CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-347.882876
Energy at 298.15K	-347.895630
HF Energy	-347.882876
Nuclear repulsion energy	411.586299

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3122	11.58
2	A'	3216	3098	3.82
3	A'	3201	3084	7.15
4	A'	3142	3026	27.17
5	A'	3077	2964	35.78
6	A'	3063	2951	19.64
7	A'	3061	2949	10.73
8	A'	1658	1597	5.76
9	A'	1567	1509	9.82
10	A'	1556	1499	17.57
11	A'	1550	1493	4.11
12	A'	1537	1481	2.00
13	A'	1456	1403	6.93
14	A'	1393	1342	1.55
15	A'	1344	1295	1.35
16	A'	1253	1207	0.00
17	A'	1244	1198	0.13
18	A'	1137	1096	17.33
19	A'	1073	1034	3.31
20	A'	1052	1013	0.44
21	A'	1045	1007	0.00
22	A'	1042	1003	0.01
23	A'	955	920	0.37
24	A'	912	878	2.04
25	A'	842	812	1.10
26	A'	787	758	25.69
27	A'	737	710	61.76
28	A'	619	596	6.08
29	A'	520	501	11.06
30	A'	318	306	0.04
31	A'	285	275	0.63
32	A'	101	97	0.51
33	A"	3225	3107	22.45
34	A"	3202	3084	3.10
35	A"	3144	3028	44.88
36	A"	3120	3006	0.86
37	A"	3100	2986	1.04
38	A"	1641	1580	1.69
39	A"	1562	1504	10.16
40	A"	1517	1461	10.40
41	A"	1409	1357	0.73
42	A"	1365	1315	0.10
43	A"	1354	1305	0.08
44	A"	1281	1234	0.19
45	A"	1233	1188	0.12
46	A"	1155	1113	5.50
47	A"	1095	1055	1.07
48	A"	1011	974	0.02
49	A"	905	872	1.63
50	A"	877	845	0.03
51	A"	761	734	3.24
52	A"	662	637	0.07
53	A"	424	408	0.00
54	A"	350	338	0.11
55	A"	241	232	0.01
56	A"	92	89	0.00
57	A"	38	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41373.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 39855.5 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 HSEh1PBE/3-21G

A	B	C
0.14406	0.02878	0.02576

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.731	1.204
C2	0.399	-2.125	1.206
C3	0.398	-2.827	0.000
C4	0.399	-2.125	-1.206
C5	0.399	-0.731	-1.204
C6	0.402	-0.019	0.000
C7	0.354	1.491	0.000
C8	-1.097	2.006	0.000
C9	-1.156	3.538	0.000
H10	0.402	-0.189	2.145
H11	0.401	-2.663	2.148
H12	0.401	-3.912	0.000
H13	0.401	-2.663	-2.148
H14	0.402	-0.189	-2.145
H15	0.876	1.880	0.886
H16	0.876	1.880	-0.886
H17	-1.615	1.608	-0.882
H18	-1.615	1.608	0.882
H19	-2.194	3.891	0.000
H20	-0.656	3.946	0.888
H21	-0.656	3.946	-0.888

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		1.3940	2.4167	2.7834	2.4071	1.3989	2.5278	3.3435	4.7006	1.0866	2.1504	3.4005	3.8684	3.3922	2.6732	3.3779	3.7256	3.1035	5.4342	4.8054	5.2312
C2	1.3940		1.3949	2.4111	2.7834	2.4274	3.8123	4.5562	5.9956	2.1525	1.0851	2.1551	3.3964	3.8699	4.0459	4.5432	4.7280	4.2543	6.6606	6.1706	6.5083
C3	2.4167	1.3949		1.3949	2.4167	2.8086	4.3183	5.0593	6.5525	3.4003	2.1541	1.0847	2.1541	3.4003	4.8130	4.8130	4.9503	4.9503	7.2004	6.9121	6.9121
C4	2.7834	2.4111	1.3949		1.3940	2.4274	3.8123	4.5562	5.9956	3.8699	3.3964	2.1551	1.0851	2.1525	4.5432	4.0459	4.2543	4.7280	6.6606	6.5083	6.1706
C5	2.4071	2.7834	2.4167	1.3940		1.3989	2.5278	3.3435	4.7006	3.3922	3.8684	3.4005	2.1504	1.0866	3.3779	2.6732	3.1035	3.7256	5.4342	5.2312	4.8054
C6	1.3989	2.4274	2.8086	2.4274	1.3989		1.5103	2.5190	3.8830	2.1516	3.4071	3.8932	3.4071	2.1516	2.1475	2.1475	2.7374	2.7374	4.6923	4.1984	4.1984
C7	2.5278	3.8123	4.3183	3.8123	2.5278	1.5103		1.5394	2.5438	2.7247	4.6770	5.4030	4.6770	2.7247	1.0990	1.0990	2.1610	2.1610	3.4997	2.7993	2.7993
C8	3.3435	4.5562	5.0593	4.5562	3.3435	2.5190	1.5394		1.5333	3.4150	5.3537	6.1045	5.3537	3.4150	2.1658	2.1658	1.0982	1.0982	2.1804	2.1784	2.1784
C9	4.7006	5.9956	6.5525	5.9956	4.7006	3.8830	2.5438	1.5333		4.5734	6.7453	7.6110	6.7453	4.5734	2.7682	2.7682	2.1716	2.1716	1.0961	1.0973	1.0973
H10	1.0866	2.1525	3.4003	3.8699	3.3922	2.1516	2.7247	3.4150	4.5734		2.4747	4.2967	4.9550	4.2898	2.4674	3.6996	4.0571	2.9815	5.2892	4.4492	5.2357
H11	2.1504	1.0851	2.1541	3.3964	3.8684	3.4071	4.6770	5.3537	6.7453	2.4747		2.4844	4.2958	4.9550	4.7388	5.4832	5.6121	4.8902	7.3689	6.8111	7.3497
H12	3.4005	2.1551	1.0847	2.1551	3.4005	3.8932	5.4030	6.1045	7.6110	4.2967	2.4844		2.4844	4.2967	5.8779	5.8779	5.9425	5.9425	8.2224	7.9782	7.9782
H13	3.8684	3.3964	2.1541	1.0851	2.1504	3.4071	4.6770	5.3537	6.7453	4.9550	4.2958	2.4844		2.4747	5.4832	4.7388	4.8902	5.6121	7.3689	7.3497	6.8111
H14	3.3922	3.8699	3.4003	2.1525	1.0866	2.1516	2.7247	3.4150	4.5734	4.2898	4.9550	4.2967	2.4747		3.6996	2.4674	2.9815	4.0571	5.2892	5.2357	4.4492
H15	2.6732	4.0459	4.8130	4.5432	3.3779	2.1475	1.0990	2.1658	2.7682	2.4674	4.7388	5.8779	5.4832	3.6996		1.7715	3.0668	2.5057	3.7749	2.5724	3.1245
H16	3.3779	4.5432	4.8130	4.0459	2.6732	2.1475	1.0990	2.1658	2.7682	3.6996	5.4832	5.8779	4.7388	2.4674	1.7715		2.5057	3.0668	3.7749	3.1245	2.5724
H17	3.7256	4.7280	4.9503	4.2543	3.1035	2.7374	2.1610	1.0982	2.1716	4.0571	5.6121	5.9425	4.8902	2.9815	3.0668	2.5057		1.7649	2.5144	3.0854	2.5272
H18	3.1035	4.2543	4.9503	4.7280	3.7256	2.7374	2.1610	1.0982	2.1716	2.9815	4.8902	5.9425	5.6121	4.0571	2.5057	3.0668	1.7649		2.5144	2.5272	3.0854
H19	5.4342	6.6606	7.2004	6.6606	5.4342	4.6923	3.4997	2.1804	1.0961	5.2892	7.3689	8.2224	7.3689	5.2892	3.7749	3.7749	2.5144	2.5144		1.7764	1.7764
H20	4.8054	6.1706	6.9121	6.5083	5.2312	4.1984	2.7993	2.1784	1.0973	4.4492	6.8111	7.9782	7.3497	5.2357	2.5724	3.1245	3.0854	2.5272	1.7764		1.7755
H21	5.2312	6.5083	6.9121	6.1706	4.8054	4.1984	2.7993	2.1784	1.0973	5.2357	7.3497	7.9782	6.8111	4.4492	3.1245	2.5724	2.5272	3.0854	1.7764	1.7755

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	120.120	C1	C2	H11	119.803
C1	C6	C5	118.723	C1	C6	C7	120.616
C2	C1	C6	120.720	C2	C1	H10	119.885
C2	C3	C4	119.595	C2	C3	H12	120.202
C3	C2	H11	120.076	C3	C4	C5	120.120
C3	C4	H13	120.076	C4	C3	H12	120.202
C4	C5	C6	120.720	C4	C5	H14	119.885
C5	C4	H13	119.803	C5	C6	C7	120.616
C6	C1	H10	119.394	C6	C5	H14	119.394
C6	C7	C8	111.372	C6	C7	H15	109.775
C6	C7	H16	109.775	C7	C8	C9	111.759
C7	C8	H17	108.884	C7	C8	H18	108.884
C8	C7	H15	109.212	C8	C7	H16	109.212
C8	C9	H19	110.942	C8	C9	H20	110.722
C8	C9	H21	110.722	C9	C8	H17	110.123
C9	C8	H18	110.123	H15	C7	H16	107.407
H17	C8	H18	106.933	H19	C9	H20	108.169
H19	C9	H21	108.169	H20	C9	H21	108.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.217
3	C	-0.222
4	C	-0.217
5	C	-0.215
6	C	0.012
7	C	-0.471
8	C	-0.419
9	C	-0.626
10	H	0.210
11	H	0.216
12	H	0.216
13	H	0.216
14	H	0.210
15	H	0.221
16	H	0.221
17	H	0.222
18	H	0.222
19	H	0.214
20	H	0.210
21	H	0.210

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

	x	y	z	Total
	-0.168	0.349	0.000	0.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.683	-0.137	0.000
y	-0.137	-51.039	0.000
z	0.000	0.000	-50.500

Traceless
	x	y	z
x	-8.914	-0.137	0.000
y	-0.137	4.052	0.000
z	0.000	0.000	4.862

Polar
3z²-r²	9.724
x²-y²	-8.644
xy	-0.137
xz	0.000
yz	0.000

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

	x	y	z
x	6.752	-0.982	0.000
y	-0.982	16.905	0.000
z	0.000	0.000	13.267

<r²> (average value of r²) Å²

<r²>	434.856
(<r²>)^1/2	20.853

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

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