CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-349.763725
Energy at 298.15K	-349.776317
HF Energy	-349.763725
Nuclear repulsion energy	411.444526

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3083	18.46
2	A'	3213	3062	4.64
3	A'	3197	3047	10.14
4	A'	3149	3001	32.12
5	A'	3069	2925	57.65
6	A'	3064	2921	22.25
7	A'	3056	2913	7.38
8	A'	1692	1613	6.22
9	A'	1556	1483	13.45
10	A'	1535	1463	6.71
11	A'	1520	1448	0.29
12	A'	1510	1439	0.40
13	A'	1435	1368	2.18
14	A'	1403	1337	1.24
15	A'	1324	1262	1.30
16	A'	1246	1188	0.60
17	A'	1216	1159	0.13
18	A'	1130	1077	9.01
19	A'	1076	1025	0.96
20	A'	1069	1019	2.03
21	A'	1022	974	0.31
22	A'	1001	954	0.04
23	A'	933	889	0.08
24	A'	914	871	2.57
25	A'	834	795	0.50
26	A'	768	732	30.52
27	A'	718	685	29.91
28	A'	598	570	4.28
29	A'	510	486	6.60
30	A'	312	297	0.04
31	A'	279	266	0.61
32	A'	104	99	0.27
33	A"	3222	3071	34.62
34	A"	3198	3048	6.15
35	A"	3143	2995	49.65
36	A"	3115	2969	14.08
37	A"	3093	2948	0.95
38	A"	1670	1592	1.04
39	A"	1525	1454	6.77
40	A"	1509	1438	7.34
41	A"	1391	1325	0.13
42	A"	1369	1305	0.47
43	A"	1335	1272	0.21
44	A"	1263	1204	0.27
45	A"	1193	1137	0.03
46	A"	1137	1084	4.97
47	A"	1084	1033	0.81
48	A"	973	928	0.01
49	A"	883	842	0.91
50	A"	863	823	0.04
51	A"	750	715	1.80
52	A"	635	605	0.03
53	A"	416	396	0.00
54	A"	344	328	0.05
55	A"	245	234	0.01
56	A"	90	86	0.01
57	A"	33	31	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41081.0 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 39154.3 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/6-31G**

A	B	C
0.14612	0.02855	0.02554

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.741	1.201
C2	0.389	-2.134	1.204
C3	0.389	-2.837	0.000
C4	0.389	-2.134	-1.204
C5	0.389	-0.741	-1.201
C6	0.389	-0.025	0.000
C7	0.347	1.482	0.000
C8	-1.082	2.035	0.000
C9	-1.119	3.559	0.000
H10	0.394	-0.200	2.145
H11	0.394	-2.672	2.149
H12	0.393	-3.924	0.000
H13	0.394	-2.672	-2.149
H14	0.394	-0.200	-2.145
H15	0.879	1.866	0.881
H16	0.879	1.866	-0.881
H17	-1.615	1.648	-0.878
H18	-1.615	1.648	0.878
H19	-2.149	3.931	0.000
H20	-0.615	3.966	0.885
H21	-0.615	3.966	-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		1.3930	2.4147	2.7787	2.4013	1.3982	2.5275	3.3638	4.7129	1.0889	2.1513	3.4012	3.8663	3.3896	2.6723	3.3720	3.7480	3.1353	5.4515	4.8242	5.2462
C2	1.3930		1.3935	2.4074	2.7787	2.4288	3.8119	4.5823	6.0117	2.1513	1.0876	2.1565	3.3955	3.8676	4.0432	4.5373	4.7600	4.2929	6.6846	6.1912	6.5262
C3	2.4147	1.3935		1.3935	2.4147	2.8116	4.3189	5.0887	6.5710	3.3990	2.1552	1.0872	2.1552	3.3990	4.8092	4.8092	4.9897	4.9897	7.2280	6.9333	6.9333
C4	2.7787	2.4074	1.3935		1.3930	2.4288	3.8119	4.5823	6.0117	3.8676	3.3955	2.1565	1.0876	2.1513	4.5373	4.0432	4.2929	4.7600	6.6846	6.5262	6.1912
C5	2.4013	2.7787	2.4147	1.3930		1.3982	2.5275	3.3638	4.7129	3.3896	3.8663	3.4012	2.1513	1.0889	3.3720	2.6723	3.1353	3.7480	5.4515	5.2462	4.8242
C6	1.3982	2.4288	2.8116	2.4288	1.3982		1.5078	2.5315	3.8885	2.1526	3.4099	3.8988	3.4099	2.1526	2.1426	2.1426	2.7545	2.7545	4.7005	4.2099	4.2099
C7	2.5275	3.8119	4.3189	3.8119	2.5275	1.5078		1.5327	2.5422	2.7268	4.6778	5.4061	4.6778	2.7268	1.0981	1.0981	2.1563	2.1563	3.4970	2.8073	2.8073
C8	3.3638	4.5823	5.0887	4.5823	3.3638	2.5315	1.5327		1.5248	3.4319	5.3811	6.1385	5.3811	3.4319	2.1568	2.1568	1.0977	1.0977	2.1758	2.1753	2.1753
C9	4.7129	6.0117	6.5710	6.0117	4.7129	3.8885	2.5422	1.5248		4.5852	6.7631	7.6341	6.7631	4.5852	2.7631	2.7631	2.1613	2.1613	1.0955	1.0965	1.0965
H10	1.0889	2.1513	3.3990	3.8676	3.3896	2.1526	2.7268	3.4319	4.5852		2.4723	4.2974	4.9552	4.2909	2.4707	3.6961	4.0735	3.0096	5.3045	4.4685	5.2500
H11	2.1513	1.0876	2.1552	3.3955	3.8663	3.4099	4.6778	5.3811	6.7631	2.4723		2.4867	4.2979	4.9552	4.7372	5.4782	5.6449	4.9311	7.3955	6.8331	7.3687
H12	3.4012	2.1565	1.0872	2.1565	3.4012	3.8988	5.4061	6.1385	7.6341	4.2974	2.4867		2.4867	4.2974	5.8764	5.8764	5.9871	5.9871	8.2559	8.0033	8.0033
H13	3.8663	3.3955	2.1552	1.0876	2.1513	3.4099	4.6778	5.3811	6.7631	4.9552	4.2979	2.4867		2.4723	5.4782	4.7372	4.9311	5.6449	7.3955	7.3687	6.8331
H14	3.3896	3.8676	3.3990	2.1513	1.0889	2.1526	2.7268	3.4319	4.5852	4.2909	4.9552	4.2974	2.4723		3.6961	2.4707	3.0096	4.0735	5.3045	5.2500	4.4685
H15	2.6723	4.0432	4.8092	4.5373	3.3720	2.1426	1.0981	2.1568	2.7631	2.4707	4.7372	5.8764	5.4782	3.6961		1.7611	3.0599	2.5040	3.7699	2.5780	3.1246
H16	3.3720	4.5373	4.8092	4.0432	2.6723	2.1426	1.0981	2.1568	2.7631	3.6961	5.4782	5.8764	4.7372	2.4707	1.7611		2.5040	3.0599	3.7699	3.1246	2.5780
H17	3.7480	4.7600	4.9897	4.2929	3.1353	2.7545	2.1563	1.0977	2.1613	4.0735	5.6449	5.9871	4.9311	3.0096	3.0599	2.5040		1.7563	2.5040	3.0796	2.5250
H18	3.1353	4.2929	4.9897	4.7600	3.7480	2.7545	2.1563	1.0977	2.1613	3.0096	4.9311	5.9871	5.6449	4.0735	2.5040	3.0599	1.7563		2.5040	2.5250	3.0796
H19	5.4515	6.6846	7.2280	6.6846	5.4515	4.7005	3.4970	2.1758	1.0955	5.3045	7.3955	8.2559	7.3955	5.3045	3.7699	3.7699	2.5040	2.5040		1.7712	1.7712
H20	4.8242	6.1912	6.9333	6.5262	5.2462	4.2099	2.8073	2.1753	1.0965	4.4685	6.8331	8.0033	7.3687	5.2500	2.5780	3.1246	3.0796	2.5250	1.7712		1.7700
H21	5.2462	6.5262	6.9333	6.1912	4.8242	4.2099	2.8073	2.1753	1.0965	5.2500	7.3687	8.0033	6.8331	4.4685	3.1246	2.5780	2.5250	3.0796	1.7712	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	119.776
C1	C6	C5	118.343	C1	C6	C7	120.815
C2	C1	C6	120.955	C2	C1	H10	119.682
C2	C3	C4	119.494	C2	C3	H12	120.253
C3	C2	H11	120.097	C3	C4	C5	120.126
C3	C4	H13	120.097	C4	C3	H12	120.253
C4	C5	C6	120.955	C4	C5	H14	119.682
C5	C4	H13	119.776	C5	C6	C7	120.815
C6	C1	H10	119.363	C6	C5	H14	119.363
C6	C7	C8	112.735	C6	C7	H15	109.620
C6	C7	H16	109.620	C7	C8	C9	112.504
C7	C8	H17	109.004	C7	C8	H18	109.004
C8	C7	H15	109.024	C8	C7	H16	109.024
C8	C9	H19	111.217	C8	C9	H20	111.117
C8	C9	H21	111.117	C9	C8	H17	109.933
C9	C8	H18	109.933	H15	C7	H16	106.630
H17	C8	H18	106.262	H19	C9	H20	107.802
H19	C9	H21	107.802	H20	C9	H21	107.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.169
3	C	-0.172
4	C	-0.169
5	C	-0.206
6	C	0.133
7	C	-0.399
8	C	-0.312
9	C	-0.521
10	H	0.161
11	H	0.167
12	H	0.166
13	H	0.167
14	H	0.161
15	H	0.172
16	H	0.172
17	H	0.171
18	H	0.171
19	H	0.175
20	H	0.170
21	H	0.170

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

	x	y	z	Total
	-0.125	0.302	0.000	0.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.186	-0.113	0.000
y	-0.113	-51.273	0.000
z	0.000	0.000	-50.577

Traceless
	x	y	z
x	-7.261	-0.113	0.000
y	-0.113	3.109	0.000
z	0.000	0.000	4.153

Polar
3z²-r²	8.305
x²-y²	-6.913
xy	-0.113
xz	0.000
yz	0.000

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

	x	y	z
x	7.745	-1.001	0.000
y	-1.001	17.859	0.000
z	0.000	0.000	13.981

<r²> (average value of r²) Å²

<r²>	437.196
(<r²>)^1/2	20.909

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

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