CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-350.139026
Energy at 298.15K	-350.151611
HF Energy	-350.139026
Nuclear repulsion energy	412.097935

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3080	15.57
2	A'	3204	3059	4.25
3	A'	3188	3043	9.43
4	A'	3140	2998	29.61
5	A'	3060	2921	54.83
6	A'	3054	2916	23.41
7	A'	3047	2909	5.02
8	A'	1673	1597	6.64
9	A'	1539	1470	14.41
10	A'	1510	1442	5.27
11	A'	1494	1427	0.14
12	A'	1484	1417	0.41
13	A'	1409	1345	1.17
14	A'	1384	1321	1.49
15	A'	1310	1251	1.76
16	A'	1237	1181	1.04
17	A'	1206	1152	0.14
18	A'	1119	1068	7.10
19	A'	1067	1019	1.40
20	A'	1062	1014	1.39
21	A'	1019	973	0.30
22	A'	1001	955	0.06
23	A'	936	894	0.28
24	A'	909	867	1.77
25	A'	832	794	0.92
26	A'	774	739	25.04
27	A'	724	692	26.14
28	A'	596	569	3.91
29	A'	511	487	5.52
30	A'	310	296	0.05
31	A'	278	265	0.50
32	A'	104	99	0.21
33	A"	3213	3067	30.73
34	A"	3189	3045	5.11
35	A"	3135	2993	45.87
36	A"	3107	2966	13.05
37	A"	3085	2945	0.51
38	A"	1651	1576	1.01
39	A"	1500	1432	3.50
40	A"	1492	1424	9.73
41	A"	1370	1308	0.15
42	A"	1354	1293	0.52
43	A"	1322	1262	0.19
44	A"	1250	1194	0.23
45	A"	1182	1129	0.03
46	A"	1128	1077	4.72
47	A"	1073	1024	0.67
48	A"	970	926	0.01
49	A"	876	836	0.50
50	A"	869	830	0.27
51	A"	744	710	1.70
52	A"	630	602	0.03
53	A"	415	396	0.00
54	A"	342	326	0.05
55	A"	243	232	0.01
56	A"	90	86	0.01
57	A"	35	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40833.0 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 38983.3 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.14682	0.02861	0.02560

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.742	1.197
C2	0.387	-2.132	1.200
C3	0.387	-2.832	0.000
C4	0.387	-2.132	-1.200
C5	0.387	-0.742	-1.197
C6	0.386	-0.027	0.000
C7	0.349	1.478	0.000
C8	-1.079	2.034	0.000
C9	-1.114	3.558	0.000
H10	0.393	-0.203	2.140
H11	0.392	-2.668	2.143
H12	0.390	-3.916	0.000
H13	0.392	-2.668	-2.143
H14	0.393	-0.203	-2.140
H15	0.881	1.859	0.879
H16	0.881	1.859	-0.879
H17	-1.612	1.649	-0.876
H18	-1.612	1.649	0.876
H19	-2.141	3.931	0.000
H20	-0.611	3.964	0.883
H21	-0.611	3.964	-0.883

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		1.3893	2.4084	2.7713	2.3949	1.3945	2.5229	3.3606	4.7099	1.0861	2.1456	3.3924	3.8560	3.3807	2.6664	3.3643	3.7433	3.1332	5.4466	4.8217	5.2419
C2	1.3893		1.3898	2.4008	2.7713	2.4224	3.8042	4.5767	6.0059	2.1456	1.0848	2.1508	3.3864	3.8573	4.0334	4.5264	4.7538	4.2887	6.6774	6.1854	6.5191
C3	2.4084	1.3898		1.3898	2.4084	2.8044	4.3101	5.0822	6.5642	3.3901	2.1494	1.0843	2.1494	3.3901	4.7976	4.7976	4.9838	4.9838	7.2198	6.9258	6.9258
C4	2.7713	2.4008	1.3898		1.3893	2.4224	3.8042	4.5767	6.0059	3.8573	3.3864	2.1508	1.0848	2.1456	4.5264	4.0334	4.2887	4.7538	6.6774	6.5191	6.1854
C5	2.3949	2.7713	2.4084	1.3893		1.3945	2.5229	3.3606	4.7099	3.3807	3.8560	3.3924	2.1456	1.0861	3.3643	2.6664	3.1332	3.7433	5.4466	5.2419	4.8217
C6	1.3945	2.4224	2.8044	2.4224	1.3945		1.5060	2.5297	3.8872	2.1471	3.4010	3.8887	3.4010	2.1471	2.1387	2.1387	2.7515	2.7515	4.6966	4.2084	4.2084
C7	2.5229	3.8042	4.3101	3.8042	2.5229	1.5060		1.5325	2.5431	2.7214	4.6676	5.3944	4.6676	2.7214	1.0956	1.0956	2.1543	2.1543	3.4953	2.8077	2.8077
C8	3.3606	4.5767	5.0822	4.5767	3.3606	2.5297	1.5325		1.5246	3.4279	5.3733	6.1293	5.3733	3.4279	2.1554	2.1554	1.0953	1.0953	2.1737	2.1735	2.1735
C9	4.7099	6.0059	6.5642	6.0059	4.7099	3.8872	2.5431	1.5246		4.5821	6.7552	7.6246	6.7552	4.5821	2.7643	2.7643	2.1593	2.1593	1.0930	1.0941	1.0941
H10	1.0861	2.1456	3.3901	3.8573	3.3807	2.1471	2.7214	3.4279	4.5821		2.4656	4.2861	4.9421	4.2799	2.4652	3.6878	4.0673	3.0074	5.2997	4.4669	5.2450
H11	2.1456	1.0848	2.1494	3.3864	3.8560	3.4010	4.6676	5.3733	6.7552	2.4656		2.4801	4.2864	4.9421	4.7254	5.4647	5.6363	4.9253	7.3865	6.8255	7.3591
H12	3.3924	2.1508	1.0843	2.1508	3.3924	3.8887	5.3944	6.1293	7.6246	4.2861	2.4801		2.4801	4.2861	5.8619	5.8619	5.9788	5.9788	8.2454	7.9930	7.9930
H13	3.8560	3.3864	2.1494	1.0848	2.1456	3.4010	4.6676	5.3733	6.7552	4.9421	4.2864	2.4801		2.4656	5.4647	4.7254	4.9253	5.6363	7.3865	7.3591	6.8255
H14	3.3807	3.8573	3.3901	2.1456	1.0861	2.1471	2.7214	3.4279	4.5821	4.2799	4.9421	4.2861	2.4656		3.6878	2.4652	3.0074	4.0673	5.2997	5.2450	4.4669
H15	2.6664	4.0334	4.7976	4.5264	3.3643	2.1387	1.0956	2.1554	2.7643	2.4652	4.7254	5.8619	5.4647	3.6878		1.7576	3.0558	2.5018	3.7685	2.5809	3.1248
H16	3.3643	4.5264	4.7976	4.0334	2.6664	2.1387	1.0956	2.1554	2.7643	3.6878	5.4647	5.8619	4.7254	2.4652	1.7576		2.5018	3.0558	3.7685	3.1248	2.5809
H17	3.7433	4.7538	4.9838	4.2887	3.1332	2.7515	2.1543	1.0953	2.1593	4.0673	5.6363	5.9788	4.9253	3.0074	3.0558	2.5018		1.7519	2.5011	3.0754	2.5228
H18	3.1332	4.2887	4.9838	4.7538	3.7433	2.7515	2.1543	1.0953	2.1593	3.0074	4.9253	5.9788	5.6363	4.0673	2.5018	3.0558	1.7519		2.5011	2.5228	3.0754
H19	5.4466	6.6774	7.2198	6.6774	5.4466	4.6966	3.4953	2.1737	1.0930	5.2997	7.3865	8.2454	7.3865	5.2997	3.7685	3.7685	2.5011	2.5011		1.7671	1.7671
H20	4.8217	6.1854	6.9258	6.5191	5.2419	4.2084	2.8077	2.1735	1.0941	4.4669	6.8255	7.9930	7.3591	5.2450	2.5809	3.1248	3.0754	2.5228	1.7671		1.7657
H21	5.2419	6.5191	6.9258	6.1854	4.8217	4.2084	2.8077	2.1735	1.0941	5.2450	7.3591	7.9930	6.8255	4.4669	3.1248	2.5809	2.5228	3.0754	1.7671	1.7657

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	120.137	C1	C2	H11	119.773
C1	C6	C5	118.335	C1	C6	C7	120.823
C2	C1	C6	120.956	C2	C1	H10	119.669
C2	C3	C4	119.479	C2	C3	H12	120.260
C3	C2	H11	120.090	C3	C4	C5	120.137
C3	C4	H13	120.090	C4	C3	H12	120.260
C4	C5	C6	120.956	C4	C5	H14	119.669
C5	C4	H13	119.773	C5	C6	C7	120.823
C6	C1	H10	119.375	C6	C5	H14	119.375
C6	C7	C8	112.716	C6	C7	H15	109.576
C6	C7	H16	109.576	C7	C8	C9	112.581
C7	C8	H17	108.991	C7	C8	H18	108.991
C8	C7	H15	109.062	C8	C7	H16	109.062
C8	C9	H19	111.215	C8	C9	H20	111.135
C8	C9	H21	111.135	C9	C8	H17	109.930
C9	C8	H18	109.930	H15	C7	H16	106.664
H17	C8	H18	106.208	H19	C9	H20	107.797
H19	C9	H21	107.797	H20	C9	H21	107.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.126
3	C	-0.151
4	C	-0.126
5	C	-0.211
6	C	0.285
7	C	-0.352
8	C	-0.220
9	C	-0.451
10	H	0.119
11	H	0.126
12	H	0.127
13	H	0.126
14	H	0.119
15	H	0.131
16	H	0.131
17	H	0.132
18	H	0.132
19	H	0.141
20	H	0.140
21	H	0.140

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

	x	y	z	Total
	-0.123	0.319	0.000	0.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.557	-0.077	0.000
y	-0.077	-51.354	0.000
z	0.000	0.000	-50.531

Traceless
	x	y	z
x	-6.614	-0.077	0.000
y	-0.077	2.690	0.000
z	0.000	0.000	3.924

Polar
3z²-r²	7.848
x²-y²	-6.203
xy	-0.077
xz	0.000
yz	0.000

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

	x	y	z
x	8.547	-1.069	0.000
y	-1.069	18.405	0.000
z	0.000	0.000	14.248

<r²> (average value of r²) Å²

<r²>	436.145
(<r²>)^1/2	20.884

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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