CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-350.018581
Energy at 298.15K	-350.030890
HF Energy	-350.018581
Nuclear repulsion energy	407.818341

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3098	21.97
2	A'	3093	3076	6.54
3	A'	3078	3061	11.67
4	A'	3023	3006	37.69
5	A'	2956	2939	64.52
6	A'	2951	2934	21.78
7	A'	2939	2923	7.73
8	A'	1581	1572	5.78
9	A'	1481	1473	9.84
10	A'	1474	1466	2.47
11	A'	1457	1449	0.02
12	A'	1444	1437	0.31
13	A'	1372	1364	0.38
14	A'	1332	1325	2.60
15	A'	1274	1267	5.46
16	A'	1187	1180	2.17
17	A'	1174	1168	0.11
18	A'	1074	1068	6.05
19	A'	1021	1015	2.30
20	A'	1004	999	0.40
21	A'	986	981	0.16
22	A'	944	939	0.10
23	A'	892	887	0.20
24	A'	865	860	0.82
25	A'	798	794	0.80
26	A'	743	739	22.57
27	A'	696	692	17.88
28	A'	579	576	2.92
29	A'	494	491	4.32
30	A'	300	298	0.06
31	A'	269	268	0.44
32	A'	101	100	0.15
33	A"	3101	3084	44.28
34	A"	3079	3062	6.68
35	A"	3018	3001	57.25
36	A"	2988	2972	16.74
37	A"	2966	2950	0.52
38	A"	1562	1553	0.79
39	A"	1462	1454	3.77
40	A"	1437	1429	5.25
41	A"	1319	1312	0.47
42	A"	1314	1307	0.28
43	A"	1285	1278	0.11
44	A"	1216	1210	0.27
45	A"	1154	1148	0.06
46	A"	1095	1089	2.86
47	A"	1037	1032	0.72
48	A"	908	903	0.01
49	A"	854	849	0.57
50	A"	835	831	0.04
51	A"	728	724	1.17
52	A"	616	613	0.01
53	A"	400	398	0.00
54	A"	333	332	0.04
55	A"	235	233	0.01
56	A"	86	85	0.01
57	A"	38	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39381.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 39164.9 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 BLYP/6-31G(2df,p)

A	B	C
0.14414	0.02794	0.02501

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.756	1.209
C2	0.391	-2.159	1.212
C3	0.391	-2.866	0.000
C4	0.391	-2.159	-1.212
C5	0.391	-0.756	-1.209
C6	0.389	-0.032	0.000
C7	0.352	1.491	0.000
C8	-1.090	2.067	0.000
C9	-1.125	3.610	0.000
H10	0.398	-0.213	2.158
H11	0.397	-2.699	2.162
H12	0.395	-3.958	0.000
H13	0.397	-2.699	-2.162
H14	0.398	-0.213	-2.158
H15	0.890	1.874	0.884
H16	0.890	1.874	-0.884
H17	-1.630	1.681	-0.881
H18	-1.630	1.681	0.881
H19	-2.159	3.988	0.000
H20	-0.619	4.021	0.888
H21	-0.619	4.021	-0.888

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		1.4033	2.4326	2.7989	2.4185	1.4093	2.5518	3.4097	4.7771	1.0931	2.1640	3.4229	3.8908	3.4109	2.6963	3.3976	3.7941	3.1834	5.5198	4.8930	5.3140
C2	1.4033		1.4037	2.4249	2.7989	2.4482	3.8463	4.6395	6.0869	2.1633	1.0920	2.1694	3.4169	3.8919	4.0769	4.5724	4.8184	4.3525	6.7645	6.2704	6.6051
C3	2.4326	1.4037		1.4037	2.4326	2.8344	4.3576	5.1511	6.6515	3.4201	2.1680	1.0915	2.1680	3.4201	4.8478	4.8478	5.0540	5.0540	7.3133	7.0176	7.0176
C4	2.7989	2.4249	1.4037		1.4033	2.4482	3.8463	4.6395	6.0869	3.8919	3.4169	2.1694	1.0920	2.1633	4.5724	4.0769	4.3525	4.8184	6.7645	6.6051	6.2704
C5	2.4185	2.7989	2.4326	1.4033		1.4093	2.5518	3.4097	4.7771	3.4109	3.8908	3.4229	2.1640	1.0931	3.3976	2.6963	3.1834	3.7941	5.5198	5.3140	4.8930
C6	1.4093	2.4482	2.8344	2.4482	1.4093		1.5235	2.5682	3.9443	2.1659	3.4329	3.9258	3.4329	2.1659	2.1597	2.1597	2.7911	2.7911	4.7596	4.2701	4.2701
C7	2.5518	3.8463	4.3576	3.8463	2.5518	1.5235		1.5530	2.5828	2.7505	4.7149	5.4491	4.7149	2.7505	1.1032	1.1032	2.1775	2.1775	3.5409	2.8518	2.8518
C8	3.4097	4.6395	5.1511	4.6395	3.4097	2.5682	1.5530		1.5433	3.4748	5.4406	6.2054	5.4406	3.4748	2.1771	2.1771	1.1030	1.1030	2.1981	2.1976	2.1976
C9	4.7771	6.0869	6.6515	6.0869	4.7771	3.9443	2.5828	1.5433		4.6472	6.8405	7.7190	6.8405	4.6472	2.8026	2.8026	2.1799	2.1799	1.1008	1.1019	1.1019
H10	1.0931	2.1633	3.4201	3.8919	3.4109	2.1659	2.7505	3.4748	4.6472		2.4856	4.3220	4.9839	4.3166	2.4948	3.7219	4.1159	3.0554	5.3710	4.5362	5.3148
H11	2.1640	1.0920	2.1680	3.4169	3.8908	3.4329	4.7149	5.4406	6.8405	2.4856		2.5014	4.3230	4.9839	4.7736	5.5161	5.7056	4.9937	7.4780	6.9146	7.4494
H12	3.4229	2.1694	1.0915	2.1694	3.4229	3.9258	5.4491	6.2054	7.7190	4.3220	2.5014		2.5014	4.3220	5.9191	5.9191	6.0562	6.0562	8.3462	8.0920	8.0920
H13	3.8908	3.4169	2.1680	1.0920	2.1640	3.4329	4.7149	5.4406	6.8405	4.9839	4.3230	2.5014		2.4856	5.5161	4.7736	4.9937	5.7056	7.4780	7.4494	6.9146
H14	3.4109	3.8919	3.4201	2.1633	1.0931	2.1659	2.7505	3.4748	4.6472	4.3166	4.9839	4.3220	2.4856		3.7219	2.4948	3.0554	4.1159	5.3710	5.3148	4.5362
H15	2.6963	4.0769	4.8478	4.5724	3.3976	2.1597	1.1032	2.1771	2.8026	2.4948	4.7736	5.9191	5.5161	3.7219		1.7673	3.0827	2.5277	3.8137	2.6243	3.1665
H16	3.3976	4.5724	4.8478	4.0769	2.6963	2.1597	1.1032	2.1771	2.8026	3.7219	5.5161	5.9191	4.7736	2.4948	1.7673		2.5277	3.0827	3.8137	3.1665	2.6243
H17	3.7941	4.8184	5.0540	4.3525	3.1834	2.7911	2.1775	1.1030	2.1799	4.1159	5.7056	6.0562	4.9937	3.0554	3.0827	2.5277		1.7619	2.5252	3.1030	2.5491
H18	3.1834	4.3525	5.0540	4.8184	3.7941	2.7911	2.1775	1.1030	2.1799	3.0554	4.9937	6.0562	5.7056	4.1159	2.5277	3.0827	1.7619		2.5252	2.5491	3.1030
H19	5.5198	6.7645	7.3133	6.7645	5.5198	4.7596	3.5409	2.1981	1.1008	5.3710	7.4780	8.3462	7.4780	5.3710	3.8137	3.8137	2.5252	2.5252		1.7780	1.7780
H20	4.8930	6.2704	7.0176	6.6051	5.3140	4.2701	2.8518	2.1976	1.1019	4.5362	6.9146	8.0920	7.4494	5.3148	2.6243	3.1665	3.1030	2.5491	1.7780		1.7767
H21	5.3140	6.6051	7.0176	6.2704	4.8930	4.2701	2.8518	2.1976	1.1019	5.3148	7.4494	8.0920	6.9146	4.5362	3.1665	2.6243	2.5491	3.1030	1.7780	1.7767

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	120.135	C1	C2	H11	119.768
C1	C6	C5	118.205	C1	C6	C7	120.889
C2	C1	C6	121.027	C2	C1	H10	119.615
C2	C3	C4	119.471	C2	C3	H12	120.264
C3	C2	H11	120.096	C3	C4	C5	120.135
C3	C4	H13	120.096	C4	C3	H12	120.264
C4	C5	C6	121.027	C4	C5	H14	119.615
C5	C4	H13	119.768	C5	C6	C7	120.889
C6	C1	H10	119.358	C6	C5	H14	119.358
C6	C7	C8	113.181	C6	C7	H15	109.576
C6	C7	H16	109.576	C7	C8	C9	113.057
C7	C8	H17	108.962	C7	C8	H18	108.962
C8	C7	H15	108.918	C8	C7	H16	108.918
C8	C9	H19	111.366	C8	C9	H20	111.263
C8	C9	H21	111.263	C9	C8	H17	109.803
C9	C8	H18	109.803	H15	C7	H16	106.447
H17	C8	H18	106.005	H19	C9	H20	107.647
H19	C9	H21	107.647	H20	C9	H21	107.460

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.177
2	C	-0.067
3	C	-0.099
4	C	-0.067
5	C	-0.177
6	C	0.365
7	C	-0.281
8	C	-0.112
9	C	-0.340
10	H	0.061
11	H	0.068
12	H	0.069
13	H	0.068
14	H	0.061
15	H	0.081
16	H	0.081
17	H	0.084
18	H	0.084
19	H	0.096
20	H	0.099
21	H	0.099

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

	x	y	z	Total
	-0.112	0.318	0.000	0.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.745	-0.084	0.000
y	-0.084	-52.644	0.000
z	0.000	0.000	-51.938

Traceless
	x	y	z
x	-5.455	-0.084	0.000
y	-0.084	2.198	0.000
z	0.000	0.000	3.257

Polar
3z²-r²	6.513
x²-y²	-5.102
xy	-0.084
xz	0.000
yz	0.000

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

	x	y	z
x	8.708	-1.207	0.000
y	-1.207	19.369	0.000
z	0.000	0.000	14.747

<r²> (average value of r²) Å²

<r²>	446.064
(<r²>)^1/2	21.120

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

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

States and conformations

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