CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-349.826678
Energy at 298.15K	-349.839263
HF Energy	-349.826678
Nuclear repulsion energy	412.035012

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3081	21.72
2	A'	3192	3060	6.93
3	A'	3176	3045	11.45
4	A'	3125	2995	40.24
5	A'	3053	2926	64.78
6	A'	3046	2920	32.03
7	A'	3041	2915	3.37
8	A'	1681	1612	6.86
9	A'	1545	1481	15.22
10	A'	1521	1458	10.98
11	A'	1506	1443	0.71
12	A'	1495	1433	0.22
13	A'	1420	1361	3.91
14	A'	1392	1334	0.94
15	A'	1317	1263	0.29
16	A'	1241	1189	0.13
17	A'	1208	1158	0.16
18	A'	1124	1077	8.80
19	A'	1070	1026	0.99
20	A'	1063	1019	3.18
21	A'	1023	981	0.19
22	A'	993	952	0.03
23	A'	927	889	0.04
24	A'	909	871	2.76
25	A'	833	798	0.47
26	A'	765	734	30.05
27	A'	716	686	47.93
28	A'	599	574	5.53
29	A'	509	488	10.12
30	A'	312	299	0.01
31	A'	278	267	0.71
32	A'	103	99	0.41
33	A"	3202	3069	43.03
34	A"	3178	3046	7.00
35	A"	3120	2990	66.03
36	A"	3095	2966	11.18
37	A"	3072	2945	0.69
38	A"	1659	1590	1.20
39	A"	1513	1450	7.94
40	A"	1499	1437	8.98
41	A"	1377	1320	0.12
42	A"	1366	1309	0.40
43	A"	1333	1277	0.25
44	A"	1256	1204	0.31
45	A"	1185	1136	0.02
46	A"	1130	1083	5.67
47	A"	1079	1034	1.42
48	A"	967	926	0.01
49	A"	878	841	0.79
50	A"	855	820	0.05
51	A"	743	712	1.82
52	A"	635	609	0.05
53	A"	414	397	0.00
54	A"	345	330	0.09
55	A"	243	233	0.00
56	A"	89	85	0.01
57	A"	38	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40832.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 39138.0 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/6-311G*

A	B	C
0.14665	0.02862	0.02561

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

Geometric Data calculated at PBE1PBE/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	-2.832	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	-1.080	2.032	0.000
C9	-1.116	3.555	0.000
H10	0.393	-0.201	2.142
H11	0.393	-2.669	2.145
H12	0.391	-3.918	0.000
H13	0.393	-2.669	-2.145
H14	0.393	-0.201	-2.142
H15	0.881	1.861	0.878
H16	0.881	1.861	-0.878
H17	-1.614	1.646	-0.876
H18	-1.614	1.646	0.876
H19	-2.143	3.928	0.000
H20	-0.614	3.963	0.883
H21	-0.614	3.963	-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		1.3903	2.4099	2.7729	2.3962	1.3954	2.5230	3.3586	4.7061	1.0878	2.1481	3.3954	3.8594	3.3839	2.6674	3.3650	3.7420	3.1313	5.4443	4.8199	5.2404
C2	1.3903		1.3906	2.4023	2.7729	2.4241	3.8050	4.5750	6.0026	2.1474	1.0865	2.1530	3.3893	3.8607	4.0354	4.5281	4.7523	4.2867	6.6755	6.1843	6.5182
C3	2.4099	1.3906		1.3906	2.4099	2.8063	4.3111	5.0806	6.5610	3.3928	2.1514	1.0860	2.1514	3.3928	4.7997	4.7997	4.9820	4.9820	7.2181	6.9250	6.9250
C4	2.7729	2.4023	1.3906		1.3903	2.4241	3.8050	4.5750	6.0026	3.8607	3.3893	2.1530	1.0865	2.1474	4.5281	4.0354	4.2867	4.7523	6.6755	6.5182	6.1843
C5	2.3962	2.7729	2.4099	1.3903		1.3954	2.5230	3.3586	4.7061	3.3839	3.8594	3.3954	2.1481	1.0878	3.3650	2.6674	3.1313	3.7420	5.4443	5.2404	4.8199
C6	1.3954	2.4241	2.8063	2.4241	1.3954		1.5052	2.5279	3.8832	2.1496	3.4042	3.8923	3.4042	2.1496	2.1385	2.1385	2.7509	2.7509	4.6946	4.2064	4.2064
C7	2.5230	3.8050	4.3111	3.8050	2.5230	1.5052		1.5308	2.5392	2.7230	4.6701	5.3972	4.6701	2.7230	1.0962	1.0962	2.1540	2.1540	3.4928	2.8060	2.8060
C8	3.3586	4.5750	5.0806	4.5750	3.3586	2.5279	1.5308		1.5230	3.4275	5.3731	6.1292	5.3731	3.4275	2.1555	2.1555	1.0959	1.0959	2.1736	2.1739	2.1739
C9	4.7061	6.0026	6.5610	6.0026	4.7061	3.8832	2.5392	1.5230		4.5795	6.7534	7.6229	6.7534	4.5795	2.7614	2.7614	2.1586	2.1586	1.0934	1.0946	1.0946
H10	1.0878	2.1474	3.3928	3.8607	3.3839	2.1496	2.7230	3.4275	4.5795		2.4679	4.2901	4.9471	4.2849	2.4674	3.6896	4.0679	3.0070	5.2984	4.4656	5.2447
H11	2.1481	1.0865	2.1514	3.3893	3.8594	3.4042	4.6701	5.3731	6.7534	2.4679		2.4823	4.2904	4.9471	4.7290	5.4679	5.6363	4.9246	7.3859	6.8257	7.3598
H12	3.3954	2.1530	1.0860	2.1530	3.3954	3.8923	5.3972	6.1292	7.6229	4.2901	2.4823		2.4823	4.2901	5.8657	5.8657	5.9783	5.9783	8.2451	7.9938	7.9938
H13	3.8594	3.3893	2.1514	1.0865	2.1481	3.4042	4.6701	5.3731	6.7534	4.9471	4.2904	2.4823		2.4679	5.4679	4.7290	4.9246	5.6363	7.3859	7.3598	6.8257
H14	3.3839	3.8607	3.3928	2.1474	1.0878	2.1496	2.7230	3.4275	4.5795	4.2849	4.9471	4.2901	2.4679		3.6896	2.4674	3.0070	4.0679	5.2984	5.2447	4.4656
H15	2.6674	4.0354	4.7997	4.5281	3.3650	2.1385	1.0962	2.1555	2.7614	2.4674	4.7290	5.8657	5.4679	3.6896		1.7562	3.0570	2.5037	3.7668	2.5794	3.1232
H16	3.3650	4.5281	4.7997	4.0354	2.6674	2.1385	1.0962	2.1555	2.7614	3.6896	5.4679	5.8657	4.7290	2.4674	1.7562		2.5037	3.0570	3.7668	3.1232	2.5794
H17	3.7420	4.7523	4.9820	4.2867	3.1313	2.7509	2.1540	1.0959	2.1586	4.0679	5.6363	5.9783	4.9246	3.0070	3.0570	2.5037		1.7518	2.5014	3.0763	2.5240
H18	3.1313	4.2867	4.9820	4.7523	3.7420	2.7509	2.1540	1.0959	2.1586	3.0070	4.9246	5.9783	5.6363	4.0679	2.5037	3.0570	1.7518		2.5014	2.5240	3.0763
H19	5.4443	6.6755	7.2181	6.6755	5.4443	4.6946	3.4928	2.1736	1.0934	5.2984	7.3859	8.2451	7.3859	5.2984	3.7668	3.7668	2.5014	2.5014		1.7663	1.7663
H20	4.8199	6.1843	6.9250	6.5182	5.2404	4.2064	2.8060	2.1739	1.0946	4.4656	6.8257	7.9938	7.3598	5.2447	2.5794	3.1232	3.0763	2.5240	1.7663		1.7657
H21	5.2404	6.5182	6.9250	6.1843	4.8199	4.2064	2.8060	2.1739	1.0946	5.2447	7.3598	7.9938	6.8257	4.4656	3.1232	2.5794	2.5240	3.0763	1.7663	1.7657

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	120.133	C1	C2	H11	119.791
C1	C6	C5	118.324	C1	C6	C7	120.825
C2	C1	C6	120.963	C2	C1	H10	119.631
C2	C3	C4	119.483	C2	C3	H12	120.258
C3	C2	H11	120.076	C3	C4	C5	120.133
C3	C4	H13	120.076	C4	C3	H12	120.258
C4	C5	C6	120.963	C4	C5	H14	119.631
C5	C4	H13	119.791	C5	C6	C7	120.825
C6	C1	H10	119.405	C6	C5	H14	119.405
C6	C7	C8	112.737	C6	C7	H15	109.573
C6	C7	H16	109.573	C7	C8	C9	112.509
C7	C8	H17	109.056	C7	C8	H18	109.056
C8	C7	H15	109.153	C8	C7	H16	109.153
C8	C9	H19	111.301	C8	C9	H20	111.254
C8	C9	H21	111.254	C9	C8	H17	109.950
C9	C8	H18	109.950	H15	C7	H16	106.456
H17	C8	H18	106.112	H19	C9	H20	107.660
H19	C9	H21	107.660	H20	C9	H21	107.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.210
2	C	-0.202
3	C	-0.204
4	C	-0.202
5	C	-0.210
6	C	0.066
7	C	-0.529
8	C	-0.423
9	C	-0.667
10	H	0.195
11	H	0.201
12	H	0.201
13	H	0.201
14	H	0.195
15	H	0.231
16	H	0.231
17	H	0.227
18	H	0.227
19	H	0.227
20	H	0.222
21	H	0.222

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

	x	y	z	Total
	-0.134	0.295	0.000	0.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.526	-0.123	0.000
y	-0.123	-52.132	0.000
z	0.000	0.000	-51.113

Traceless
	x	y	z
x	-7.903	-0.123	0.000
y	-0.123	3.188	0.000
z	0.000	0.000	4.716

Polar
3z²-r²	9.432
x²-y²	-7.394
xy	-0.123
xz	0.000
yz	0.000

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

	x	y	z
x	8.957	-1.061	0.000
y	-1.061	18.769	0.000
z	0.000	0.000	14.594

<r²> (average value of r²) Å²

<r²>	436.741
(<r²>)^1/2	20.898

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

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