CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-350.148242
Energy at 298.15K	-350.160840
HF Energy	-350.148242
Nuclear repulsion energy	411.080953

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3091	14.53
2	A'	3204	3070	4.66
3	A'	3188	3055	9.54
4	A'	3137	3006	33.83
5	A'	3060	2932	52.89
6	A'	3050	2923	33.43
7	A'	3047	2920	6.13
8	A'	1676	1606	9.36
9	A'	1530	1466	13.26
10	A'	1488	1426	7.88
11	A'	1473	1411	0.11
12	A'	1467	1406	0.48
13	A'	1394	1336	2.52
14	A'	1373	1316	1.05
15	A'	1300	1246	0.63
16	A'	1233	1181	0.64
17	A'	1198	1148	0.17
18	A'	1116	1069	6.53
19	A'	1071	1026	0.56
20	A'	1060	1015	3.85
21	A'	1014	972	0.20
22	A'	999	957	0.01
23	A'	927	888	0.17
24	A'	907	869	2.18
25	A'	830	796	0.69
26	A'	764	732	27.76
27	A'	713	683	45.69
28	A'	595	570	5.18
29	A'	509	488	9.40
30	A'	311	298	0.03
31	A'	277	266	0.56
32	A'	104	99	0.32
33	A"	3213	3079	29.90
34	A"	3190	3057	5.23
35	A"	3131	3000	56.42
36	A"	3108	2978	9.79
37	A"	3086	2957	0.47
38	A"	1653	1584	0.72
39	A"	1483	1422	1.73
40	A"	1476	1414	10.73
41	A"	1382	1324	0.14
42	A"	1345	1289	0.29
43	A"	1311	1256	0.37
44	A"	1239	1187	0.25
45	A"	1174	1125	0.01
46	A"	1122	1075	5.50
47	A"	1070	1025	1.29
48	A"	983	942	0.01
49	A"	869	833	0.61
50	A"	853	817	0.05
51	A"	737	706	1.45
52	A"	630	604	0.02
53	A"	412	395	0.00
54	A"	345	331	0.11
55	A"	239	229	0.01
56	A"	87	83	0.02
57	A"	39	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40707.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 39009.5 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.14592	0.02851	0.02550

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.741	1.202
C2	0.389	-2.136	1.205
C3	0.389	-2.839	0.000
C4	0.389	-2.136	-1.205
C5	0.389	-0.741	-1.202
C6	0.388	-0.023	0.000
C7	0.347	1.483	0.000
C8	-1.082	2.037	0.000
C9	-1.118	3.561	0.000
H10	0.394	-0.201	2.150
H11	0.394	-2.676	2.152
H12	0.392	-3.929	0.000
H13	0.394	-2.676	-2.152
H14	0.394	-0.201	-2.150
H15	0.880	1.864	0.883
H16	0.880	1.864	-0.883
H17	-1.616	1.651	-0.880
H18	-1.616	1.651	0.880
H19	-2.151	3.932	0.000
H20	-0.614	3.968	0.887
H21	-0.614	3.968	-0.887

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		1.3949	2.4179	2.7816	2.4034	1.3997	2.5286	3.3656	4.7142	1.0912	2.1555	3.4070	3.8719	3.3946	2.6705	3.3726	3.7512	3.1374	5.4529	4.8254	5.2486
C2	1.3949		1.3951	2.4097	2.7816	2.4320	3.8148	4.5860	6.0149	2.1538	1.0903	2.1603	3.4001	3.8727	4.0433	4.5390	4.7647	4.2969	6.6876	6.1943	6.5303
C3	2.4179	1.3951		1.3951	2.4179	2.8159	4.3227	5.0933	6.5752	3.4035	2.1584	1.0899	2.1584	3.4035	4.8110	4.8110	4.9949	4.9949	7.2318	6.9379	6.9379
C4	2.7816	2.4097	1.3951		1.3949	2.4320	3.8148	4.5860	6.0149	3.8727	3.4001	2.1603	1.0903	2.1538	4.5390	4.0433	4.2969	4.7647	6.6876	6.5303	6.1943
C5	2.4034	2.7816	2.4179	1.3949		1.3997	2.5286	3.3656	4.7142	3.3946	3.8719	3.4070	2.1555	1.0912	3.3726	2.6705	3.1374	3.7512	5.4529	5.2486	4.8254
C6	1.3997	2.4320	2.8159	2.4320	1.3997		1.5072	2.5311	3.8879	2.1568	3.4157	3.9057	3.4157	2.1568	2.1413	2.1413	2.7551	2.7551	4.7001	4.2101	4.2101
C7	2.5286	3.8148	4.3227	3.8148	2.5286	1.5072		1.5324	2.5421	2.7309	4.6831	5.4126	4.6831	2.7309	1.0994	1.0994	2.1570	2.1570	3.4976	2.8081	2.8081
C8	3.3656	4.5860	5.0933	4.5860	3.3656	2.5311	1.5324		1.5243	3.4361	5.3872	6.1456	5.3872	3.4361	2.1582	2.1582	1.0990	1.0990	2.1755	2.1761	2.1761
C9	4.7142	6.0149	6.5752	6.0149	4.7142	3.8879	2.5421	1.5243		4.5887	6.7687	7.6408	6.7687	4.5887	2.7656	2.7656	2.1613	2.1613	1.0973	1.0984	1.0984
H10	1.0912	2.1538	3.4035	3.8727	3.3946	2.1568	2.7309	3.4361	4.5887		2.4753	4.3039	4.9630	4.2991	2.4706	3.7006	4.0795	3.0131	5.3081	4.4710	5.2551
H11	2.1555	1.0903	2.1584	3.4001	3.8719	3.4157	4.6831	5.3872	6.7687	2.4753		2.4905	4.3043	4.9630	4.7393	5.4827	5.6523	4.9372	7.4008	6.8382	7.3754
H12	3.4070	2.1603	1.0899	2.1603	3.4070	3.9057	5.4126	6.1456	7.6408	4.3039	2.4905		2.4905	4.3039	5.8807	5.8807	5.9948	5.9948	8.2623	8.0105	8.0105
H13	3.8719	3.4001	2.1584	1.0903	2.1555	3.4157	4.6831	5.3872	6.7687	4.9630	4.3043	2.4905		2.4753	5.4827	4.7393	4.9372	5.6523	7.4008	7.3754	6.8382
H14	3.3946	3.8727	3.4035	2.1538	1.0912	2.1568	2.7309	3.4361	4.5887	4.2991	4.9630	4.3039	2.4753		3.7006	2.4706	3.0131	4.0795	5.3081	5.2551	4.4710
H15	2.6705	4.0433	4.8110	4.5390	3.3726	2.1413	1.0994	2.1582	2.7656	2.4706	4.7393	5.8807	5.4827	3.7006		1.7656	3.0625	2.5045	3.7732	2.5803	3.1289
H16	3.3726	4.5390	4.8110	4.0433	2.6705	2.1413	1.0994	2.1582	2.7656	3.7006	5.4827	5.8807	4.7393	2.4706	1.7656		2.5045	3.0625	3.7732	3.1289	2.5803
H17	3.7512	4.7647	4.9949	4.2969	3.1374	2.7551	2.1570	1.0990	2.1613	4.0795	5.6523	5.9948	4.9372	3.0131	3.0625	2.5045		1.7594	2.5031	3.0816	2.5248
H18	3.1374	4.2969	4.9949	4.7647	3.7512	2.7551	2.1570	1.0990	2.1613	3.0131	4.9372	5.9948	5.6523	4.0795	2.5045	3.0625	1.7594		2.5031	2.5248	3.0816
H19	5.4529	6.6876	7.2318	6.6876	5.4529	4.7001	3.4976	2.1755	1.0973	5.3081	7.4008	8.2623	7.4008	5.3081	3.7732	3.7732	2.5031	2.5031		1.7745	1.7745
H20	4.8254	6.1943	6.9379	6.5303	5.2486	4.2101	2.8081	2.1761	1.0984	4.4710	6.8382	8.0105	7.3754	5.2551	2.5803	3.1289	3.0816	2.5248	1.7745		1.7742
H21	5.2486	6.5303	6.9379	6.1943	4.8254	4.2101	2.8081	2.1761	1.0984	5.2551	7.3754	8.0105	6.8382	4.4710	3.1289	2.5803	2.5248	3.0816	1.7745	1.7742

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	120.143	C1	C2	H11	119.804
C1	C6	C5	118.304	C1	C6	C7	120.837
C2	C1	C6	120.977	C2	C1	H10	119.571
C2	C3	C4	119.455	C2	C3	H12	120.272
C3	C2	H11	120.052	C3	C4	C5	120.143
C3	C4	H13	120.052	C4	C3	H12	120.272
C4	C5	C6	120.977	C4	C5	H14	119.571
C5	C4	H13	119.804	C5	C6	C7	120.837
C6	C1	H10	119.451	C6	C5	H14	119.451
C6	C7	C8	112.758	C6	C7	H15	109.471
C6	C7	H16	109.471	C7	C8	C9	112.537
C7	C8	H17	108.997	C7	C8	H18	108.997
C8	C7	H15	109.069	C8	C7	H16	109.069
C8	C9	H19	111.118	C8	C9	H20	111.092
C8	C9	H21	111.092	C9	C8	H17	109.886
C9	C8	H18	109.886	H15	C7	H16	106.826
H17	C8	H18	106.339	H19	C9	H20	107.830
H19	C9	H21	107.830	H20	C9	H21	107.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.492
2	C	0.169
3	C	0.504
4	C	0.169
5	C	0.492
6	C	1.972
7	C	0.322
8	C	0.615
9	C	0.387
10	H	-0.826
11	H	-0.592
12	H	-0.576
13	H	-0.592
14	H	-0.826
15	H	-0.375
16	H	-0.375
17	H	-0.307
18	H	-0.307
19	H	-0.130
20	H	-0.107
21	H	-0.107

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

	x	y	z	Total
	-0.163	0.418	0.000	0.448
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.434	-0.122	0.000
y	-0.122	-52.773	0.000
z	0.000	0.000	-51.673

Traceless
	x	y	z
x	-7.211	-0.122	0.000
y	-0.122	2.780	0.000
z	0.000	0.000	4.431

Polar
3z²-r²	8.862
x²-y²	-6.661
xy	-0.122
xz	0.000
yz	0.000

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

	x	y	z
x	11.543	-1.155	0.000
y	-1.155	20.651	0.000
z	0.000	0.000	16.004

<r²> (average value of r²) Å²

<r²>	438.660
(<r²>)^1/2	20.944

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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