CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-350.194262
Energy at 298.15K	-350.206806
HF Energy	-350.194262
Nuclear repulsion energy	409.988789

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3071	23.09
2	A'	3184	3051	7.39
3	A'	3170	3037	11.43
4	A'	3112	2982	40.21
5	A'	3043	2915	75.26
6	A'	3040	2912	14.37
7	A'	3030	2903	6.79
8	A'	1666	1596	5.69
9	A'	1547	1482	10.76
10	A'	1540	1475	4.23
11	A'	1524	1460	0.08
12	A'	1515	1451	0.37
13	A'	1440	1379	0.61
14	A'	1400	1342	1.49
15	A'	1327	1272	3.78
16	A'	1233	1181	1.07
17	A'	1214	1163	0.10
18	A'	1120	1073	7.24
19	A'	1060	1015	2.60
20	A'	1048	1004	0.15
21	A'	1018	976	0.20
22	A'	993	951	0.05
23	A'	928	889	0.25
24	A'	901	863	1.48
25	A'	827	792	0.59
26	A'	764	732	27.49
27	A'	716	686	22.62
28	A'	598	573	3.43
29	A'	509	488	5.23
30	A'	311	298	0.04
31	A'	280	269	0.55
32	A'	104	99	0.21
33	A"	3193	3059	45.73
34	A"	3171	3038	6.83
35	A"	3108	2977	62.21
36	A"	3080	2951	16.19
37	A"	3059	2930	0.71
38	A"	1644	1575	0.98
39	A"	1529	1465	5.56
40	A"	1501	1438	5.42
41	A"	1372	1314	0.56
42	A"	1362	1304	0.08
43	A"	1334	1278	0.16
44	A"	1264	1211	0.28
45	A"	1192	1142	0.05
46	A"	1136	1088	3.36
47	A"	1079	1034	0.85
48	A"	964	924	0.01
49	A"	886	849	0.74
50	A"	860	824	0.02
51	A"	753	721	1.30
52	A"	637	610	0.02
53	A"	417	400	0.00
54	A"	346	331	0.05
55	A"	245	235	0.01
56	A"	89	85	0.01
57	A"	37	36	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40810.6 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 39096.5 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 B3LYPultrafine/6-31G*

A	B	C
0.14562	0.02825	0.02528

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.750	1.204
C2	0.390	-2.147	1.207
C3	0.390	-2.851	0.000
C4	0.390	-2.147	-1.207
C5	0.390	-0.750	-1.204
C6	0.389	-0.030	0.000
C7	0.348	1.486	0.000
C8	-1.086	2.053	0.000
C9	-1.121	3.586	0.000
H10	0.395	-0.210	2.149
H11	0.395	-2.685	2.152
H12	0.394	-3.938	0.000
H13	0.395	-2.685	-2.152
H14	0.395	-0.210	-2.149
H15	0.882	1.869	0.880
H16	0.882	1.869	-0.880
H17	-1.622	1.669	-0.878
H18	-1.622	1.669	0.878
H19	-2.151	3.960	0.000
H20	-0.617	3.994	0.885
H21	-0.617	3.994	-0.885

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		1.3969	2.4214	2.7861	2.4075	1.4025	2.5393	3.3886	4.7464	1.0887	2.1547	3.4078	3.8737	3.3959	2.6838	3.3822	3.7724	3.1631	5.4854	4.8599	5.2802
C2	1.3969		1.3973	2.4139	2.7861	2.4366	3.8278	4.6120	6.0497	2.1539	1.0876	2.1600	3.4020	3.8748	4.0585	4.5518	4.7908	4.3261	6.7237	6.2310	6.5649
C3	2.4214	1.3973		1.3973	2.4214	2.8207	4.3366	5.1208	6.6113	3.4049	2.1586	1.0872	2.1586	3.4049	4.8258	4.8258	5.0243	5.0243	7.2695	6.9747	6.9747
C4	2.7861	2.4139	1.3973		1.3969	2.4366	3.8278	4.6120	6.0497	3.8748	3.4020	2.1600	1.0876	2.1539	4.5518	4.0585	4.3261	4.7908	6.7237	6.5649	6.2310
C5	2.4075	2.7861	2.4214	1.3969		1.4025	2.5393	3.3886	4.7464	3.3959	3.8737	3.4078	2.1547	1.0887	3.3822	2.6838	3.1631	3.7724	5.4854	5.2802	4.8599
C6	1.4025	2.4366	2.8207	2.4366	1.4025		1.5162	2.5523	3.9182	2.1564	3.4174	3.9079	3.4174	2.1564	2.1499	2.1499	2.7752	2.7752	4.7300	4.2412	4.2412
C7	2.5393	3.8278	4.3366	3.8278	2.5393	1.5162		1.5422	2.5626	2.7375	4.6931	5.4238	4.6931	2.7375	1.0982	1.0982	2.1649	2.1649	3.5167	2.8295	2.8295
C8	3.3886	4.6120	5.1208	4.6120	3.3886	2.5523	1.5422		1.5334	3.4541	5.4100	6.1707	5.4100	3.4541	2.1639	2.1639	1.0979	1.0979	2.1846	2.1844	2.1844
C9	4.7464	6.0497	6.6113	6.0497	4.7464	3.9182	2.5626	1.5334		4.6174	6.8004	7.6745	6.8004	4.6174	2.7810	2.7810	2.1674	2.1674	1.0960	1.0970	1.0970
H10	1.0887	2.1539	3.4049	3.8748	3.3959	2.1564	2.7375	3.4541	4.6174		2.4749	4.3033	4.9624	4.2979	2.4833	3.7053	4.0939	3.0357	5.3375	4.5047	5.2820
H11	2.1547	1.0876	2.1586	3.4020	3.8737	3.4174	4.6931	5.4100	6.8004	2.4749		2.4906	4.3044	4.9624	4.7526	5.4919	5.6745	4.9643	7.4342	6.8726	7.4062
H12	3.4078	2.1600	1.0872	2.1600	3.4078	3.9079	5.4238	6.1707	7.6745	4.3033	2.4906		2.4906	4.3033	5.8931	5.8931	6.0223	6.0223	8.2980	8.0448	8.0448
H13	3.8737	3.4020	2.1586	1.0876	2.1547	3.4174	4.6931	5.4100	6.8004	4.9624	4.3044	2.4906		2.4749	5.4919	4.7526	4.9643	5.6745	7.4342	7.4062	6.8726
H14	3.3959	3.8748	3.4049	2.1539	1.0887	2.1564	2.7375	3.4541	4.6174	4.2979	4.9624	4.3033	2.4749		3.7053	2.4833	3.0357	4.0939	5.3375	5.2820	4.5047
H15	2.6838	4.0585	4.8258	4.5518	3.3822	2.1499	1.0982	2.1639	2.7810	2.4833	4.7526	5.8931	5.4919	3.7053		1.7596	3.0663	2.5126	3.7878	2.6009	3.1432
H16	3.3822	4.5518	4.8258	4.0585	2.6838	2.1499	1.0982	2.1639	2.7810	3.7053	5.4919	5.8931	4.7526	2.4833	1.7596		2.5126	3.0663	3.7878	3.1432	2.6009
H17	3.7724	4.7908	5.0243	4.3261	3.1631	2.7752	2.1649	1.0979	2.1674	4.0939	5.6745	6.0223	4.9643	3.0357	3.0663	2.5126		1.7554	2.5103	3.0863	2.5334
H18	3.1631	4.3261	5.0243	4.7908	3.7724	2.7752	2.1649	1.0979	2.1674	3.0357	4.9643	6.0223	5.6745	4.0939	2.5126	3.0663	1.7554		2.5103	2.5334	3.0863
H19	5.4854	6.7237	7.2695	6.7237	5.4854	4.7300	3.5167	2.1846	1.0960	5.3375	7.4342	8.2980	7.4342	5.3375	3.7878	3.7878	2.5103	2.5103		1.7709	1.7709
H20	4.8599	6.2310	6.9747	6.5649	5.2802	4.2412	2.8295	2.1844	1.0970	4.5047	6.8726	8.0448	7.4062	5.2820	2.6009	3.1432	3.0863	2.5334	1.7709		1.7700
H21	5.2802	6.5649	6.9747	6.2310	4.8599	4.2412	2.8295	2.1844	1.0970	5.2820	7.4062	8.0448	6.8726	4.5047	3.1432	2.6009	2.5334	3.0863	1.7709	1.7700

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	120.126	C1	C2	H11	119.773
C1	C6	C5	118.245	C1	C6	C7	120.866
C2	C1	C6	121.009	C2	C1	H10	119.615
C2	C3	C4	119.483	C2	C3	H12	120.258
C3	C2	H11	120.100	C3	C4	C5	120.126
C3	C4	H13	120.100	C4	C3	H12	120.258
C4	C5	C6	121.009	C4	C5	H14	119.615
C5	C4	H13	119.773	C5	C6	C7	120.866
C6	C1	H10	119.376	C6	C5	H14	119.376
C6	C7	C8	113.123	C6	C7	H15	109.597
C6	C7	H16	109.597	C7	C8	C9	112.858
C7	C8	H17	109.001	C7	C8	H18	109.001
C8	C7	H15	108.912	C8	C7	H16	108.912
C8	C9	H19	111.276	C8	C9	H20	111.207
C8	C9	H21	111.207	C9	C8	H17	109.804
C9	C8	H18	109.804	H15	C7	H16	106.481
H17	C8	H18	106.146	H19	C9	H20	107.707
H19	C9	H21	107.707	H20	C9	H21	107.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	-0.128
3	C	-0.132
4	C	-0.128
5	C	-0.181
6	C	0.173
7	C	-0.341
8	C	-0.242
9	C	-0.441
10	H	0.120
11	H	0.127
12	H	0.126
13	H	0.127
14	H	0.120
15	H	0.138
16	H	0.138
17	H	0.138
18	H	0.138
19	H	0.145
20	H	0.142
21	H	0.142

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

	x	y	z	Total
	-0.110	0.286	0.000	0.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.080	-0.096	0.000
y	-0.096	-51.954	0.000
z	0.000	0.000	-51.262

Traceless
	x	y	z
x	-6.472	-0.096	0.000
y	-0.096	2.717	0.000
z	0.000	0.000	3.755

Polar
3z²-r²	7.510
x²-y²	-6.126
xy	-0.096
xz	0.000
yz	0.000

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

	x	y	z
x	7.732	-1.021	0.000
y	-1.021	18.029	0.000
z	0.000	0.000	14.082

<r²> (average value of r²) Å²

<r²>	441.324
(<r²>)^1/2	21.008

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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