CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-350.115212
Energy at 298.15K	-350.127898
HF Energy	-350.115212
Nuclear repulsion energy	409.078227

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3099	23.52
2	A'	3196	3075	11.02
3	A'	3181	3060	11.32
4	A'	3115	2997	44.07
5	A'	3038	2923	76.50
6	A'	3036	2920	23.83
7	A'	3026	2911	5.37
8	A'	1664	1601	5.87
9	A'	1557	1498	8.41
10	A'	1555	1496	12.02
11	A'	1541	1483	0.93
12	A'	1534	1475	0.54
13	A'	1457	1402	2.40
14	A'	1401	1347	1.70
15	A'	1350	1299	0.62
16	A'	1249	1202	0.40
17	A'	1237	1190	0.10
18	A'	1133	1090	10.87
19	A'	1068	1028	3.07
20	A'	1055	1015	0.24
21	A'	1037	997	0.01
22	A'	1027	988	0.05
23	A'	951	915	0.51
24	A'	909	874	1.20
25	A'	837	805	1.42
26	A'	779	749	32.40
27	A'	731	703	33.31
28	A'	613	590	4.13
29	A'	518	499	6.96
30	A'	315	303	0.05
31	A'	285	274	0.56
32	A'	105	101	0.29
33	A"	3206	3084	50.71
34	A"	3182	3061	5.58
35	A"	3111	2993	69.32
36	A"	3081	2964	14.18
37	A"	3058	2942	0.61
38	A"	1643	1581	1.18
39	A"	1543	1485	7.45
40	A"	1513	1455	6.38
41	A"	1399	1346	0.56
42	A"	1373	1320	0.11
43	A"	1343	1292	0.15
44	A"	1279	1231	0.20
45	A"	1222	1175	0.10
46	A"	1154	1110	3.87
47	A"	1090	1049	0.94
48	A"	995	958	0.01
49	A"	905	871	1.03
50	A"	878	845	0.03
51	A"	769	740	1.92
52	A"	654	629	0.03
53	A"	424	408	0.00
54	A"	349	336	0.07
55	A"	237	228	0.01
56	A"	87	83	0.01
57	A"	35	34	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41124.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 39561.6 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/6-31G

A	B	C
0.14485	0.02812	0.02516

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.752	1.208
C2	0.391	-2.153	1.211
C3	0.391	-2.858	0.000
C4	0.391	-2.153	-1.211
C5	0.391	-0.752	-1.208
C6	0.390	-0.031	0.000
C7	0.348	1.488	0.000
C8	-1.091	2.059	0.000
C9	-1.122	3.597	0.000
H10	0.397	-0.212	2.152
H11	0.396	-2.691	2.155
H12	0.394	-3.944	0.000
H13	0.396	-2.691	-2.155
H14	0.397	-0.212	-2.152
H15	0.882	1.872	0.881
H16	0.882	1.872	-0.881
H17	-1.627	1.675	-0.879
H18	-1.627	1.675	0.879
H19	-2.151	3.975	0.000
H20	-0.617	4.003	0.886
H21	-0.617	4.003	-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		1.4009	2.4286	2.7957	2.4168	1.4073	2.5455	3.3997	4.7604	1.0875	2.1575	3.4135	3.8819	3.4037	2.6891	3.3893	3.7843	3.1740	5.5012	4.8710	5.2921
C2	1.4009		1.4016	2.4220	2.7957	2.4434	3.8372	4.6263	6.0674	2.1571	1.0863	2.1625	3.4084	3.8831	4.0676	4.5619	4.8057	4.3404	6.7435	6.2459	6.5803
C3	2.4286	1.4016		1.4016	2.4286	2.8279	4.3468	5.1359	6.6301	3.4113	2.1612	1.0859	2.1612	3.4113	4.8364	4.8364	5.0398	5.0398	7.2905	6.9910	6.9910
C4	2.7957	2.4220	1.4016		1.4009	2.4434	3.8372	4.6263	6.0674	3.8831	3.4084	2.1625	1.0863	2.1571	4.5619	4.0676	4.3404	4.8057	6.7435	6.5803	6.2459
C5	2.4168	2.7957	2.4286	1.4009		1.4073	2.5455	3.3997	4.7604	3.4037	3.8819	3.4135	2.1575	1.0875	3.3893	2.6891	3.1740	3.7843	5.5012	5.2921	4.8710
C6	1.4073	2.4434	2.8279	2.4434	1.4073		1.5192	2.5611	3.9299	2.1599	3.4233	3.9138	3.4233	2.1599	2.1530	2.1530	2.7842	2.7842	4.7433	4.2503	4.2503
C7	2.5455	3.8372	4.3468	3.8372	2.5455	1.5192		1.5481	2.5707	2.7430	4.7018	5.4326	4.7018	2.7430	1.0987	1.0987	2.1702	2.1702	3.5256	2.8353	2.8353
C8	3.3997	4.6263	5.1359	4.6263	3.3997	2.5611	1.5481		1.5380	3.4643	5.4234	6.1843	5.4234	3.4643	2.1683	2.1683	1.0987	1.0987	2.1894	2.1877	2.1877
C9	4.7604	6.0674	6.6301	6.0674	4.7604	3.9299	2.5707	1.5380		4.6308	6.8175	7.6920	6.8175	4.6308	2.7870	2.7870	2.1724	2.1724	1.0962	1.0974	1.0974
H10	1.0875	2.1571	3.4113	3.8831	3.4037	2.1599	2.7430	3.4643	4.6308		2.4789	4.3086	4.9694	4.3045	2.4887	3.7113	4.1041	3.0463	5.3525	4.5159	5.2931
H11	2.1575	1.0863	2.1612	3.4084	3.8819	3.4233	4.7018	5.4234	6.8175	2.4789		2.4929	4.3094	4.9694	4.7618	5.5013	5.6882	4.9782	7.4535	6.8875	7.4209
H12	3.4135	2.1625	1.0859	2.1625	3.4135	3.9138	5.4326	6.1843	7.6920	4.3086	2.4929		2.4929	4.3086	5.9025	5.9025	6.0363	6.0363	8.3178	8.0598	8.0598
H13	3.8819	3.4084	2.1612	1.0863	2.1575	3.4233	4.7018	5.4234	6.8175	4.9694	4.3094	2.4929		2.4789	5.5013	4.7618	4.9782	5.6882	7.4535	7.4209	6.8875
H14	3.4037	3.8831	3.4113	2.1571	1.0875	2.1599	2.7430	3.4643	4.6308	4.3045	4.9694	4.3086	2.4789		3.7113	2.4887	3.0463	4.1041	5.3525	5.2931	4.5159
H15	2.6891	4.0676	4.8364	4.5619	3.3893	2.1530	1.0987	2.1683	2.7870	2.4887	4.7618	5.9025	5.5013	3.7113		1.7610	3.0706	2.5168	3.7943	2.6053	3.1474
H16	3.3893	4.5619	4.8364	4.0676	2.6891	2.1530	1.0987	2.1683	2.7870	3.7113	5.5013	5.9025	4.7618	2.4887	1.7610		2.5168	3.0706	3.7943	3.1474	2.6053
H17	3.7843	4.8057	5.0398	4.3404	3.1740	2.7842	2.1702	1.0987	2.1724	4.1041	5.6882	6.0363	4.9782	3.0463	3.0706	2.5168		1.7572	2.5166	3.0903	2.5373
H18	3.1740	4.3404	5.0398	4.8057	3.7843	2.7842	2.1702	1.0987	2.1724	3.0463	4.9782	6.0363	5.6882	4.1041	2.5168	3.0706	1.7572		2.5166	2.5373	3.0903
H19	5.5012	6.7435	7.2905	6.7435	5.5012	4.7433	3.5256	2.1894	1.0962	5.3525	7.4535	8.3178	7.4535	5.3525	3.7943	3.7943	2.5166	2.5166		1.7717	1.7717
H20	4.8710	6.2459	6.9910	6.5803	5.2921	4.2503	2.8353	2.1877	1.0974	4.5159	6.8875	8.0598	7.4209	5.2931	2.6053	3.1474	3.0903	2.5373	1.7717		1.7711
H21	5.2921	6.5803	6.9910	6.2459	4.8710	4.2503	2.8353	2.1877	1.0974	5.2931	7.4209	8.0598	6.8875	4.5159	3.1474	2.6053	2.5373	3.0903	1.7717	1.7711

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	120.127	C1	C2	H11	119.790
C1	C6	C5	118.333	C1	C6	C7	120.822
C2	C1	C6	120.940	C2	C1	H10	119.672
C2	C3	C4	119.533	C2	C3	H12	120.233
C3	C2	H11	120.082	C3	C4	C5	120.127
C3	C4	H13	120.082	C4	C3	H12	120.233
C4	C5	C6	120.940	C4	C5	H14	119.672
C5	C4	H13	119.790	C5	C6	C7	120.822
C6	C1	H10	119.388	C6	C5	H14	119.388
C6	C7	C8	113.225	C6	C7	H15	109.609
C6	C7	H16	109.609	C7	C8	C9	112.817
C7	C8	H17	108.971	C7	C8	H18	108.971
C8	C7	H15	108.825	C8	C7	H16	108.825
C8	C9	H19	111.332	C8	C9	H20	111.125
C8	C9	H21	111.125	C9	C8	H17	109.833
C9	C8	H18	109.833	H15	C7	H16	106.524
H17	C8	H18	106.194	H19	C9	H20	107.743
H19	C9	H21	107.743	H20	C9	H21	107.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.126
3	C	-0.124
4	C	-0.126
5	C	-0.154
6	C	0.110
7	C	-0.317
8	C	-0.228
9	C	-0.405
10	H	0.119
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.119
15	H	0.130
16	H	0.130
17	H	0.131
18	H	0.131
19	H	0.133
20	H	0.132
21	H	0.132

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

	x	y	z	Total
	-0.116	0.319	0.000	0.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.490	-0.134	0.000
y	-0.134	-52.034	0.000
z	0.000	0.000	-51.556

Traceless
	x	y	z
x	-6.695	-0.134	0.000
y	-0.134	2.989	0.000
z	0.000	0.000	3.706

Polar
3z²-r²	7.412
x²-y²	-6.456
xy	-0.134
xz	0.000
yz	0.000

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

	x	y	z
x	7.420	-0.978	0.000
y	-0.978	17.746	0.000
z	0.000	0.000	13.993

<r²> (average value of r²) Å²

<r²>	443.339
(<r²>)^1/2	21.056

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

using model chemistry: B3LYP/6-31G

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/6-31G

States and conformations

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