CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-349.827395
Energy at 298.15K	-349.839723
HF Energy	-349.827395
Nuclear repulsion energy	409.993668

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3099	17.71
2	A'	3099	3077	4.26
3	A'	3083	3062	10.65
4	A'	3035	3014	32.01
5	A'	2964	2943	67.25
6	A'	2959	2939	13.65
7	A'	2949	2929	7.16
8	A'	1602	1591	7.45
9	A'	1484	1473	13.19
10	A'	1457	1447	7.29
11	A'	1441	1431	0.24
12	A'	1430	1420	0.34
13	A'	1355	1346	1.69
14	A'	1322	1312	2.37
15	A'	1263	1254	0.47
16	A'	1194	1186	1.07
17	A'	1166	1158	0.19
18	A'	1076	1068	8.11
19	A'	1029	1022	3.74
20	A'	1024	1016	0.31
21	A'	993	986	0.11
22	A'	962	955	0.04
23	A'	897	891	0.19
24	A'	874	868	2.01
25	A'	804	798	0.42
26	A'	741	736	21.86
27	A'	694	689	39.73
28	A'	579	575	4.61
29	A'	492	488	8.07
30	A'	300	298	0.04
31	A'	267	265	0.50
32	A'	100	99	0.28
33	A"	3107	3086	33.99
34	A"	3084	3063	6.51
35	A"	3028	3007	49.94
36	A"	3001	2980	12.80
37	A"	2978	2958	0.61
38	A"	1583	1572	0.84
39	A"	1446	1436	3.60
40	A"	1441	1431	9.01
41	A"	1345	1335	0.15
42	A"	1314	1305	0.42
43	A"	1276	1267	0.30
44	A"	1206	1197	0.27
45	A"	1146	1138	0.03
46	A"	1090	1083	5.09
47	A"	1036	1029	1.10
48	A"	940	934	0.01
49	A"	846	840	0.69
50	A"	825	819	0.06
51	A"	721	716	1.75
52	A"	615	611	0.03
53	A"	399	396	0.00
54	A"	332	329	0.08
55	A"	232	230	0.01
56	A"	84	83	0.02
57	A"	33	33	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39427.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 39155.1 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/cc-pVTZ

A	B	C
0.14547	0.02831	0.02532

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.747	1.204
C2	0.389	-2.144	1.207
C3	0.388	-2.848	0.000
C4	0.389	-2.144	-1.207
C5	0.389	-0.747	-1.204
C6	0.388	-0.028	0.000
C7	0.348	1.484	0.000
C8	-1.084	2.049	0.000
C9	-1.116	3.580	0.000
H10	0.395	-0.205	2.152
H11	0.394	-2.684	2.155
H12	0.392	-3.939	0.000
H13	0.394	-2.684	-2.155
H14	0.395	-0.205	-2.152
H15	0.883	1.866	0.883
H16	0.883	1.866	-0.883
H17	-1.621	1.664	-0.880
H18	-1.621	1.664	0.880
H19	-2.147	3.958	0.000
H20	-0.610	3.987	0.887
H21	-0.610	3.987	-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		1.3971	2.4217	2.7863	2.4077	1.4026	2.5357	3.3822	4.7367	1.0924	2.1580	3.4113	3.8773	3.3995	2.6788	3.3807	3.7678	3.1556	5.4788	4.8486	5.2707
C2	1.3971		1.3973	2.4138	2.7863	2.4366	3.8241	4.6056	6.0403	2.1573	1.0910	2.1628	3.4049	3.8786	4.0535	4.5492	4.7851	4.3184	6.7174	6.2201	6.5553
C3	2.4217	1.3973		1.3973	2.4217	2.8210	4.3328	5.1142	6.6019	3.4087	2.1611	1.0905	2.1611	3.4087	4.8219	4.8219	5.0172	5.0172	7.2632	6.9645	6.9645
C4	2.7863	2.4138	1.3973		1.3971	2.4366	3.8241	4.6056	6.0403	3.8786	3.4049	2.1628	1.0910	2.1573	4.5492	4.0535	4.3184	4.7851	6.7174	6.5553	6.2201
C5	2.4077	2.7863	2.4217	1.3971		1.4026	2.5357	3.3822	4.7367	3.3995	3.8773	3.4113	2.1580	1.0924	3.3807	2.6788	3.1556	3.7678	5.4788	5.2707	4.8486
C6	1.4026	2.4366	2.8210	2.4366	1.4026		1.5122	2.5456	3.9081	2.1594	3.4208	3.9115	3.4208	2.1594	2.1473	2.1473	2.7697	2.7697	4.7232	4.2305	4.2305
C7	2.5357	3.8241	4.3328	3.8241	2.5357	1.5122		1.5397	2.5561	2.7363	4.6927	5.4234	4.6927	2.7363	1.1011	1.1011	2.1643	2.1643	3.5133	2.8226	2.8226
C8	3.3822	4.6056	5.1142	4.6056	3.3822	2.5456	1.5397		1.5310	3.4500	5.4070	6.1675	5.4070	3.4500	2.1646	2.1646	1.1006	1.1006	2.1846	2.1834	2.1834
C9	4.7367	6.0403	6.6019	6.0403	4.7367	3.9081	2.5561	1.5310		4.6086	6.7943	7.6685	6.7943	4.6086	2.7772	2.7772	2.1683	2.1683	1.0983	1.0994	1.0994
H10	1.0924	2.1573	3.4087	3.8786	3.3995	2.1594	2.7363	3.4500	4.6086		2.4793	4.3098	4.9696	4.3042	2.4773	3.7068	4.0931	3.0293	5.3314	4.4924	5.2743
H11	2.1580	1.0910	2.1611	3.4049	3.8773	3.4208	4.6927	5.4070	6.7943	2.4793		2.4936	4.3098	4.9696	4.7498	5.4931	5.6727	4.9591	7.4310	6.8644	7.4004
H12	3.4113	2.1628	1.0905	2.1628	3.4113	3.9115	5.4234	6.1675	7.6685	4.3098	2.4936		2.4936	4.3098	5.8923	5.8923	6.0182	6.0182	8.2951	8.0380	8.0380
H13	3.8773	3.4049	2.1611	1.0910	2.1580	3.4208	4.6927	5.4070	6.7943	4.9696	4.3098	2.4936		2.4793	5.4931	4.7498	4.9591	5.6727	7.4310	7.4004	6.8644
H14	3.3995	3.8786	3.4087	2.1573	1.0924	2.1594	2.7363	3.4500	4.6086	4.3042	4.9696	4.3098	2.4793		3.7068	2.4773	3.0293	4.0931	5.3314	5.2743	4.4924
H15	2.6788	4.0535	4.8219	4.5492	3.3807	2.1473	1.1011	2.1646	2.7772	2.4773	4.7498	5.8923	5.4931	3.7068		1.7665	3.0697	2.5127	3.7866	2.5936	3.1401
H16	3.3807	4.5492	4.8219	4.0535	2.6788	2.1473	1.1011	2.1646	2.7772	3.7068	5.4931	5.8923	4.7498	2.4773	1.7665		2.5127	3.0697	3.7866	3.1401	2.5936
H17	3.7678	4.7851	5.0172	4.3184	3.1556	2.7697	2.1643	1.1006	2.1683	4.0931	5.6727	6.0182	4.9591	3.0293	3.0697	2.5127		1.7603	2.5128	3.0893	2.5339
H18	3.1556	4.3184	5.0172	4.7851	3.7678	2.7697	2.1643	1.1006	2.1683	3.0293	4.9591	6.0182	5.6727	4.0931	2.5127	3.0697	1.7603		2.5128	2.5339	3.0893
H19	5.4788	6.7174	7.2632	6.7174	5.4788	4.7232	3.5133	2.1846	1.0983	5.3314	7.4310	8.2951	7.4310	5.3314	3.7866	3.7866	2.5128	2.5128		1.7751	1.7751
H20	4.8486	6.2201	6.9645	6.5553	5.2707	4.2305	2.8226	2.1834	1.0994	4.4924	6.8644	8.0380	7.4004	5.2743	2.5936	3.1401	3.0893	2.5339	1.7751		1.7741
H21	5.2707	6.5553	6.9645	6.2201	4.8486	4.2305	2.8226	2.1834	1.0994	5.2743	7.4004	8.0380	6.8644	4.4924	3.1401	2.5936	2.5339	3.0893	1.7751	1.7741

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	120.137	C1	C2	H11	119.794
C1	C6	C5	118.256	C1	C6	C7	120.861
C2	C1	C6	120.998	C2	C1	H10	119.632
C2	C3	C4	119.473	C2	C3	H12	120.263
C3	C2	H11	120.068	C3	C4	C5	120.137
C3	C4	H13	120.068	C4	C3	H12	120.263
C4	C5	C6	120.998	C4	C5	H14	119.632
C5	C4	H13	119.794	C5	C6	C7	120.861
C6	C1	H10	119.369	C6	C5	H14	119.369
C6	C7	C8	113.044	C6	C7	H15	109.495
C6	C7	H16	109.495	C7	C8	C9	112.698
C7	C8	H17	108.980	C7	C8	H18	108.980
C8	C7	H15	108.970	C8	C7	H16	108.970
C8	C9	H19	111.307	C8	C9	H20	111.148
C8	C9	H21	111.148	C9	C8	H17	109.886
C9	C8	H18	109.886	H15	C7	H16	106.663
H17	C8	H18	106.195	H19	C9	H20	107.745
H19	C9	H21	107.745	H20	C9	H21	107.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.100
3	C	-0.108
4	C	-0.100
5	C	-0.127
6	C	0.089
7	C	-0.157
8	C	-0.131
9	C	-0.294
10	H	0.085
11	H	0.095
12	H	0.097
13	H	0.095
14	H	0.085
15	H	0.075
16	H	0.075
17	H	0.086
18	H	0.086
19	H	0.097
20	H	0.090
21	H	0.090

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

	x	y	z	Total
	-0.147	0.374	0.000	0.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.223	-0.147	0.000
y	-0.147	-53.058	0.000
z	0.000	0.000	-52.174

Traceless
	x	y	z
x	-6.606	-0.147	0.000
y	-0.147	2.640	0.000
z	0.000	0.000	3.966

Polar
3z²-r²	7.932
x²-y²	-6.164
xy	-0.147
xz	0.000
yz	0.000

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

	x	y	z
x	10.361	-1.281	0.000
y	-1.281	20.807	0.000
z	0.000	0.000	15.801

<r²> (average value of r²) Å²

<r²>	441.409
(<r²>)^1/2	21.010

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

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ

States and conformations

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