CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-349.733783
Energy at 298.15K	-349.746065
HF Energy	-349.733783
Nuclear repulsion energy	409.287541

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3100	16.96
2	A'	3110	3078	3.72
3	A'	3093	3062	10.42
4	A'	3053	3021	28.38
5	A'	2971	2940	61.97
6	A'	2967	2936	13.39
7	A'	2955	2924	8.57
8	A'	1603	1586	6.40
9	A'	1482	1466	12.33
10	A'	1459	1444	4.22
11	A'	1442	1427	0.11
12	A'	1429	1414	0.34
13	A'	1355	1341	0.57
14	A'	1325	1311	2.62
15	A'	1262	1249	2.07
16	A'	1196	1184	1.99
17	A'	1166	1154	0.14
18	A'	1077	1066	7.67
19	A'	1033	1023	1.05
20	A'	1027	1017	1.66
21	A'	985	975	0.29
22	A'	947	937	0.06
23	A'	892	883	0.04
24	A'	875	866	1.83
25	A'	803	795	0.44
26	A'	743	735	21.41
27	A'	695	688	23.77
28	A'	575	570	3.55
29	A'	492	487	5.10
30	A'	301	298	0.06
31	A'	267	264	0.46
32	A'	100	99	0.19
33	A"	3118	3086	32.16
34	A"	3094	3062	6.26
35	A"	3045	3013	42.06
36	A"	3014	2982	15.66
37	A"	2991	2960	0.64
38	A"	1583	1566	0.74
39	A"	1448	1433	4.12
40	A"	1437	1422	7.30
41	A"	1353	1339	0.19
42	A"	1302	1289	0.60
43	A"	1276	1262	0.13
44	A"	1207	1194	0.23
45	A"	1145	1133	0.03
46	A"	1090	1079	4.52
47	A"	1036	1025	0.61
48	A"	913	904	0.01
49	A"	846	837	0.74
50	A"	831	823	0.06
51	A"	722	715	1.70
52	A"	610	604	0.02
53	A"	397	393	0.00
54	A"	332	328	0.04
55	A"	235	233	0.01
56	A"	87	86	0.01
57	A"	31	31	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39475.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 39068.7 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/6-31G(2df,p)

A	B	C
0.14455	0.02826	0.02528

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.747	1.207
C2	0.390	-2.147	1.210
C3	0.390	-2.853	0.000
C4	0.390	-2.147	-1.210
C5	0.390	-0.747	-1.207
C6	0.389	-0.026	0.000
C7	0.351	1.488	0.000
C8	-1.086	2.049	0.000
C9	-1.123	3.583	0.000
H10	0.396	-0.203	2.157
H11	0.395	-2.688	2.160
H12	0.394	-3.946	0.000
H13	0.395	-2.688	-2.160
H14	0.396	-0.203	-2.157
H15	0.887	1.872	0.885
H16	0.887	1.872	-0.885
H17	-1.623	1.660	-0.882
H18	-1.623	1.660	0.882
H19	-2.158	3.959	0.000
H20	-0.617	3.994	0.889
H21	-0.617	3.994	-0.889

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		1.4001	2.4271	2.7930	2.4136	1.4056	2.5402	3.3848	4.7431	1.0949	2.1625	3.4190	3.8865	3.4073	2.6854	3.3890	3.7699	3.1549	5.4859	4.8568	5.2803
C2	1.4001		1.4007	2.4198	2.7930	2.4417	3.8313	4.6103	6.0490	2.1628	1.0935	2.1678	3.4133	3.8878	4.0631	4.5600	4.7881	4.3192	6.7260	6.2310	6.5673
C3	2.4271	1.4007		1.4007	2.4271	2.8266	4.3409	5.1198	6.6115	3.4170	2.1666	1.0930	2.1666	3.4170	4.8331	4.8331	5.0197	5.0197	7.2726	6.9770	6.9770
C4	2.7930	2.4198	1.4007		1.4001	2.4417	3.8313	4.6103	6.0490	3.8878	3.4133	2.1678	1.0935	2.1628	4.5600	4.0631	4.3192	4.7881	6.7260	6.5673	6.2310
C5	2.4136	2.7930	2.4271	1.4001		1.4056	2.5402	3.3848	4.7431	3.4073	3.8865	3.4190	2.1625	1.0949	3.3890	2.6854	3.1549	3.7699	5.4859	5.2803	4.8568
C6	1.4056	2.4417	2.8266	2.4417	1.4056		1.5147	2.5468	3.9136	2.1639	3.4280	3.9196	3.4280	2.1639	2.1533	2.1533	2.7701	2.7701	4.7298	4.2383	4.2383
C7	2.5402	3.8313	4.3409	3.8313	2.5402	1.5147		1.5428	2.5617	2.7406	4.7018	5.4340	4.7018	2.7406	1.1042	1.1042	2.1691	2.1691	3.5214	2.8294	2.8294
C8	3.3848	4.6103	5.1198	4.6103	3.3848	2.5468	1.5428		1.5342	3.4525	5.4135	6.1753	5.4135	3.4525	2.1699	2.1699	1.1039	1.1039	2.1896	2.1888	2.1888
C9	4.7431	6.0490	6.6115	6.0490	4.7431	3.9136	2.5617	1.5342		4.6142	6.8045	7.6804	6.8045	4.6142	2.7840	2.7840	2.1743	2.1743	1.1013	1.1025	1.1025
H10	1.0949	2.1628	3.4170	3.8878	3.4073	2.1639	2.7406	3.4525	4.6142		2.4855	4.3202	4.9814	4.3134	2.4824	3.7150	4.0966	3.0284	5.3378	4.4989	5.2831
H11	2.1625	1.0935	2.1666	3.4133	3.8865	3.4280	4.7018	5.4135	6.8045	2.4855		2.4998	4.3206	4.9814	4.7607	5.5059	5.6778	4.9612	7.4409	6.8764	7.4141
H12	3.4190	2.1678	1.0930	2.1678	3.4190	3.9196	5.4340	6.1753	7.6804	4.3202	2.4998		2.4998	4.3202	5.9059	5.9059	6.0227	6.0227	8.3064	8.0528	8.0528
H13	3.8865	3.4133	2.1666	1.0935	2.1625	3.4280	4.7018	5.4135	6.8045	4.9814	4.3206	2.4998		2.4855	5.5059	4.7607	4.9612	5.6778	7.4409	7.4141	6.8764
H14	3.4073	3.8878	3.4170	2.1628	1.0949	2.1639	2.7406	3.4525	4.6142	4.3134	4.9814	4.3202	2.4855		3.7150	2.4824	3.0284	4.0966	5.3378	5.2831	4.4989
H15	2.6854	4.0631	4.8331	4.5600	3.3890	2.1533	1.1042	2.1699	2.7840	2.4824	4.7607	5.9059	5.5059	3.7150		1.7709	3.0776	2.5193	3.7961	2.6001	3.1480
H16	3.3890	4.5600	4.8331	4.0631	2.6854	2.1533	1.1042	2.1699	2.7840	3.7150	5.5059	5.9059	4.7607	2.4824	1.7709		2.5193	3.0776	3.7961	3.1480	2.6001
H17	3.7699	4.7881	5.0197	4.3192	3.1549	2.7701	2.1691	1.1039	2.1743	4.0966	5.6778	6.0227	4.9612	3.0284	3.0776	2.5193		1.7645	2.5197	3.0980	2.5416
H18	3.1549	4.3192	5.0197	4.7881	3.7699	2.7701	2.1691	1.1039	2.1743	3.0284	4.9612	6.0227	5.6778	4.0966	2.5193	3.0776	1.7645		2.5197	2.5416	3.0980
H19	5.4859	6.7260	7.2726	6.7260	5.4859	4.7298	3.5214	2.1896	1.1013	5.3378	7.4409	8.3064	7.4409	5.3378	3.7961	3.7961	2.5197	2.5197		1.7800	1.7800
H20	4.8568	6.2310	6.9770	6.5673	5.2803	4.2383	2.8294	2.1888	1.1025	4.4989	6.8764	8.0528	7.4141	5.2831	2.6001	3.1480	3.0980	2.5416	1.7800		1.7784
H21	5.2803	6.5673	6.9770	6.2310	4.8568	4.2383	2.8294	2.1888	1.1025	5.2831	7.4141	8.0528	6.8764	4.4989	3.1480	2.6001	2.5416	3.0980	1.7800	1.7784

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	119.771
C1	C6	C5	118.309	C1	C6	C7	120.835
C2	C1	C6	120.972	C2	C1	H10	119.695
C2	C3	C4	119.488	C2	C3	H12	120.256
C3	C2	H11	120.099	C3	C4	C5	120.130
C3	C4	H13	120.099	C4	C3	H12	120.256
C4	C5	C6	120.972	C4	C5	H14	119.695
C5	C4	H13	119.771	C5	C6	C7	120.835
C6	C1	H10	119.332	C6	C5	H14	119.332
C6	C7	C8	112.812	C6	C7	H15	109.614
C6	C7	H16	109.614	C7	C8	C9	112.720
C7	C8	H17	108.952	C7	C8	H18	108.952
C8	C7	H15	108.998	C8	C7	H16	108.998
C8	C9	H19	111.308	C8	C9	H20	111.173
C8	C9	H21	111.173	C9	C8	H17	109.943
C9	C8	H18	109.943	H15	C7	H16	106.612
H17	C8	H18	106.109	H19	C9	H20	107.745
H19	C9	H21	107.745	H20	C9	H21	107.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	-0.098
3	C	-0.126
4	C	-0.098
5	C	-0.197
6	C	0.336
7	C	-0.332
8	C	-0.177
9	C	-0.412
10	H	0.091
11	H	0.098
12	H	0.099
13	H	0.098
14	H	0.091
15	H	0.111
16	H	0.111
17	H	0.113
18	H	0.113
19	H	0.125
20	H	0.125
21	H	0.125

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

	x	y	z	Total
	-0.130	0.345	0.000	0.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.653	-0.110	0.000
y	-0.110	-51.842	0.000
z	0.000	0.000	-51.190

Traceless
	x	y	z
x	-6.137	-0.110	0.000
y	-0.110	2.579	0.000
z	0.000	0.000	3.557

Polar
3z²-r²	7.115
x²-y²	-5.811
xy	-0.110
xz	0.000
yz	0.000

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

	x	y	z
x	8.756	-1.205	0.000
y	-1.205	19.306	0.000
z	0.000	0.000	14.693

<r²> (average value of r²) Å²

<r²>	441.529
(<r²>)^1/2	21.013

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

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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