CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-347.855183
Energy at 298.15K	-347.867919
HF Energy	-347.855183
Nuclear repulsion energy	411.457391

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3112	11.17
2	A'	3216	3088	3.75
3	A'	3201	3074	6.94
4	A'	3141	3017	26.70
5	A'	3076	2954	35.18
6	A'	3062	2941	19.24
7	A'	3060	2938	10.85
8	A'	1658	1592	5.74
9	A'	1565	1503	9.67
10	A'	1555	1494	17.56
11	A'	1548	1486	4.35
12	A'	1535	1475	2.00
13	A'	1455	1397	7.09
14	A'	1392	1336	1.51
15	A'	1341	1288	1.38
16	A'	1252	1203	0.00
17	A'	1242	1193	0.13
18	A'	1136	1091	17.28
19	A'	1072	1029	3.40
20	A'	1052	1010	0.37
21	A'	1045	1004	0.00
22	A'	1042	1000	0.01
23	A'	955	917	0.36
24	A'	912	875	2.11
25	A'	842	808	1.17
26	A'	786	755	26.55
27	A'	737	708	62.33
28	A'	618	593	6.20
29	A'	519	498	11.28
30	A'	317	305	0.03
31	A'	284	273	0.64
32	A'	101	97	0.52
33	A"	3225	3097	21.71
34	A"	3201	3074	2.96
35	A"	3143	3018	44.00
36	A"	3119	2996	0.81
37	A"	3099	2976	1.03
38	A"	1641	1576	1.67
39	A"	1561	1499	10.24
40	A"	1515	1455	10.39
41	A"	1407	1351	0.72
42	A"	1364	1310	0.09
43	A"	1353	1299	0.09
44	A"	1279	1228	0.20
45	A"	1232	1183	0.12
46	A"	1154	1108	5.59
47	A"	1094	1051	1.08
48	A"	1012	972	0.02
49	A"	903	867	1.63
50	A"	877	842	0.03
51	A"	760	730	3.27
52	A"	660	634	0.07
53	A"	423	406	0.00
54	A"	349	335	0.11
55	A"	240	231	0.01
56	A"	91	88	0.00
57	A"	37	35	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41344.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 39707.3 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 PBE1PBE/3-21G

A	B	C
0.14392	0.02876	0.02575

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	-0.732	1.204
C2	0.398	-2.126	1.206
C3	0.398	-2.828	0.000
C4	0.398	-2.126	-1.206
C5	0.398	-0.732	-1.204
C6	0.402	-0.019	0.000
C7	0.354	1.492	0.000
C8	-1.097	2.007	0.000
C9	-1.155	3.540	0.000
H10	0.401	-0.189	2.146
H11	0.401	-2.664	2.149
H12	0.401	-3.913	0.000
H13	0.401	-2.664	-2.149
H14	0.401	-0.189	-2.146
H15	0.876	1.880	0.886
H16	0.876	1.880	-0.886
H17	-1.616	1.609	-0.883
H18	-1.616	1.609	0.883
H19	-2.194	3.892	0.000
H20	-0.656	3.947	0.888
H21	-0.656	3.947	-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		1.3946	2.4178	2.7845	2.4081	1.3994	2.5289	3.3444	4.7020	1.0869	2.1512	3.4018	3.8699	3.3934	2.6741	3.3791	3.7267	3.1043	5.4357	4.8067	5.2328
C2	1.3946		1.3955	2.4121	2.7845	2.4284	3.8139	4.5577	5.9976	2.1533	1.0854	2.1559	3.3977	3.8714	4.0474	4.5449	4.7296	4.2557	6.6628	6.1726	6.5104
C3	2.4178	1.3955		1.3955	2.4178	2.8097	4.3202	5.0610	6.5547	3.4016	2.1550	1.0850	2.1550	3.4016	4.8148	4.8148	4.9520	4.9520	7.2028	6.9144	6.9144
C4	2.7845	2.4121	1.3955		1.3946	2.4284	3.8139	4.5577	5.9976	3.8714	3.3977	2.1559	1.0854	2.1533	4.5449	4.0474	4.2557	4.7296	6.6628	6.5104	6.1726
C5	2.4081	2.7845	2.4178	1.3946		1.3994	2.5289	3.3444	4.7020	3.3934	3.8699	3.4018	2.1512	1.0869	3.3791	2.6741	3.1043	3.7267	5.4357	5.2328	4.8067
C6	1.3994	2.4284	2.8097	2.4284	1.3994		1.5110	2.5195	3.8840	2.1524	3.4084	3.8947	3.4084	2.1524	2.1484	2.1484	2.7380	2.7380	4.6934	4.1995	4.1995
C7	2.5289	3.8139	4.3202	3.8139	2.5289	1.5110		1.5399	2.5443	2.7258	4.6789	5.4052	4.6789	2.7258	1.0993	1.0993	2.1619	2.1619	3.5006	2.7999	2.7999
C8	3.3444	4.5577	5.0610	4.5577	3.3444	2.5195	1.5399		1.5339	3.4160	5.3555	6.1066	5.3555	3.4160	2.1668	2.1668	1.0986	1.0986	2.1810	2.1793	2.1793
C9	4.7020	5.9976	6.5547	5.9976	4.7020	3.8840	2.5443	1.5339		4.5748	6.7476	7.6137	6.7476	4.5748	2.7690	2.7690	2.1724	2.1724	1.0965	1.0976	1.0976
H10	1.0869	2.1533	3.4016	3.8714	3.3934	2.1524	2.7258	3.4160	4.5748		2.4756	4.2984	4.9568	4.2913	2.4682	3.7009	4.0584	2.9823	5.2906	4.4504	5.2372
H11	2.1512	1.0854	2.1550	3.3977	3.8699	3.4084	4.6789	5.3555	6.7476	2.4756		2.4853	4.2974	4.9568	4.7405	5.4852	5.6140	4.8917	7.3713	6.8133	7.3521
H12	3.4018	2.1559	1.0850	2.1559	3.4018	3.8947	5.4052	6.1066	7.6137	4.2984	2.4853		2.4853	4.2984	5.8800	5.8800	5.9445	5.9445	8.2251	7.9809	7.9809
H13	3.8699	3.3977	2.1550	1.0854	2.1512	3.4084	4.6789	5.3555	6.7476	4.9568	4.2974	2.4853		2.4756	5.4852	4.7405	4.8917	5.6140	7.3713	7.3521	6.8133
H14	3.3934	3.8714	3.4016	2.1533	1.0869	2.1524	2.7258	3.4160	4.5748	4.2913	4.9568	4.2984	2.4756		3.7009	2.4682	2.9823	4.0584	5.2906	5.2372	4.4504
H15	2.6741	4.0474	4.8148	4.5449	3.3791	2.1484	1.0993	2.1668	2.7690	2.4682	4.7405	5.8800	5.4852	3.7009		1.7722	3.0680	2.5067	3.7760	2.5731	3.1254
H16	3.3791	4.5449	4.8148	4.0474	2.6741	2.1484	1.0993	2.1668	2.7690	3.7009	5.4852	5.8800	4.7405	2.4682	1.7722		2.5067	3.0680	3.7760	3.1254	2.5731
H17	3.7267	4.7296	4.9520	4.2557	3.1043	2.7380	2.1619	1.0986	2.1724	4.0584	5.6140	5.9445	4.8917	2.9823	3.0680	2.5067		1.7655	2.5153	3.0866	2.5280
H18	3.1043	4.2557	4.9520	4.7296	3.7267	2.7380	2.1619	1.0986	2.1724	2.9823	4.8917	5.9445	5.6140	4.0584	2.5067	3.0680	1.7655		2.5153	2.5280	3.0866
H19	5.4357	6.6628	7.2028	6.6628	5.4357	4.6934	3.5006	2.1810	1.0965	5.2906	7.3713	8.2251	7.3713	5.2906	3.7760	3.7760	2.5153	2.5153		1.7770	1.7770
H20	4.8067	6.1726	6.9144	6.5104	5.2328	4.1995	2.7999	2.1793	1.0976	4.4504	6.8133	7.9809	7.3521	5.2372	2.5731	3.1254	3.0866	2.5280	1.7770		1.7761
H21	5.2328	6.5104	6.9144	6.1726	4.8067	4.1995	2.7999	2.1793	1.0976	5.2372	7.3521	7.9809	6.8133	4.4504	3.1254	2.5731	2.5280	3.0866	1.7770	1.7761

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	120.121	C1	C2	H11	119.801
C1	C6	C5	118.728	C1	C6	C7	120.614
C2	C1	C6	120.718	C2	C1	H10	119.887
C2	C3	C4	119.594	C2	C3	H12	120.203
C3	C2	H11	120.078	C3	C4	C5	120.121
C3	C4	H13	120.078	C4	C3	H12	120.203
C4	C5	C6	120.718	C4	C5	H14	119.887
C5	C4	H13	119.801	C5	C6	C7	120.614
C6	C1	H10	119.394	C6	C5	H14	119.394
C6	C7	C8	111.338	C6	C7	H15	109.772
C6	C7	H16	109.772	C7	C8	C9	111.732
C7	C8	H17	108.891	C7	C8	H18	108.891
C8	C7	H15	109.228	C8	C7	H16	109.228
C8	C9	H19	110.928	C8	C9	H20	110.722
C8	C9	H21	110.722	C9	C8	H17	110.125
C9	C8	H18	110.125	H15	C7	H16	107.416
H17	C8	H18	106.944	H19	C9	H20	108.173
H19	C9	H21	108.173	H20	C9	H21	108.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	C	-0.220
3	C	-0.226
4	C	-0.220
5	C	-0.216
6	C	0.006
7	C	-0.474
8	C	-0.425
9	C	-0.631
10	H	0.214
11	H	0.220
12	H	0.220
13	H	0.220
14	H	0.214
15	H	0.223
16	H	0.223
17	H	0.224
18	H	0.224
19	H	0.216
20	H	0.212
21	H	0.212

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

	x	y	z	Total
	-0.169	0.349	0.000	0.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.756	-0.134	0.000
y	-0.134	-51.019	0.000
z	0.000	0.000	-50.467

Traceless
	x	y	z
x	-9.013	-0.134	0.000
y	-0.134	4.093	0.000
z	0.000	0.000	4.920

Polar
3z²-r²	9.839
x²-y²	-8.737
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	6.761	-0.978	0.000
y	-0.978	16.905	0.000
z	0.000	0.000	13.280

<r²> (average value of r²) Å²

<r²>	435.043
(<r²>)^1/2	20.858

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

using model chemistry: PBE1PBE/3-21G

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: PBE1PBE/3-21G

States and conformations

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