CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-349.837530
Energy at 298.15K	-349.849828
HF Energy	-349.837530
Nuclear repulsion energy	410.002288

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3087	16.34
2	A'	3103	3065	3.81
3	A'	3087	3049	10.43
4	A'	3038	3001	30.47
5	A'	2965	2929	68.12
6	A'	2960	2924	12.05
7	A'	2950	2914	6.78
8	A'	1602	1583	7.88
9	A'	1484	1466	13.06
10	A'	1457	1439	7.71
11	A'	1441	1424	0.24
12	A'	1430	1413	0.34
13	A'	1357	1340	1.82
14	A'	1323	1307	2.42
15	A'	1264	1249	0.39
16	A'	1195	1181	1.12
17	A'	1166	1152	0.19
18	A'	1077	1064	7.94
19	A'	1030	1017	3.18
20	A'	1026	1013	1.14
21	A'	993	981	0.08
22	A'	958	947	0.04
23	A'	899	888	0.18
24	A'	876	865	1.98
25	A'	805	795	0.44
26	A'	741	732	23.42
27	A'	693	685	41.81
28	A'	579	572	4.73
29	A'	492	486	8.72
30	A'	301	297	0.04
31	A'	267	264	0.51
32	A'	100	99	0.30
33	A"	3112	3074	31.23
34	A"	3088	3050	6.40
35	A"	3030	2994	47.68
36	A"	3003	2966	12.96
37	A"	2980	2944	0.52
38	A"	1583	1563	0.82
39	A"	1446	1429	3.52
40	A"	1441	1424	9.03
41	A"	1346	1330	0.14
42	A"	1315	1299	0.40
43	A"	1276	1261	0.31
44	A"	1205	1191	0.26
45	A"	1146	1132	0.02
46	A"	1090	1077	5.20
47	A"	1036	1024	1.21
48	A"	939	928	0.01
49	A"	846	836	0.69
50	A"	825	815	0.06
51	A"	721	713	1.69
52	A"	615	608	0.02
53	A"	398	393	0.00
54	A"	332	328	0.08
55	A"	232	229	0.01
56	A"	84	83	0.02
57	A"	33	32	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39450.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 38973.3 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 PBEPBE/Def2TZVPP

A	B	C
0.14543	0.02832	0.02533

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	-0.745	1.203
C2	0.396	-2.142	1.207
C3	0.394	-2.845	0.000
C4	0.396	-2.142	-1.207
C5	0.396	-0.745	-1.203
C6	0.392	-0.024	0.000
C7	0.344	1.486	0.000
C8	-1.092	2.043	0.000
C9	-1.136	3.572	0.000
H10	0.405	-0.201	2.151
H11	0.403	-2.683	2.154
H12	0.399	-3.936	0.000
H13	0.403	-2.683	-2.154
H14	0.405	-0.201	-2.151
H15	0.878	1.873	0.883
H16	0.878	1.873	-0.883
H17	-1.626	1.650	-0.880
H18	-1.626	1.650	0.880
H19	-2.170	3.945	0.000
H20	-0.632	3.983	0.887
H21	-0.632	3.983	-0.887

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		1.3968	2.4208	2.7854	2.4065	1.4026	2.5352	3.3811	4.7364	1.0926	2.1585	3.4107	3.8766	3.3981	2.6812	3.3823	3.7636	3.1512	5.4796	4.8488	5.2707
C2	1.3968		1.3968	2.4130	2.7854	2.4371	3.8234	4.6019	6.0376	2.1580	1.0912	2.1625	3.4040	3.8779	4.0566	4.5518	4.7771	4.3098	6.7147	6.2187	6.5539
C3	2.4208	1.3968		1.3968	2.4208	2.8213	4.3317	5.1090	6.5977	3.4086	2.1604	1.0908	2.1604	3.4086	4.8249	4.8249	5.0068	5.0068	7.2584	6.9620	6.9620
C4	2.7854	2.4130	1.3968		1.3968	2.4371	3.8234	4.6019	6.0376	3.8779	3.4040	2.1625	1.0912	2.1580	4.5518	4.0566	4.3098	4.7771	6.7147	6.5539	6.2187
C5	2.4065	2.7854	2.4208	1.3968		1.4026	2.5352	3.3811	4.7364	3.3981	3.8766	3.4107	2.1585	1.0926	3.3823	2.6812	3.1512	3.7636	5.4796	5.2707	4.8488
C6	1.4026	2.4371	2.8213	2.4371	1.4026		1.5109	2.5444	3.9077	2.1584	3.4217	3.9121	3.4217	2.1584	2.1485	2.1485	2.7660	2.7660	4.7242	4.2302	4.2302
C7	2.5352	3.8234	4.3317	3.8234	2.5352	1.5109		1.5403	2.5583	2.7346	4.6927	5.4225	4.6927	2.7346	1.1021	1.1021	2.1640	2.1640	3.5169	2.8243	2.8243
C8	3.3811	4.6019	5.1090	4.6019	3.3811	2.5444	1.5403		1.5302	3.4499	5.4039	6.1620	5.4039	3.4499	2.1651	2.1651	1.1014	1.1014	2.1866	2.1825	2.1825
C9	4.7364	6.0376	6.5977	6.0376	4.7364	3.9077	2.5583	1.5302		4.6089	6.7921	7.6639	6.7921	4.6089	2.7791	2.7791	2.1696	2.1696	1.0987	1.0999	1.0999
H10	1.0926	2.1580	3.4086	3.8779	3.3981	2.1584	2.7346	3.4499	4.6089		2.4812	4.3100	4.9691	4.3022	2.4770	3.7061	4.0912	3.0279	5.3336	4.4925	5.2741
H11	2.1585	1.0912	2.1604	3.4040	3.8766	3.4217	4.6927	5.4039	6.7921	2.4812		2.4924	4.3084	4.9691	4.7536	5.4961	5.6653	4.9512	7.4286	6.8636	7.3995
H12	3.4107	2.1625	1.0908	2.1625	3.4107	3.9121	5.4225	6.1620	7.6639	4.3100	2.4924		2.4924	4.3100	5.8957	5.8957	6.0071	6.0071	8.2894	8.0353	8.0353
H13	3.8766	3.4040	2.1604	1.0912	2.1585	3.4217	4.6927	5.4039	6.7921	4.9691	4.3084	2.4924		2.4812	5.4961	4.7536	4.9512	5.6653	7.4286	7.3995	6.8636
H14	3.3981	3.8779	3.4086	2.1580	1.0926	2.1584	2.7346	3.4499	4.6089	4.3022	4.9691	4.3100	2.4812		3.7061	2.4770	3.0279	4.0912	5.3336	5.2741	4.4925
H15	2.6812	4.0566	4.8249	4.5518	3.3823	2.1485	1.1021	2.1651	2.7791	2.4770	4.7536	5.8957	5.4961	3.7061		1.7664	3.0702	2.5135	3.7895	2.5946	3.1410
H16	3.3823	4.5518	4.8249	4.0566	2.6812	2.1485	1.1021	2.1651	2.7791	3.7061	5.4961	5.8957	4.7536	2.4770	1.7664		2.5135	3.0702	3.7895	3.1410	2.5946
H17	3.7636	4.7771	5.0068	4.3098	3.1512	2.7660	2.1640	1.1014	2.1696	4.0912	5.6653	6.0071	4.9512	3.0279	3.0702	2.5135		1.7596	2.5170	3.0903	2.5354
H18	3.1512	4.3098	5.0068	4.7771	3.7636	2.7660	2.1640	1.1014	2.1696	3.0279	4.9512	6.0071	5.6653	4.0912	2.5135	3.0702	1.7596		2.5170	2.5354	3.0903
H19	5.4796	6.7147	7.2584	6.7147	5.4796	4.7242	3.5169	2.1866	1.0987	5.3336	7.4286	8.2894	7.4286	5.3336	3.7895	3.7895	2.5170	2.5170		1.7755	1.7755
H20	4.8488	6.2187	6.9620	6.5539	5.2707	4.2302	2.8243	2.1825	1.0999	4.4925	6.8636	8.0353	7.3995	5.2741	2.5946	3.1410	3.0903	2.5354	1.7755		1.7742
H21	5.2707	6.5539	6.9620	6.2187	4.8488	4.2302	2.8243	2.1825	1.0999	5.2741	7.3995	8.0353	6.8636	4.4925	3.1410	2.5946	2.5354	3.0903	1.7755	1.7742

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	120.121	C1	C2	H11	119.850
C1	C6	C5	118.161	C1	C6	C7	120.908
C2	C1	C6	121.052	C2	C1	H10	119.695
C2	C3	C4	119.491	C2	C3	H12	120.254
C3	C2	H11	120.028	C3	C4	C5	120.121
C3	C4	H13	120.028	C4	C3	H12	120.254
C4	C5	C6	121.052	C4	C5	H14	119.695
C5	C4	H13	119.850	C5	C6	C7	120.908
C6	C1	H10	119.252	C6	C5	H14	119.252
C6	C7	C8	112.999	C6	C7	H15	109.630
C6	C7	H16	109.630	C7	C8	C9	112.856
C7	C8	H17	108.870	C7	C8	H18	108.870
C8	C7	H15	108.922	C8	C7	H16	108.922
C8	C9	H19	111.499	C8	C9	H20	111.103
C8	C9	H21	111.103	C9	C8	H17	109.990
C9	C8	H18	109.990	H15	C7	H16	106.528
H17	C8	H18	106.027	H19	C9	H20	107.716
H19	C9	H21	107.716	H20	C9	H21	107.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.111
3	C	-0.117
4	C	-0.111
5	C	-0.169
6	C	0.117
7	C	-0.077
8	C	-0.090
9	C	-0.253
10	H	0.093
11	H	0.108
12	H	0.109
13	H	0.108
14	H	0.093
15	H	0.057
16	H	0.057
17	H	0.064
18	H	0.064
19	H	0.082
20	H	0.073
21	H	0.073

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

	x	y	z	Total
	-0.155	0.400	0.000	0.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.418	-0.149	0.000
y	-0.149	-53.195	0.000
z	0.000	0.000	-52.288

Traceless
	x	y	z
x	-6.677	-0.149	0.000
y	-0.149	2.658	0.000
z	0.000	0.000	4.019

Polar
3z²-r²	8.038
x²-y²	-6.223
xy	-0.149
xz	0.000
yz	0.000

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

	x	y	z
x	11.075	-1.294	0.000
y	-1.294	21.047	0.000
z	0.000	0.000	16.036

<r²> (average value of r²) Å²

<r²>	441.434
(<r²>)^1/2	21.010

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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