CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-350.137144
Energy at 298.15K	-350.149716
HF Energy	-350.137144
Nuclear repulsion energy	411.222659

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3080	16.17
2	A'	3214	3059	4.29
3	A'	3198	3044	10.20
4	A'	3144	2992	33.83
5	A'	3065	2918	56.39
6	A'	3059	2911	37.07
7	A'	3054	2907	3.96
8	A'	1680	1599	8.43
9	A'	1544	1470	13.13
10	A'	1515	1442	9.45
11	A'	1501	1429	0.44
12	A'	1493	1421	0.46
13	A'	1418	1350	3.45
14	A'	1388	1321	0.96
15	A'	1314	1251	0.61
16	A'	1238	1178	0.46
17	A'	1210	1151	0.19
18	A'	1120	1066	8.27
19	A'	1067	1016	2.67
20	A'	1062	1011	2.25
21	A'	1020	971	0.14
22	A'	1007	959	0.02
23	A'	934	889	0.33
24	A'	909	865	2.23
25	A'	832	792	0.93
26	A'	765	728	39.16
27	A'	716	681	44.65
28	A'	597	568	5.24
29	A'	508	484	10.16
30	A'	311	296	0.01
31	A'	278	265	0.75
32	A'	103	98	0.37
33	A"	3223	3067	32.33
34	A"	3199	3045	6.23
35	A"	3138	2987	54.19
36	A"	3113	2963	12.59
37	A"	3092	2943	0.68
38	A"	1658	1578	0.90
39	A"	1506	1433	6.88
40	A"	1497	1425	7.59
41	A"	1383	1316	0.12
42	A"	1362	1296	0.42
43	A"	1324	1260	0.45
44	A"	1251	1191	0.31
45	A"	1187	1130	0.02
46	A"	1130	1076	5.92
47	A"	1077	1025	1.57
48	A"	988	940	0.01
49	A"	878	836	0.80
50	A"	862	820	0.06
51	A"	746	710	1.49
52	A"	634	603	0.03
53	A"	414	394	0.00
54	A"	344	328	0.07
55	A"	242	230	0.01
56	A"	87	83	0.02
57	A"	34	32	0.03

Unscaled Zero Point Vibrational Energy (zpe) 40932.8 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 38959.8 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 mPW1PW91/6-31+G**

A	B	C
0.14624	0.02848	0.02547

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.743	1.201
C2	0.389	-2.137	1.204
C3	0.389	-2.840	0.000
C4	0.389	-2.137	-1.204
C5	0.389	-0.743	-1.201
C6	0.388	-0.026	0.000
C7	0.346	1.482	0.000
C8	-1.083	2.040	0.000
C9	-1.116	3.566	0.000
H10	0.394	-0.204	2.145
H11	0.394	-2.675	2.148
H12	0.392	-3.926	0.000
H13	0.394	-2.675	-2.148
H14	0.394	-0.204	-2.145
H15	0.879	1.863	0.879
H16	0.879	1.863	-0.879
H17	-1.616	1.656	-0.877
H18	-1.616	1.656	0.877
H19	-2.144	3.939	0.000
H20	-0.614	3.972	0.883
H21	-0.614	3.972	-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		1.3940	2.4165	2.7801	2.4022	1.3991	2.5292	3.3702	4.7200	1.0871	2.1508	3.4013	3.8658	3.3892	2.6713	3.3704	3.7546	3.1440	5.4576	4.8315	5.2524
C2	1.3940		1.3943	2.4084	2.7801	2.4309	3.8148	4.5902	6.0202	2.1500	1.0858	2.1558	3.3948	3.8671	4.0432	4.5367	4.7690	4.3035	6.6926	6.1997	6.5339
C3	2.4165	1.3943		1.3943	2.4165	2.8145	4.3225	5.0975	6.5805	3.3985	2.1542	1.0854	2.1542	3.3985	4.8096	4.8096	5.0006	5.0006	7.2369	6.9422	6.9422
C4	2.7801	2.4084	1.3943		1.3940	2.4309	3.8148	4.5902	6.0202	3.8671	3.3948	2.1558	1.0858	2.1500	4.5367	4.0432	4.3035	4.7690	6.6926	6.5339	6.1997
C5	2.4022	2.7801	2.4165	1.3940		1.3991	2.5292	3.3702	4.7200	3.3892	3.8658	3.4013	2.1508	1.0871	3.3704	2.6713	3.1440	3.7546	5.4576	5.2524	4.8315
C6	1.3991	2.4309	2.8145	2.4309	1.3991		1.5084	2.5361	3.8939	2.1524	3.4102	3.8998	3.4102	2.1524	2.1402	2.1402	2.7595	2.7595	4.7043	4.2151	4.2151
C7	2.5292	3.8148	4.3225	3.8148	2.5292	1.5084		1.5340	2.5457	2.7289	4.6790	5.4078	4.6790	2.7289	1.0962	1.0962	2.1564	2.1564	3.4983	2.8112	2.8112
C8	3.3702	4.5902	5.0975	4.5902	3.3702	2.5361	1.5340		1.5259	3.4382	5.3874	6.1456	5.3874	3.4382	2.1569	2.1569	1.0958	1.0958	2.1752	2.1754	2.1754
C9	4.7200	6.0202	6.5805	6.0202	4.7200	3.8939	2.5457	1.5259		4.5931	6.7703	7.6418	6.7703	4.5931	2.7665	2.7665	2.1599	2.1599	1.0935	1.0946	1.0946
H10	1.0871	2.1500	3.3985	3.8671	3.3892	2.1524	2.7289	3.4382	4.5931		2.4704	4.2953	4.9529	4.2900	2.4718	3.6949	4.0786	3.0187	5.3114	4.4777	5.2564
H11	2.1508	1.0858	2.1542	3.3948	3.8658	3.4102	4.6790	5.3874	6.7703	2.4704		2.4856	4.2956	4.9529	4.7364	5.4759	5.6520	4.9409	7.4024	6.8406	7.3745
H12	3.4013	2.1558	1.0854	2.1558	3.4013	3.8998	5.4078	6.1456	7.6418	4.2953	2.4856		2.4856	4.2953	5.8750	5.8750	5.9966	5.9966	8.2635	8.0105	8.0105
H13	3.8658	3.3948	2.1542	1.0858	2.1508	3.4102	4.6790	5.3874	6.7703	4.9529	4.2956	2.4856		2.4704	5.4759	4.7364	4.9409	5.6520	7.4024	7.3745	6.8406
H14	3.3892	3.8671	3.3985	2.1500	1.0871	2.1524	2.7289	3.4382	4.5931	4.2900	4.9529	4.2953	2.4704		3.6949	2.4718	3.0187	4.0786	5.3114	5.2564	4.4777
H15	2.6713	4.0432	4.8096	4.5367	3.3704	2.1402	1.0962	2.1569	2.7665	2.4718	4.7364	5.8750	5.4759	3.6949		1.7581	3.0580	2.5037	3.7712	2.5840	3.1279
H16	3.3704	4.5367	4.8096	4.0432	2.6713	2.1402	1.0962	2.1569	2.7665	3.6949	5.4759	5.8750	4.7364	2.4718	1.7581		2.5037	3.0580	3.7712	3.1279	2.5840
H17	3.7546	4.7690	5.0006	4.3035	3.1440	2.7595	2.1564	1.0958	2.1599	4.0786	5.6520	5.9966	4.9409	3.0187	3.0580	2.5037		1.7534	2.5017	3.0769	2.5237
H18	3.1440	4.3035	5.0006	4.7690	3.7546	2.7595	2.1564	1.0958	2.1599	3.0187	4.9409	5.9966	5.6520	4.0786	2.5037	3.0580	1.7534		2.5017	2.5237	3.0769
H19	5.4576	6.6926	7.2369	6.6926	5.4576	4.7043	3.4983	2.1752	1.0935	5.3114	7.4024	8.2635	7.4024	5.3114	3.7712	3.7712	2.5017	2.5017		1.7674	1.7674
H20	4.8315	6.1997	6.9422	6.5339	5.2524	4.2151	2.8112	2.1754	1.0946	4.4777	6.8406	8.0105	7.3745	5.2564	2.5840	3.1279	3.0769	2.5237	1.7674		1.7669
H21	5.2524	6.5339	6.9422	6.1997	4.8315	4.2151	2.8112	2.1754	1.0946	5.2564	7.3745	8.0105	6.8406	4.4777	3.1279	2.5840	2.5237	3.0769	1.7674	1.7669

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	120.141	C1	C2	H11	119.779
C1	C6	C5	118.285	C1	C6	C7	120.846
C2	C1	C6	120.986	C2	C1	H10	119.609
C2	C3	C4	119.462	C2	C3	H12	120.269
C3	C2	H11	120.080	C3	C4	C5	120.141
C3	C4	H13	120.080	C4	C3	H12	120.269
C4	C5	C6	120.986	C4	C5	H14	119.609
C5	C4	H13	119.779	C5	C6	C7	120.846
C6	C1	H10	119.404	C6	C5	H14	119.404
C6	C7	C8	112.930	C6	C7	H15	109.499
C6	C7	H16	109.499	C7	C8	C9	112.602
C7	C8	H17	109.023	C7	C8	H18	109.023
C8	C7	H15	109.042	C8	C7	H16	109.042
C8	C9	H19	111.215	C8	C9	H20	111.164
C8	C9	H21	111.164	C9	C8	H17	109.860
C9	C8	H18	109.860	H15	C7	H16	106.631
H17	C8	H18	106.268	H19	C9	H20	107.749
H19	C9	H21	107.749	H20	C9	H21	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.238
3	C	-0.137
4	C	-0.238
5	C	-0.234
6	C	0.604
7	C	-0.545
8	C	-0.255
9	C	-0.637
10	H	0.148
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.148
15	H	0.157
16	H	0.157
17	H	0.167
18	H	0.167
19	H	0.169
20	H	0.164
21	H	0.164

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

	x	y	z	Total
	-0.163	0.398	0.000	0.430
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.652	-0.166	0.000
y	-0.166	-52.410	0.000
z	0.000	0.000	-51.500

Traceless
	x	y	z
x	-7.697	-0.166	0.000
y	-0.166	3.167	0.000
z	0.000	0.000	4.530

Polar
3z²-r²	9.061
x²-y²	-7.242
xy	-0.166
xz	0.000
yz	0.000

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

	x	y	z
x	10.640	-1.034	0.000
y	-1.034	19.580	0.000
z	0.000	0.000	15.364

<r²> (average value of r²) Å²

<r²>	438.822
(<r²>)^1/2	20.948

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

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

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