C2	C1	H10	119.651
C2	C3	C4	119.468	C2	C3	H12	120.266
C3	C2	H11	120.069	C3	C4	C5	120.142
C3	C4	H13	120.069	C4	C3	H12	120.266
C4	C5	C6	120.959	C4	C5	H14	119.651
C5	C4	H13	119.789	C5	C6	C7	120.824
C6	C1	H10	119.390	C6	C5	H14	119.390
C6	C7	C8	112.826	C6	C7	H15	109.481
C6	C7	H16	109.481	C7	C8	C9	112.465
C7	C8	H17	109.010	C7	C8	H18	109.010
C8	C7	H15	109.052	C8	C7	H16	109.052
C8	C9	H19	111.225	C8	C9	H20	111.090
C8	C9	H21	111.090	C9	C8	H17	109.926
C9	C8	H18	109.926	H15	C7	H16	106.765
H17	C8	H18	106.308	H19	C9	H20	107.817
H19	C9	H21	107.817	H20	C9	H21	107.636

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.148
2	C	-0.116
3	C	-0.131
4	C	-0.116
5	C	-0.148
6	C	0.076
7	C	-0.188
8	C	-0.152
9	C	-0.308
10	H	0.107
11	H	0.115
12	H	0.117
13	H	0.115
14	H	0.107
15	H	0.092
16	H	0.092
17	H	0.097
18	H	0.097
19	H	0.105
20	H	0.095
21	H	0.095

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

	x	y	z	Total
	-0.145	0.366	0.000	0.394
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.000	-0.120	0.000
y	-0.120	-52.454	0.000
z	0.000	0.000	-51.474

Traceless
	x	y	z
x	-7.036	-0.120	0.000
y	-0.120	2.784	0.000
z	0.000	0.000	4.253

Polar
3z²-r²	8.506
x²-y²	-6.547
xy	-0.120
xz	0.000
yz	0.000

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

	x	y	z
x	10.070	-1.151	0.000
y	-1.151	19.773	0.000
z	0.000	0.000	15.242

<r²> (average value of r²) Å²

<r²>	435.563
(<r²>)^1/2	20.870

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

using model chemistry: PBE1PBE/cc-pVTZ

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-pVTZ

States and conformations

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