CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-349.873874
Energy at 298.15K	-349.886488
HF Energy	-349.873874
Nuclear repulsion energy	412.047718

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3086	16.73
2	A'	3191	3064	4.45
3	A'	3175	3049	9.99
4	A'	3121	2998	35.23
5	A'	3047	2926	63.13
6	A'	3040	2920	25.00
7	A'	3035	2915	3.62
8	A'	1673	1607	7.34
9	A'	1537	1476	15.59
10	A'	1505	1445	9.37
11	A'	1490	1431	0.33
12	A'	1480	1422	0.39
13	A'	1406	1350	3.20
14	A'	1381	1326	1.20
15	A'	1309	1257	0.38
16	A'	1236	1187	0.25
17	A'	1202	1154	0.18
18	A'	1118	1073	8.13
19	A'	1065	1023	1.31
20	A'	1060	1018	2.81
21	A'	1021	981	0.19
22	A'	1006	966	0.03
23	A'	933	896	0.25
24	A'	907	872	2.35
25	A'	832	799	0.61
26	A'	768	737	29.33
27	A'	719	690	44.25
28	A'	599	575	5.12
29	A'	509	489	9.64
30	A'	311	299	0.02
31	A'	278	267	0.62
32	A'	103	99	0.38
33	A"	3200	3073	32.10
34	A"	3176	3050	5.69
35	A"	3115	2992	57.66
36	A"	3090	2968	11.91
37	A"	3068	2946	0.41
38	A"	1652	1586	1.17
39	A"	1495	1436	2.35
40	A"	1490	1431	13.29
41	A"	1371	1317	0.13
42	A"	1356	1302	0.41
43	A"	1320	1268	0.30
44	A"	1246	1197	0.26
45	A"	1180	1133	0.02
46	A"	1125	1080	5.96
47	A"	1072	1030	1.19
48	A"	984	945	0.01
49	A"	874	840	0.79
50	A"	859	825	0.08
51	A"	743	714	1.65
52	A"	635	610	0.04
53	A"	414	397	0.00
54	A"	344	330	0.07
55	A"	242	233	0.00
56	A"	89	85	0.01
57	A"	39	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40722.5 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 39109.9 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/6-311G**

A	B	C
0.14665	0.02862	0.02560

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

Geometric Data calculated at HSEh1PBE/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	-2.831	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	-1.081	2.032	0.000
C9	-1.117	3.555	0.000
H10	0.394	-0.201	2.141
H11	0.393	-2.668	2.144
H12	0.392	-3.916	0.000
H13	0.393	-2.668	-2.144
H14	0.394	-0.201	-2.141
H15	0.879	1.859	0.879
H16	0.879	1.859	-0.879
H17	-1.613	1.646	-0.876
H18	-1.613	1.646	0.876
H19	-2.145	3.928	0.000
H20	-0.614	3.962	0.883
H21	-0.614	3.962	-0.883

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	2.7731	2.3967	1.3954	2.5227	3.3592	4.7073	1.0867	2.1471	3.3942	3.8584	3.3831	2.6650	3.3641	3.7424	3.1312	5.4448	4.8184	5.2394
C2	1.3901		1.3905	2.4023	2.7731	2.4236	3.8044	4.5753	6.0035	2.1470	1.0854	2.1519	3.3882	3.8598	4.0330	4.5265	4.7524	4.2865	6.6757	6.1826	6.5168
C3	2.4098	1.3905		1.3905	2.4098	2.8056	4.3104	5.0807	6.5618	3.3921	2.1504	1.0849	2.1504	3.3921	4.7975	4.7975	4.9818	4.9818	7.2180	6.9232	6.9232
C4	2.7731	2.4023	1.3905		1.3901	2.4236	3.8044	4.5753	6.0035	3.8598	3.3882	2.1519	1.0854	2.1470	4.5265	4.0330	4.2865	4.7524	6.6757	6.5168	6.1826
C5	2.3967	2.7731	2.4098	1.3901		1.3954	2.5227	3.3592	4.7073	3.3831	3.8584	3.3942	2.1471	1.0867	3.3641	2.6650	3.1312	3.7424	5.4448	5.2394	4.8184
C6	1.3954	2.4236	2.8056	2.4236	1.3954		1.5051	2.5287	3.8847	2.1485	3.4029	3.8906	3.4029	2.1485	2.1371	2.1371	2.7509	2.7509	4.6953	4.2054	4.2054
C7	2.5227	3.8044	4.3104	3.8044	2.5227	1.5051		1.5313	2.5407	2.7218	4.6687	5.3953	4.6687	2.7218	1.0960	1.0960	2.1533	2.1533	3.4936	2.8052	2.8052
C8	3.3592	4.5753	5.0807	4.5753	3.3592	2.5287	1.5313		1.5236	3.4274	5.3727	6.1282	5.3727	3.4274	2.1552	2.1552	1.0957	1.0957	2.1735	2.1727	2.1727
C9	4.7073	6.0035	6.5618	6.0035	4.7073	3.8847	2.5407	1.5236		4.5800	6.7537	7.6226	6.7537	4.5800	2.7630	2.7630	2.1588	2.1588	1.0933	1.0945	1.0945
H10	1.0867	2.1470	3.3921	3.8598	3.3831	2.1485	2.7218	3.4274	4.5800		2.4675	4.2886	4.9452	4.2828	2.4640	3.6882	4.0676	3.0062	5.2985	4.4637	5.2432
H11	2.1471	1.0854	2.1504	3.3882	3.8584	3.4029	4.6687	5.3727	6.7537	2.4675		2.4810	4.2883	4.9452	4.7258	5.4658	5.6357	4.9238	7.3854	6.8235	7.3577
H12	3.3942	2.1519	1.0849	2.1519	3.3942	3.8906	5.3953	6.1282	7.6226	4.2886	2.4810		2.4810	4.2886	5.8624	5.8624	5.9771	5.9771	8.2439	7.9910	7.9910
H13	3.8584	3.3882	2.1504	1.0854	2.1471	3.4029	4.6687	5.3727	6.7537	4.9452	4.2883	2.4810		2.4675	5.4658	4.7258	4.9238	5.6357	7.3854	7.3577	6.8235
H14	3.3831	3.8598	3.3921	2.1470	1.0867	2.1485	2.7218	3.4274	4.5800	4.2828	4.9452	4.2886	2.4675		3.6882	2.4640	3.0062	4.0676	5.2985	5.2432	4.4637
H15	2.6650	4.0330	4.7975	4.5265	3.3641	2.1371	1.0960	2.1552	2.7630	2.4640	4.7258	5.8624	5.4658	3.6882		1.7585	3.0559	2.5011	3.7677	2.5789	3.1237
H16	3.3641	4.5265	4.7975	4.0330	2.6650	2.1371	1.0960	2.1552	2.7630	3.6882	5.4658	5.8624	4.7258	2.4640	1.7585		2.5011	3.0559	3.7677	3.1237	2.5789
H17	3.7424	4.7524	4.9818	4.2865	3.1312	2.7509	2.1533	1.0957	2.1588	4.0676	5.6357	5.9771	4.9238	3.0062	3.0559	2.5011		1.7530	2.5015	3.0752	2.5218
H18	3.1312	4.2865	4.9818	4.7524	3.7424	2.7509	2.1533	1.0957	2.1588	3.0062	4.9238	5.9771	5.6357	4.0676	2.5011	3.0559	1.7530		2.5015	2.5218	3.0752
H19	5.4448	6.6757	7.2180	6.6757	5.4448	4.6953	3.4936	2.1735	1.0933	5.2985	7.3854	8.2439	7.3854	5.2985	3.7677	3.7677	2.5015	2.5015		1.7675	1.7675
H20	4.8184	6.1826	6.9232	6.5168	5.2394	4.2054	2.8052	2.1727	1.0945	4.4637	6.8235	7.9910	7.3577	5.2432	2.5789	3.1237	3.0752	2.5218	1.7675		1.7668
H21	5.2394	6.5168	6.9232	6.1826	4.8184	4.2054	2.8052	2.1727	1.0945	5.2432	7.3577	7.9910	6.8235	4.4637	3.1237	2.5789	2.5218	3.0752	1.7675	1.7668

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	120.138	C1	C2	H11	119.791
C1	C6	C5	118.360	C1	C6	C7	120.807
C2	C1	C6	120.936	C2	C1	H10	119.680
C2	C3	C4	119.494	C2	C3	H12	120.253
C3	C2	H11	120.071	C3	C4	C5	120.138
C3	C4	H13	120.071	C4	C3	H12	120.253
C4	C5	C6	120.936	C4	C5	H14	119.680
C5	C4	H13	119.791	C5	C6	C7	120.807
C6	C1	H10	119.383	C6	C5	H14	119.383
C6	C7	C8	112.767	C6	C7	H15	109.489
C6	C7	H16	109.489	C7	C8	C9	112.540
C7	C8	H17	108.977	C7	C8	H18	108.977
C8	C7	H15	109.109	C8	C7	H16	109.109
C8	C9	H19	111.254	C8	C9	H20	111.113
C8	C9	H21	111.113	C9	C8	H17	109.944
C9	C8	H18	109.944	H15	C7	H16	106.695
H17	C8	H18	106.256	H19	C9	H20	107.781
H19	C9	H21	107.781	H20	C9	H21	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.076
2	C	-0.101
3	C	-0.104
4	C	-0.101
5	C	-0.076
6	C	-0.107
7	C	-0.230
8	C	-0.247
9	C	-0.338
10	H	0.093
11	H	0.103
12	H	0.103
13	H	0.103
14	H	0.093
15	H	0.131
16	H	0.131
17	H	0.130
18	H	0.130
19	H	0.126
20	H	0.119
21	H	0.119

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

	x	y	z	Total
	-0.140	0.331	0.000	0.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.256	-0.148	0.000
y	-0.148	-52.136	0.000
z	0.000	0.000	-51.288

Traceless
	x	y	z
x	-7.544	-0.148	0.000
y	-0.148	3.136	0.000
z	0.000	0.000	4.408

Polar
3z²-r²	8.816
x²-y²	-7.120
xy	-0.148
xz	0.000
yz	0.000

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

	x	y	z
x	9.157	-1.102	0.000
y	-1.102	19.032	0.000
z	0.000	0.000	14.744

<r²> (average value of r²) Å²

<r²>	436.725
(<r²>)^1/2	20.898

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

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