CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-349.987640
Energy at 298.15K	-349.999932
HF Energy	-349.987640
Nuclear repulsion energy	409.035464

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3095	26.11
2	A'	3127	3073	7.90
3	A'	3112	3058	14.27
4	A'	3058	3005	45.36
5	A'	2982	2931	81.99
6	A'	2976	2925	38.64
7	A'	2971	2920	4.22
8	A'	1614	1586	8.37
9	A'	1498	1472	9.71
10	A'	1484	1458	6.44
11	A'	1470	1445	0.14
12	A'	1462	1437	0.35
13	A'	1384	1361	1.37
14	A'	1350	1327	2.14
15	A'	1285	1263	1.66
16	A'	1202	1182	1.52
17	A'	1182	1162	0.21
18	A'	1086	1067	7.86
19	A'	1032	1014	4.58
20	A'	1021	1004	0.30
21	A'	996	979	0.02
22	A'	960	943	0.02
23	A'	895	880	0.06
24	A'	874	859	1.86
25	A'	808	794	0.38
26	A'	735	723	32.21
27	A'	689	677	44.39
28	A'	584	574	4.57
29	A'	493	485	10.35
30	A'	306	301	0.02
31	A'	271	266	0.68
32	A'	95	94	0.38
33	A"	3136	3082	53.09
34	A"	3113	3059	9.49
35	A"	3052	2999	73.10
36	A"	3027	2975	13.76
37	A"	3006	2954	0.62
38	A"	1593	1565	0.65
39	A"	1474	1449	7.29
40	A"	1455	1430	4.16
41	A"	1355	1332	0.18
42	A"	1331	1308	0.49
43	A"	1297	1274	0.45
44	A"	1224	1203	0.37
45	A"	1162	1142	0.04
46	A"	1104	1085	4.38
47	A"	1050	1032	1.89
48	A"	939	923	0.01
49	A"	862	847	0.77
50	A"	824	810	0.02
51	A"	733	720	1.14
52	A"	622	612	0.02
53	A"	399	392	0.00
54	A"	341	335	0.07
55	A"	233	229	0.01
56	A"	77	75	0.02
57	A"	20	19	0.03

Unscaled Zero Point Vibrational Energy (zpe) 39788.9 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 39104.5 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 B97D3/6-31+G**

A	B	C
0.14359	0.02827	0.02529

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.404	-0.739	1.209
C2	0.404	-2.142	1.212
C3	0.403	-2.848	0.000
C4	0.404	-2.142	-1.212
C5	0.404	-0.739	-1.209
C6	0.404	-0.018	0.000
C7	0.346	1.495	0.000
C8	-1.102	2.031	0.000
C9	-1.166	3.564	0.000
H10	0.407	-0.195	2.155
H11	0.408	-2.682	2.159
H12	0.407	-3.938	0.000
H13	0.408	-2.682	-2.159
H14	0.407	-0.195	-2.155
H15	0.874	1.888	0.883
H16	0.874	1.888	-0.883
H17	-1.629	1.631	-0.881
H18	-1.629	1.631	0.881
H19	-2.205	3.921	0.000
H20	-0.667	3.981	0.888
H21	-0.667	3.981	-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		1.4021	2.4305	2.7974	2.4171	1.4076	2.5406	3.3770	4.7377	1.0917	2.1625	3.4195	3.8879	3.4072	2.6884	3.3910	3.7571	3.1398	5.4762	4.8508	5.2746
C2	1.4021		1.4030	2.4242	2.7974	2.4453	3.8332	4.5987	6.0406	2.1628	1.0905	2.1673	3.4145	3.8891	4.0697	4.5658	4.7690	4.2982	6.7106	6.2238	6.5604
C3	2.4305	1.4030		1.4030	2.4305	2.8303	4.3431	5.1063	6.6016	3.4179	2.1659	1.0901	2.1659	3.4179	4.8404	4.8404	4.9969	4.9969	7.2545	6.9691	6.9691
C4	2.7974	2.4242	1.4030		1.4021	2.4453	3.8332	4.5987	6.0406	3.8891	3.4145	2.1673	1.0905	2.1628	4.5658	4.0697	4.2982	4.7690	6.7106	6.5604	6.2238
C5	2.4171	2.7974	2.4305	1.4021		1.4076	2.5406	3.3770	4.7377	3.4072	3.8879	3.4195	2.1625	1.0917	3.3910	2.6884	3.1398	3.7571	5.4762	5.2746	4.8508
C6	1.4076	2.4453	2.8303	2.4453	1.4076		1.5135	2.5430	3.9111	2.1621	3.4291	3.9204	3.4291	2.1621	2.1521	2.1521	2.7618	2.7618	4.7249	4.2338	4.2338
C7	2.5406	3.8332	4.3431	3.8332	2.5406	1.5135		1.5444	2.5632	2.7390	4.7018	5.4331	4.7018	2.7390	1.1015	1.1015	2.1667	2.1667	3.5212	2.8277	2.8277
C8	3.3770	4.5987	5.1063	4.5987	3.3770	2.5430	1.5444		1.5343	3.4464	5.3995	6.1571	5.3995	3.4464	2.1690	2.1690	1.1014	1.1014	2.1884	2.1859	2.1859
C9	4.7377	6.0406	6.6016	6.0406	4.7377	3.9111	2.5632	1.5343		4.6099	6.7935	7.6655	6.7935	4.6099	2.7843	2.7843	2.1741	2.1741	1.0989	1.1002	1.1002
H10	1.0917	2.1628	3.4179	3.8891	3.4072	2.1621	2.7390	3.4464	4.6099		2.4865	4.3191	4.9795	4.3097	2.4842	3.7130	4.0859	3.0174	5.3303	4.4942	5.2772
H11	2.1625	1.0905	2.1659	3.4145	3.8879	3.4291	4.7018	5.3995	6.7935	2.4865		2.4985	4.3189	4.9795	4.7668	5.5094	5.6561	4.9381	7.4223	6.8675	7.4047
H12	3.4195	2.1673	1.0901	2.1673	3.4195	3.9204	5.4331	6.1571	7.6655	4.3191	2.4985		2.4985	4.3191	5.9109	5.9109	5.9947	5.9947	8.2820	8.0407	8.0407
H13	3.8879	3.4145	2.1659	1.0905	2.1625	3.4291	4.7018	5.3995	6.7935	4.9795	4.3189	2.4985		2.4865	5.5094	4.7668	4.9381	5.6561	7.4223	7.4047	6.8675
H14	3.4072	3.8891	3.4179	2.1628	1.0917	2.1621	2.7390	3.4464	4.6099	4.3097	4.9795	4.3191	2.4865		3.7130	2.4842	3.0174	4.0859	5.3303	5.2772	4.4942
H15	2.6884	4.0697	4.8404	4.5658	3.3910	2.1521	1.1015	2.1690	2.7843	2.4842	4.7668	5.9109	5.5094	3.7130		1.7670	3.0726	2.5156	3.7943	2.5992	3.1453
H16	3.3910	4.5658	4.8404	4.0697	2.6884	2.1521	1.1015	2.1690	2.7843	3.7130	5.5094	5.9109	4.7668	2.4842	1.7670		2.5156	3.0726	3.7943	3.1453	2.5992
H17	3.7571	4.7690	4.9969	4.2982	3.1398	2.7618	2.1667	1.1014	2.1741	4.0859	5.6561	5.9947	4.9381	3.0174	3.0726	2.5156		1.7613	2.5203	3.0940	2.5389
H18	3.1398	4.2982	4.9969	4.7690	3.7571	2.7618	2.1667	1.1014	2.1741	3.0174	4.9381	5.9947	5.6561	4.0859	2.5156	3.0726	1.7613		2.5203	2.5389	3.0940
H19	5.4762	6.7106	7.2545	6.7106	5.4762	4.7249	3.5212	2.1884	1.0989	5.3303	7.4223	8.2820	7.4223	5.3303	3.7943	3.7943	2.5203	2.5203		1.7771	1.7771
H20	4.8508	6.2238	6.9691	6.5604	5.2746	4.2338	2.8277	2.1859	1.1002	4.4942	6.8675	8.0407	7.4047	5.2772	2.5992	3.1453	3.0940	2.5389	1.7771		1.7754
H21	5.2746	6.5604	6.9691	6.2238	4.8508	4.2338	2.8277	2.1859	1.1002	5.2772	7.4047	8.0407	6.8675	4.4942	3.1453	2.5992	2.5389	3.0940	1.7771	1.7754

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	120.102	C1	C2	H11	119.846
C1	C6	C5	118.256	C1	C6	C7	120.845
C2	C1	C6	121.019	C2	C1	H10	119.750
C2	C3	C4	119.502	C2	C3	H12	120.249
C3	C2	H11	120.051	C3	C4	C5	120.102
C3	C4	H13	120.051	C4	C3	H12	120.249
C4	C5	C6	121.019	C4	C5	H14	119.750
C5	C4	H13	119.846	C5	C6	C7	120.845
C6	C1	H10	119.231	C6	C5	H14	119.231
C6	C7	C8	112.673	C6	C7	H15	109.755
C6	C7	H16	109.755	C7	C8	C9	112.919
C7	C8	H17	108.776	C7	C8	H18	108.776
C8	C7	H15	108.966	C8	C7	H16	108.966
C8	C9	H19	111.494	C8	C9	H20	111.053
C8	C9	H21	111.053	C9	C8	H17	110.023
C9	C8	H18	110.023	H15	C7	H16	106.533
H17	C8	H18	106.081	H19	C9	H20	107.760
H19	C9	H21	107.760	H20	C9	H21	107.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	C	-0.224
3	C	-0.100
4	C	-0.224
5	C	-0.165
6	C	0.478
7	C	-0.481
8	C	-0.190
9	C	-0.610
10	H	0.123
11	H	0.132
12	H	0.131
13	H	0.132
14	H	0.123
15	H	0.142
16	H	0.142
17	H	0.150
18	H	0.150
19	H	0.154
20	H	0.151
21	H	0.151

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

	x	y	z	Total
	-0.178	0.406	0.000	0.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.880	-0.135	0.000
y	-0.135	-53.230	0.000
z	0.000	0.000	-52.274

Traceless
	x	y	z
x	-7.128	-0.135	0.000
y	-0.135	2.847	0.000
z	0.000	0.000	4.281

Polar
3z²-r²	8.563
x²-y²	-6.650
xy	-0.135
xz	0.000
yz	0.000

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

	x	y	z
x	11.163	-1.183	0.000
y	-1.183	20.681	0.000
z	0.000	0.000	16.020

<r²> (average value of r²) Å²

<r²>	442.470
(<r²>)^1/2	21.035

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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