CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-350.084961
Energy at 298.15K	-350.097313
HF Energy	-350.084961
Nuclear repulsion energy	410.812967

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3090	21.75
2	A'	3116	3068	6.28
3	A'	3100	3053	12.78
4	A'	3042	2996	40.99
5	A'	2975	2930	81.53
6	A'	2969	2924	23.27
7	A'	2964	2918	2.61
8	A'	1606	1581	8.92
9	A'	1496	1473	10.69
10	A'	1480	1457	5.99
11	A'	1465	1443	0.06
12	A'	1456	1433	0.27
13	A'	1379	1358	0.79
14	A'	1346	1325	2.48
15	A'	1287	1267	1.04
16	A'	1203	1184	1.57
17	A'	1179	1161	0.20
18	A'	1085	1069	7.16
19	A'	1032	1016	4.02
20	A'	1018	1002	0.41
21	A'	1003	988	0.01
22	A'	975	960	0.02
23	A'	904	890	0.32
24	A'	875	862	1.31
25	A'	810	798	0.44
26	A'	745	733	23.33
27	A'	697	687	43.44
28	A'	587	578	4.43
29	A'	497	489	9.31
30	A'	306	301	0.04
31	A'	271	267	0.50
32	A'	96	94	0.31
33	A"	3125	3077	43.61
34	A"	3102	3054	7.93
35	A"	3037	2990	67.28
36	A"	3013	2967	10.66
37	A"	2991	2946	0.27
38	A"	1586	1562	0.66
39	A"	1468	1446	5.42
40	A"	1454	1432	4.92
41	A"	1339	1319	0.20
42	A"	1334	1314	0.35
43	A"	1298	1278	0.36
44	A"	1225	1206	0.33
45	A"	1158	1141	0.04
46	A"	1102	1086	3.80
47	A"	1049	1033	1.75
48	A"	956	941	0.01
49	A"	861	848	0.59
50	A"	831	818	0.02
51	A"	730	719	1.27
52	A"	625	615	0.01
53	A"	402	396	0.00
54	A"	339	334	0.11
55	A"	228	224	0.01
56	A"	75	74	0.02
57	A"	15	15	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39722.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 39114.6 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/aug-cc-pVTZ

A	B	C
0.14502	0.02850	0.02550

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.401	-0.738	1.202
C2	0.401	-2.133	1.206
C3	0.401	-2.836	0.000
C4	0.401	-2.133	-1.206
C5	0.401	-0.738	-1.202
C6	0.402	-0.019	0.000
C7	0.346	1.487	0.000
C8	-1.097	2.024	0.000
C9	-1.159	3.552	0.000
H10	0.405	-0.196	2.145
H11	0.406	-2.671	2.149
H12	0.404	-3.922	0.000
H13	0.406	-2.671	-2.149
H14	0.405	-0.196	-2.145
H15	0.872	1.878	0.880
H16	0.872	1.878	-0.880
H17	-1.622	1.626	-0.877
H18	-1.622	1.626	0.877
H19	-2.194	3.909	0.000
H20	-0.661	3.967	0.884
H21	-0.661	3.967	-0.884

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		1.3950	2.4180	2.7828	2.4045	1.4005	2.5298	3.3642	4.7207	1.0877	2.1530	3.4035	3.8693	3.3912	2.6770	3.3763	3.7420	3.1280	5.4570	4.8334	5.2549
C2	1.3950		1.3956	2.4113	2.7828	2.4330	3.8161	4.5802	6.0173	2.1528	1.0865	2.1574	3.3979	3.8705	4.0512	4.5450	4.7493	4.2810	6.6856	6.1996	6.5345
C3	2.4180	1.3956		1.3956	2.4180	2.8163	4.3235	5.0854	6.5756	3.4017	2.1556	1.0861	2.1556	3.4017	4.8182	4.8182	4.9762	4.9762	7.2270	6.9413	6.9413
C4	2.7828	2.4113	1.3956		1.3950	2.4330	3.8161	4.5802	6.0173	3.8705	3.3979	2.1574	1.0865	2.1528	4.5450	4.0512	4.2810	4.7493	6.6856	6.5345	6.1996
C5	2.4045	2.7828	2.4180	1.3950		1.4005	2.5298	3.3642	4.7207	3.3912	3.8693	3.4035	2.1530	1.0877	3.3763	2.6770	3.1280	3.7420	5.4570	5.2549	4.8334
C6	1.4005	2.4330	2.8163	2.4330	1.4005		1.5079	2.5342	3.8979	2.1526	3.4134	3.9023	3.4134	2.1526	2.1438	2.1438	2.7515	2.7515	4.7091	4.2191	4.2191
C7	2.5298	3.8161	4.3235	3.8161	2.5298	1.5079		1.5393	2.5552	2.7275	4.6816	5.4095	4.6816	2.7275	1.0973	1.0973	2.1588	2.1588	3.5098	2.8183	2.8183
C8	3.3642	4.5802	5.0854	4.5802	3.3642	2.5342	1.5393		1.5292	3.4333	5.3782	6.1324	5.3782	3.4333	2.1615	2.1615	1.0972	1.0972	2.1814	2.1781	2.1781
C9	4.7207	6.0173	6.5756	6.0173	4.7207	3.8979	2.5552	1.5292		4.5933	6.7676	7.6357	6.7676	4.5933	2.7757	2.7757	2.1667	2.1667	1.0949	1.0962	1.0962
H10	1.0877	2.1528	3.4017	3.8705	3.3912	2.1526	2.7275	3.4333	4.5933		2.4754	4.2995	4.9570	4.2906	2.4735	3.6976	4.0696	3.0060	5.3116	4.4782	5.2576
H11	2.1530	1.0865	2.1556	3.3979	3.8693	3.4134	4.6816	5.3782	6.7676	2.4754		2.4867	4.2987	4.9570	4.7457	5.4854	5.6332	4.9186	7.3949	6.8411	7.3758
H12	3.4035	2.1574	1.0861	2.1574	3.4035	3.9023	5.4095	6.1324	7.6357	4.2995	2.4867		2.4867	4.2995	5.8847	5.8847	5.9704	5.9704	8.2508	8.0089	8.0089
H13	3.8693	3.3979	2.1556	1.0865	2.1530	3.4134	4.6816	5.3782	6.7676	4.9570	4.2987	2.4867		2.4754	5.4854	4.7457	4.9186	5.6332	7.3949	7.3758	6.8411
H14	3.3912	3.8705	3.4017	2.1528	1.0877	2.1526	2.7275	3.4333	4.5933	4.2906	4.9570	4.2995	2.4754		3.6976	2.4735	3.0060	4.0696	5.3116	5.2576	4.4782
H15	2.6770	4.0512	4.8182	4.5450	3.3763	2.1438	1.0973	2.1615	2.7757	2.4735	4.7457	5.8847	5.4854	3.6976		1.7606	3.0612	2.5065	3.7821	2.5912	3.1350
H16	3.3763	4.5450	4.8182	4.0512	2.6770	2.1438	1.0973	2.1615	2.7757	3.6976	5.4854	5.8847	4.7457	2.4735	1.7606		2.5065	3.0612	3.7821	3.1350	2.5912
H17	3.7420	4.7493	4.9762	4.2810	3.1280	2.7515	2.1588	1.0972	2.1667	4.0696	5.6332	5.9704	4.9186	3.0060	3.0612	2.5065		1.7541	2.5124	3.0830	2.5303
H18	3.1280	4.2810	4.9762	4.7493	3.7420	2.7515	2.1588	1.0972	2.1667	3.0060	4.9186	5.9704	5.6332	4.0696	2.5065	3.0612	1.7541		2.5124	2.5303	3.0830
H19	5.4570	6.6856	7.2270	6.6856	5.4570	4.7091	3.5098	2.1814	1.0949	5.3116	7.3949	8.2508	7.3949	5.3116	3.7821	3.7821	2.5124	2.5124		1.7706	1.7706
H20	4.8334	6.1996	6.9413	6.5345	5.2549	4.2191	2.8183	2.1781	1.0962	4.4782	6.8411	8.0089	7.3758	5.2576	2.5912	3.1350	3.0830	2.5303	1.7706		1.7686
H21	5.2549	6.5345	6.9413	6.1996	4.8334	4.2191	2.8183	2.1781	1.0962	5.2576	7.3758	8.0089	6.8411	4.4782	3.1350	2.5912	2.5303	3.0830	1.7706	1.7686

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	120.106	C1	C2	H11	119.850
C1	C6	C5	118.288	C1	C6	C7	120.831
C2	C1	C6	120.996	C2	C1	H10	119.744
C2	C3	C4	119.508	C2	C3	H12	120.246
C3	C2	H11	120.043	C3	C4	C5	120.106
C3	C4	H13	120.043	C4	C3	H12	120.246
C4	C5	C6	120.996	C4	C5	H14	119.744
C5	C4	H13	119.850	C5	C6	C7	120.831
C6	C1	H10	119.260	C6	C5	H14	119.260
C6	C7	C8	112.533	C6	C7	H15	109.741
C6	C7	H16	109.741	C7	C8	C9	112.756
C7	C8	H17	108.775	C7	C8	H18	108.775
C8	C7	H15	108.981	C8	C7	H16	108.981
C8	C9	H19	111.384	C8	C9	H20	111.048
C8	C9	H21	111.048	C9	C8	H17	110.084
C9	C8	H18	110.084	H15	C7	H16	106.688
H17	C8	H18	106.136	H19	C9	H20	107.821
H19	C9	H21	107.821	H20	C9	H21	107.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.859
2	C	-0.476
3	C	-0.092
4	C	-0.476
5	C	-0.859
6	C	1.281
7	C	0.089
8	C	-0.063
9	C	-0.641
10	H	0.262
11	H	0.302
12	H	0.375
13	H	0.302
14	H	0.262
15	H	0.002
16	H	0.002
17	H	0.108
18	H	0.108
19	H	0.082
20	H	0.146
21	H	0.146

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

	x	y	z	Total
	-0.169	0.425	0.000	0.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.324	-0.085	0.000
y	-0.085	-53.541	0.000
z	0.000	0.000	-52.426

Traceless
	x	y	z
x	-6.341	-0.085	0.000
y	-0.085	2.334	0.000
z	0.000	0.000	4.007

Polar
3z²-r²	8.013
x²-y²	-5.783
xy	-0.085
xz	0.000
yz	0.000

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

	x	y	z
x	11.883	-1.280	0.000
y	-1.280	21.459	0.000
z	0.000	0.000	16.456

<r²> (average value of r²) Å²

<r²>	439.135
(<r²>)^1/2	20.956

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

using model chemistry: B97D3/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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