CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-58.002249
Energy at 298.15K	-58.014819
HF Energy	-58.002249
Nuclear repulsion energy	212.994238

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3095	32.14
2	A'	3148	3067	17.52
3	A'	3130	3051	14.54
4	A'	3065	2987	64.66
5	A'	2987	2911	71.29
6	A'	2981	2905	43.05
7	A'	2974	2898	27.72
8	A'	1631	1589	8.60
9	A'	1534	1495	10.20
10	A'	1519	1480	0.13
11	A'	1516	1478	12.91
12	A'	1511	1473	2.83
13	A'	1427	1391	3.85
14	A'	1376	1341	1.53
15	A'	1315	1282	0.58
16	A'	1224	1193	0.25
17	A'	1207	1177	0.19
18	A'	1112	1084	10.14
19	A'	1044	1018	1.77
20	A'	1037	1010	2.82
21	A'	1016	990	0.27
22	A'	1004	978	0.05
23	A'	951	927	1.42
24	A'	893	870	1.01
25	A'	817	796	8.87
26	A'	772	753	55.64
27	A'	714	696	25.63
28	A'	594	579	4.36
29	A'	506	493	8.17
30	A'	305	297	0.04
31	A'	278	271	0.75
32	A'	102	100	0.37
33	A"	3158	3078	74.10
34	A"	3132	3053	8.28
35	A"	3065	2987	106.53
36	A"	3038	2960	8.33
37	A"	3015	2938	0.80
38	A"	1608	1567	1.32
39	A"	1520	1481	8.35
40	A"	1470	1432	6.02
41	A"	1360	1326	0.46
42	A"	1345	1311	0.10
43	A"	1317	1284	0.16
44	A"	1251	1219	0.40
45	A"	1189	1158	0.08
46	A"	1126	1097	4.51
47	A"	1062	1035	2.08
48	A"	992	967	0.03
49	A"	886	863	0.39
50	A"	879	857	0.50
51	A"	754	735	1.59
52	A"	631	615	0.06
53	A"	417	406	0.00
54	A"	337	329	0.09
55	A"	228	222	0.01
56	A"	79	77	0.01
57	A"	28	28	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40376.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 39347.2 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 B3LYP/CEP-121G

A	B	C
0.14241	0.02762	0.02472

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.759	1.219
C2	0.394	-2.174	1.223
C3	0.394	-2.888	0.000
C4	0.394	-2.174	-1.223
C5	0.394	-0.759	-1.219
C6	0.392	-0.029	0.000
C7	0.351	1.502	0.000
C8	-1.098	2.080	0.000
C9	-1.129	3.630	0.000
H10	0.400	-0.219	2.165
H11	0.399	-2.712	2.169
H12	0.397	-3.975	0.000
H13	0.399	-2.712	-2.169
H14	0.400	-0.219	-2.165
H15	0.885	1.888	0.881
H16	0.885	1.888	-0.881
H17	-1.637	1.697	-0.879
H18	-1.637	1.697	0.879
H19	-2.159	4.010	0.000
H20	-0.623	4.038	0.886
H21	-0.623	4.038	-0.886

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		1.4154	2.4536	2.8228	2.4388	1.4210	2.5688	3.4309	4.8026	1.0893	2.1719	3.4402	3.9110	3.4277	2.7127	3.4141	3.8158	3.2052	5.5445	4.9147	5.3364
C2	1.4154		1.4159	2.4457	2.8228	2.4692	3.8742	4.6710	6.1237	2.1707	1.0882	2.1773	3.4341	3.9121	4.1056	4.6006	4.8508	4.3853	6.8009	6.3038	6.6388
C3	2.4536	1.4159		1.4159	2.4536	2.8588	4.3898	5.1869	6.6932	3.4371	2.1759	1.0877	2.1759	3.4371	4.8809	4.8809	5.0911	5.0911	7.3547	7.0560	7.0560
C4	2.8228	2.4457	1.4159		1.4154	2.4692	3.8742	4.6710	6.1237	3.9121	3.4341	2.1773	1.0882	2.1707	4.6006	4.1056	4.3853	4.8508	6.8009	6.6388	6.3038
C5	2.4388	2.8228	2.4536	1.4154		1.4210	2.5688	3.4309	4.8026	3.4277	3.9110	3.4402	2.1719	1.0893	3.4141	2.7127	3.2052	3.8158	5.5445	5.3364	4.9147
C6	1.4210	2.4692	2.8588	2.4692	1.4210		1.5313	2.5824	3.9625	2.1738	3.4500	3.9465	3.4500	2.1738	2.1662	2.1662	2.8056	2.8056	4.7770	4.2846	4.2846
C7	2.5688	3.8742	4.3898	3.8742	2.5688	1.5313		1.5597	2.5918	2.7661	4.7395	5.4775	4.7395	2.7661	1.1002	1.1002	2.1822	2.1822	3.5479	2.8577	2.8577
C8	3.4309	4.6710	5.1869	4.6710	3.4309	2.5824	1.5597		1.5502	3.4950	5.4687	6.2373	5.4687	3.4950	2.1782	2.1782	1.1000	1.1000	2.2022	2.2012	2.2012
C9	4.8026	6.1237	6.6932	6.1237	4.8026	3.9625	2.5918	1.5502		4.6729	6.8743	7.7569	6.8743	4.6729	2.8046	2.8046	2.1832	2.1832	1.0980	1.0990	1.0990
H10	1.0893	2.1707	3.4371	3.9121	3.4277	2.1738	2.7661	3.4950	4.6729		2.4934	4.3363	5.0003	4.3309	2.5144	3.7354	4.1337	3.0779	5.3957	4.5609	5.3366
H11	2.1719	1.0882	2.1759	3.4341	3.9110	3.4500	4.7395	5.4687	6.8743	2.4934		2.5100	4.3377	5.0003	4.8013	5.5404	5.7336	5.0248	7.5117	6.9464	7.4794
H12	3.4402	2.1773	1.0877	2.1773	3.4402	3.9465	5.4775	6.2373	7.7569	4.3363	2.5100		2.5100	4.3363	5.9491	5.9491	6.0902	6.0902	8.3843	8.1267	8.1267
H13	3.9110	3.4341	2.1759	1.0882	2.1719	3.4500	4.7395	5.4687	6.8743	5.0003	4.3377	2.5100		2.4934	5.5404	4.8013	5.0248	5.7336	7.5117	7.4794	6.9464
H14	3.4277	3.9121	3.4371	2.1707	1.0893	2.1738	2.7661	3.4950	4.6729	4.3309	5.0003	4.3363	2.4934		3.7354	2.5144	3.0779	4.1337	5.3957	5.3366	4.5609
H15	2.7127	4.1056	4.8809	4.6006	3.4141	2.1662	1.1002	2.1782	2.8046	2.5144	4.8013	5.9491	5.5404	3.7354		1.7621	3.0813	2.5292	3.8136	2.6264	3.1657
H16	3.4141	4.6006	4.8809	4.1056	2.7127	2.1662	1.1002	2.1782	2.8046	3.7354	5.5404	5.9491	4.8013	2.5144	1.7621		2.5292	3.0813	3.8136	3.1657	2.6264
H17	3.8158	4.8508	5.0911	4.3853	3.2052	2.8056	2.1822	1.1000	2.1832	4.1337	5.7336	6.0902	5.0248	3.0779	3.0813	2.5292		1.7580	2.5284	3.1023	2.5510
H18	3.2052	4.3853	5.0911	4.8508	3.8158	2.8056	2.1822	1.1000	2.1832	3.0779	5.0248	6.0902	5.7336	4.1337	2.5292	3.0813	1.7580		2.5284	2.5510	3.1023
H19	5.5445	6.8009	7.3547	6.8009	5.5445	4.7770	3.5479	2.2022	1.0980	5.3957	7.5117	8.3843	7.5117	5.3957	3.8136	3.8136	2.5284	2.5284		1.7734	1.7734
H20	4.9147	6.3038	7.0560	6.6388	5.3364	4.2846	2.8577	2.2012	1.0990	4.5609	6.9464	8.1267	7.4794	5.3366	2.6264	3.1657	3.1023	2.5510	1.7734		1.7727
H21	5.3364	6.6388	7.0560	6.3038	4.9147	4.2846	2.8577	2.2012	1.0990	5.3366	7.4794	8.1267	6.9464	4.5609	3.1657	2.6264	2.5510	3.1023	1.7734	1.7727

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	120.130	C1	C2	H11	119.768
C1	C6	C5	118.208	C1	C6	C7	120.885
C2	C1	C6	121.037	C2	C1	H10	119.577
C2	C3	C4	119.459	C2	C3	H12	120.270
C3	C2	H11	120.102	C3	C4	C5	120.130
C3	C4	H13	120.102	C4	C3	H12	120.270
C4	C5	C6	121.037	C4	C5	H14	119.577
C5	C4	H13	119.768	C5	C6	C7	120.885
C6	C1	H10	119.386	C6	C5	H14	119.386
C6	C7	C8	113.321	C6	C7	H15	109.720
C6	C7	H16	109.720	C7	C8	C9	112.897
C7	C8	H17	109.044	C7	C8	H18	109.044
C8	C7	H15	108.717	C8	C7	H16	108.717
C8	C9	H19	111.378	C8	C9	H20	111.234
C8	C9	H21	111.234	C9	C8	H17	109.765
C9	C8	H18	109.765	H15	C7	H16	106.404
H17	C8	H18	106.094	H19	C9	H20	107.646
H19	C9	H21	107.646	H20	C9	H21	107.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	C	-0.135
3	C	-0.169
4	C	-0.135
5	C	-0.276
6	C	0.452
7	C	-0.533
8	C	-0.210
9	C	-0.467
10	H	0.171
11	H	0.146
12	H	0.147
13	H	0.146
14	H	0.171
15	H	0.137
16	H	0.137
17	H	0.132
18	H	0.132
19	H	0.149
20	H	0.141
21	H	0.141

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

	x	y	z	Total
	-0.148	0.384	0.000	0.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.984	-0.145	0.000
y	-0.145	-52.829	0.000
z	0.000	0.000	-52.002

Traceless
	x	y	z
x	-7.568	-0.145	0.000
y	-0.145	3.164	0.000
z	0.000	0.000	4.405

Polar
3z²-r²	8.809
x²-y²	-7.155
xy	-0.145
xz	0.000
yz	0.000

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

	x	y	z
x	9.446	-1.074	0.000
y	-1.074	19.445	0.000
z	0.000	0.000	15.380

<r²> (average value of r²) Å²

<r²>	355.003
(<r²>)^1/2	18.842

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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