CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-345.924483
Energy at 298.15K	-345.936649
HF Energy	-345.924483
Nuclear repulsion energy	407.921737

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3104	1.24
2	A'	3525	3098	4.21
3	A'	3508	3083	3.37
4	A'	3492	3069	0.17
5	A'	3394	2983	5.75
6	A'	3384	2974	0.25
7	A'	3357	2951	2.36
8	A'	1791	1575	5.32
9	A'	1711	1504	3.26
10	A'	1690	1486	0.44
11	A'	1671	1469	0.98
12	A'	1657	1456	21.65
13	A'	1592	1399	0.11
14	A'	1539	1353	1.52
15	A'	1437	1263	8.31
16	A'	1328	1168	1.09
17	A'	1277	1122	0.09
18	A'	1220	1072	5.76
19	A'	1158	1018	0.05
20	A'	1125	989	0.00
21	A'	1075	945	0.47
22	A'	1074	944	0.08
23	A'	1005	883	0.61
24	A'	984	865	1.97
25	A'	878	772	0.36
26	A'	807	709	15.08
27	A'	758	666	12.39
28	A'	624	548	2.54
29	A'	527	463	2.81
30	A'	323	284	0.05
31	A'	292	256	0.23
32	A'	108	95	0.17
33	A"	3533	3105	2.24
34	A"	3514	3089	9.35
35	A"	3507	3082	1.20
36	A"	3500	3076	0.17
37	A"	3492	3069	0.07
38	A"	1768	1554	0.88
39	A"	1701	1495	4.15
40	A"	1603	1409	12.83
41	A"	1453	1277	0.17
42	A"	1436	1262	0.00
43	A"	1395	1226	0.00
44	A"	1356	1192	0.00
45	A"	1256	1104	0.02
46	A"	1208	1062	1.65
47	A"	1155	1015	0.08
48	A"	1059	931	0.00
49	A"	959	843	0.32
50	A"	923	812	0.01
51	A"	804	707	5.12
52	A"	662	582	0.03
53	A"	432	380	0.00
54	A"	346	305	0.11
55	A"	236	207	0.00
56	A"	83	73	0.00
57	A"	27	24	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44625.8 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 39221.7 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 mPW1PW91/STO-3G

A	B	C
0.14380	0.02801	0.02506

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.756	1.213
C2	0.389	-2.161	1.215
C3	0.388	-2.868	0.000
C4	0.389	-2.161	-1.215
C5	0.389	-0.756	-1.213
C6	0.390	-0.034	0.000
C7	0.360	1.502	0.000
C8	-1.093	2.066	0.000
C9	-1.119	3.612	0.000
H10	0.394	-0.211	2.168
H11	0.392	-2.706	2.169
H12	0.389	-3.967	0.000
H13	0.392	-2.706	-2.169
H14	0.394	-0.211	-2.168
H15	0.893	1.881	0.889
H16	0.893	1.881	-0.889
H17	-1.629	1.687	-0.887
H18	-1.629	1.687	0.887
H19	-2.156	3.981	0.000
H20	-0.612	4.011	0.890
H21	-0.612	4.011	-0.890

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		1.4045	2.4353	2.8050	2.4265	1.4120	2.5634	3.4106	4.7775	1.0992	2.1715	3.4320	3.9043	3.4245	2.7046	3.4102	3.8016	3.1857	5.5122	4.8824	5.3064
C2	1.4045		1.4056	2.4297	2.8050	2.4495	3.8588	4.6407	6.0886	2.1703	1.0993	2.1765	3.4279	3.9042	4.0862	4.5845	4.8264	4.3572	6.7578	6.2613	6.5978
C3	2.4353	1.4056		1.4056	2.4353	2.8340	4.3695	5.1511	6.6524	3.4290	2.1755	1.0989	2.1755	3.4290	4.8577	4.8577	5.0597	5.0597	7.3056	7.0084	7.0084
C4	2.8050	2.4297	1.4056		1.4045	2.4495	3.8588	4.6407	6.0886	3.9042	3.4279	2.1765	1.0993	2.1703	4.5845	4.0862	4.3572	4.8264	6.7578	6.5978	6.2613
C5	2.4265	2.8050	2.4353	1.4045		1.4120	2.5634	3.4106	4.7775	3.4245	3.9043	3.4320	2.1715	1.0992	3.4102	2.7046	3.1857	3.8016	5.5122	5.3064	4.8824
C6	1.4120	2.4495	2.8340	2.4495	1.4120		1.5358	2.5706	3.9455	2.1747	3.4419	3.9328	3.4419	2.1747	2.1703	2.1703	2.7974	2.7974	4.7536	4.2616	4.2616
C7	2.5634	3.8588	4.3695	3.8588	2.5634	1.5358		1.5587	2.5770	2.7625	4.7340	5.4684	4.7340	2.7625	1.1036	1.1036	2.1862	2.1862	3.5319	2.8350	2.8350
C8	3.4106	4.6407	5.1511	4.6407	3.4106	2.5706	1.5587		1.5459	3.4772	5.4480	6.2120	5.4480	3.4772	2.1832	2.1832	1.1037	1.1037	2.1899	2.1929	2.1929
C9	4.7775	6.0886	6.6524	6.0886	4.7775	3.9455	2.5770	1.5459		4.6473	6.8483	7.7269	6.8483	4.6473	2.7987	2.7987	2.1798	2.1798	1.1000	1.1000	1.1000
H10	1.0992	2.1703	3.4290	3.9042	3.4245	2.1747	2.7625	3.4772	4.6473		2.4951	4.3365	5.0035	4.3351	2.5019	3.7374	4.1258	3.0551	5.3633	4.5244	5.3093
H11	2.1715	1.0993	2.1755	3.4279	3.9043	3.4419	4.7340	5.4480	6.8483	2.4951		2.5092	4.3389	5.0035	4.7887	5.5359	5.7202	5.0026	7.4770	6.9113	7.4493
H12	3.4320	2.1765	1.0989	2.1765	3.4320	3.9328	5.4684	6.2120	7.7269	4.3365	2.5092		2.5092	4.3365	5.9364	5.9364	6.0682	6.0682	8.3449	8.0899	8.0899
H13	3.9043	3.4279	2.1755	1.0993	2.1715	3.4419	4.7340	5.4480	6.8483	5.0035	4.3389	2.5092		2.4951	5.5359	4.7887	5.0026	5.7202	7.4770	7.4493	6.9113
H14	3.4245	3.9042	3.4290	2.1703	1.0992	2.1747	2.7625	3.4772	4.6473	4.3351	5.0035	4.3365	2.4951		3.7374	2.5019	3.0551	4.1258	5.3633	5.3093	4.5244
H15	2.7046	4.0862	4.8577	4.5845	3.4102	2.1703	1.1036	2.1832	2.7987	2.5019	4.7887	5.9364	5.5359	3.7374		1.7781	3.0907	2.5296	3.8065	2.6081	3.1573
H16	3.4102	4.5845	4.8577	4.0862	2.7046	2.1703	1.1036	2.1832	2.7987	3.7374	5.5359	5.9364	4.7887	2.5019	1.7781		2.5296	3.0907	3.8065	3.1573	2.6081
H17	3.8016	4.8264	5.0597	4.3572	3.1857	2.7974	2.1862	1.1037	2.1798	4.1258	5.7202	6.0682	5.0026	3.0551	3.0907	2.5296		1.7735	2.5150	3.0980	2.5376
H18	3.1857	4.3572	5.0597	4.8264	3.8016	2.7974	2.1862	1.1037	2.1798	3.0551	5.0026	6.0682	5.7202	4.1258	2.5296	3.0907	1.7735		2.5150	2.5376	3.0980
H19	5.5122	6.7578	7.3056	6.7578	5.5122	4.7536	3.5319	2.1899	1.1000	5.3633	7.4770	8.3449	7.4770	5.3633	3.8065	3.8065	2.5150	2.5150		1.7821	1.7821
H20	4.8824	6.2613	7.0084	6.5978	5.3064	4.2616	2.8350	2.1929	1.1000	4.5244	6.9113	8.0899	7.4493	5.3093	2.6081	3.1573	3.0980	2.5376	1.7821		1.7806
H21	5.3064	6.5978	7.0084	6.2613	4.8824	4.2616	2.8350	2.1929	1.1000	5.3093	7.4493	8.0899	6.9113	4.5244	3.1573	2.6081	2.5376	3.0980	1.7821	1.7806

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	120.132	C1	C2	H11	119.794
C1	C6	C5	118.455	C1	C6	C7	120.765
C2	C1	C6	120.839	C2	C1	H10	119.686
C2	C3	C4	119.604	C2	C3	H12	120.198
C3	C2	H11	120.075	C3	C4	C5	120.132
C3	C4	H13	120.075	C4	C3	H12	120.198
C4	C5	C6	120.839	C4	C5	H14	119.686
C5	C4	H13	119.794	C5	C6	C7	120.765
C6	C1	H10	119.474	C6	C5	H14	119.474
C6	C7	C8	112.341	C6	C7	H15	109.537
C6	C7	H16	109.537	C7	C8	C9	112.208
C7	C8	H17	109.205	C7	C8	H18	109.205
C8	C7	H15	108.981	C8	C7	H16	108.981
C8	C9	H19	110.591	C8	C9	H20	110.830
C8	C9	H21	110.830	C9	C8	H17	109.580
C9	C8	H18	109.580	H15	C7	H16	107.333
H17	C8	H18	106.919	H19	C9	H20	108.206
H19	C9	H21	108.206	H20	C9	H21	108.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.085
3	C	-0.087
4	C	-0.085
5	C	-0.089
6	C	0.001
7	C	-0.144
8	C	-0.134
9	C	-0.231
10	H	0.079
11	H	0.082
12	H	0.082
13	H	0.082
14	H	0.079
15	H	0.078
16	H	0.078
17	H	0.076
18	H	0.076
19	H	0.078
20	H	0.076
21	H	0.076

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

	x	y	z	Total
	-0.105	0.384	0.000	0.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.409	0.018	0.000
y	0.018	-48.991	0.000
z	0.000	0.000	-48.510

Traceless
	x	y	z
x	-4.659	0.018	0.000
y	0.018	1.969	0.000
z	0.000	0.000	2.690

Polar
3z²-r²	5.380
x²-y²	-4.418
xy	0.018
xz	0.000
yz	0.000

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

	x	y	z
x	3.378	-0.518	0.000
y	-0.518	11.006	0.000
z	0.000	0.000	8.817

<r²> (average value of r²) Å²

<r²>	442.820
(<r²>)^1/2	21.043

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

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

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