CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-350.128012
Energy at 298.15K	-350.140599
HF Energy	-350.128012
Nuclear repulsion energy	411.546869

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3079	17.57
2	A'	3214	3058	4.65
3	A'	3199	3044	9.72
4	A'	3151	2998	32.27
5	A'	3070	2921	55.31
6	A'	3064	2915	27.31
7	A'	3058	2909	6.35
8	A'	1689	1607	6.47
9	A'	1552	1476	13.55
10	A'	1524	1450	6.01
11	A'	1509	1436	0.26
12	A'	1500	1427	0.40
13	A'	1426	1356	1.78
14	A'	1396	1328	1.30
15	A'	1318	1254	1.37
16	A'	1241	1181	0.71
17	A'	1213	1154	0.13
18	A'	1124	1070	8.56
19	A'	1070	1018	2.25
20	A'	1065	1014	0.88
21	A'	1022	972	0.31
22	A'	1005	956	0.03
23	A'	934	889	0.18
24	A'	911	867	2.30
25	A'	833	793	0.53
26	A'	768	731	29.47
27	A'	720	685	28.70
28	A'	598	569	4.15
29	A'	510	485	6.44
30	A'	312	296	0.04
31	A'	279	266	0.59
32	A'	103	98	0.26
33	A"	3223	3067	33.59
34	A"	3200	3045	5.66
35	A"	3145	2992	50.25
36	A"	3118	2967	14.18
37	A"	3097	2947	0.75
38	A"	1666	1586	1.05
39	A"	1514	1441	5.02
40	A"	1505	1432	8.25
41	A"	1386	1318	0.12
42	A"	1365	1299	0.47
43	A"	1330	1265	0.22
44	A"	1257	1196	0.24
45	A"	1190	1132	0.03
46	A"	1134	1079	5.10
47	A"	1080	1028	0.75
48	A"	981	933	0.01
49	A"	880	838	0.87
50	A"	865	823	0.05
51	A"	748	712	1.79
52	A"	635	604	0.03
53	A"	416	396	0.00
54	A"	344	328	0.05
55	A"	244	232	0.01
56	A"	90	86	0.01
57	A"	35	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41029.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 39039.8 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 mPW1PW91/6-31G**

A	B	C
0.14636	0.02853	0.02552

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.743	1.200
C2	0.389	-2.135	1.203
C3	0.388	-2.837	0.000
C4	0.389	-2.135	-1.203
C5	0.389	-0.743	-1.200
C6	0.389	-0.026	0.000
C7	0.347	1.481	0.000
C8	-1.082	2.037	0.000
C9	-1.118	3.562	0.000
H10	0.394	-0.203	2.143
H11	0.393	-2.672	2.146
H12	0.392	-3.922	0.000
H13	0.393	-2.672	-2.146
H14	0.394	-0.203	-2.143
H15	0.880	1.863	0.879
H16	0.880	1.863	-0.879
H17	-1.614	1.652	-0.876
H18	-1.614	1.652	0.876
H19	-2.145	3.934	0.000
H20	-0.616	3.969	0.883
H21	-0.616	3.969	-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		1.3923	2.4135	2.7774	2.4003	1.3977	2.5274	3.3662	4.7161	1.0868	2.1490	3.3981	3.8629	3.3869	2.6708	3.3691	3.7491	3.1385	5.4530	4.8282	5.2488
C2	1.3923		1.3927	2.4061	2.7774	2.4278	3.8113	4.5846	6.0145	2.1488	1.0856	2.1541	3.3922	3.8642	4.0408	4.5339	4.7617	4.2963	6.6860	6.1945	6.5284
C3	2.4135	1.3927		1.3927	2.4135	2.8104	4.3181	5.0910	6.5737	3.3957	2.1527	1.0852	2.1527	3.3957	4.8060	4.8060	4.9924	4.9924	7.2293	6.9359	6.9359
C4	2.7774	2.4061	1.3927		1.3923	2.4278	3.8113	4.5846	6.0145	3.8642	3.3922	2.1541	1.0856	2.1488	4.5339	4.0408	4.2963	4.7617	6.6860	6.5284	6.1945
C5	2.4003	2.7774	2.4135	1.3923		1.3977	2.5274	3.3662	4.7161	3.3869	3.8629	3.3981	2.1490	1.0868	3.3691	2.6708	3.1385	3.7491	5.4530	5.2488	4.8282
C6	1.3977	2.4278	2.8104	2.4278	1.3977		1.5080	2.5339	3.8918	2.1507	3.4070	3.8956	3.4070	2.1507	2.1404	2.1404	2.7559	2.7559	4.7017	4.2132	4.2132
C7	2.5274	3.8113	4.3181	3.8113	2.5274	1.5080		1.5334	2.5450	2.7262	4.6754	5.4032	4.6754	2.7262	1.0959	1.0959	2.1551	2.1551	3.4973	2.8101	2.8101
C8	3.3662	4.5846	5.0910	4.5846	3.3662	2.5339	1.5334		1.5251	3.4335	5.3817	6.1388	5.3817	3.4335	2.1562	2.1562	1.0955	1.0955	2.1746	2.1744	2.1744
C9	4.7161	6.0145	6.5737	6.0145	4.7161	3.8918	2.5450	1.5251		4.5884	6.7644	7.6347	6.7644	4.5884	2.7658	2.7658	2.1597	2.1597	1.0931	1.0942	1.0942
H10	1.0868	2.1488	3.3957	3.8642	3.3869	2.1507	2.7262	3.4335	4.5884		2.4693	4.2924	4.9497	4.2868	2.4704	3.6926	4.0728	3.0128	5.3061	4.4736	5.2519
H11	2.1490	1.0856	2.1527	3.3922	3.8629	3.4070	4.6754	5.3817	6.7644	2.4693		2.4837	4.2928	4.9497	4.7339	5.4729	5.6446	4.9336	7.3956	6.8353	7.3690
H12	3.3981	2.1541	1.0852	2.1541	3.3981	3.8956	5.4032	6.1388	7.6347	4.2924	2.4837		2.4837	4.2924	5.8712	5.8712	5.9880	5.9880	8.2555	8.0039	8.0039
H13	3.8629	3.3922	2.1527	1.0856	2.1490	3.4070	4.6754	5.3817	6.7644	4.9497	4.2928	2.4837		2.4693	5.4729	4.7339	4.9336	5.6446	7.3956	7.3690	6.8353
H14	3.3869	3.8642	3.3957	2.1488	1.0868	2.1507	2.7262	3.4335	4.5884	4.2868	4.9497	4.2924	2.4693		3.6926	2.4704	3.0128	4.0728	5.3061	5.2519	4.4736
H15	2.6708	4.0408	4.8060	4.5339	3.3691	2.1404	1.0959	2.1562	2.7658	2.4704	4.7339	5.8712	5.4729	3.6926		1.7571	3.0568	2.5030	3.7703	2.5832	3.1266
H16	3.3691	4.5339	4.8060	4.0408	2.6708	2.1404	1.0959	2.1562	2.7658	3.6926	5.4729	5.8712	4.7339	2.4704	1.7571		2.5030	3.0568	3.7703	3.1266	2.5832
H17	3.7491	4.7617	4.9924	4.2963	3.1385	2.7559	2.1551	1.0955	2.1597	4.0728	5.6446	5.9880	4.9336	3.0128	3.0568	2.5030		1.7522	2.5018	3.0760	2.5235
H18	3.1385	4.2963	4.9924	4.7617	3.7491	2.7559	2.1551	1.0955	2.1597	3.0128	4.9336	5.9880	5.6446	4.0728	2.5030	3.0568	1.7522		2.5018	2.5235	3.0760
H19	5.4530	6.6860	7.2293	6.6860	5.4530	4.7017	3.4973	2.1746	1.0931	5.3061	7.3956	8.2555	7.3956	5.3061	3.7703	3.7703	2.5018	2.5018		1.7668	1.7668
H20	4.8282	6.1945	6.9359	6.5284	5.2488	4.2132	2.8101	2.1744	1.0942	4.4736	6.8353	8.0039	7.3690	5.2519	2.5832	3.1266	3.0760	2.5235	1.7668		1.7658
H21	5.2488	6.5284	6.9359	6.1945	4.8282	4.2132	2.8101	2.1744	1.0942	5.2519	7.3690	8.0039	6.8353	4.4736	3.1266	2.5832	2.5235	3.0760	1.7668	1.7658

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	120.134	C1	C2	H11	119.778
C1	C6	C5	118.327	C1	C6	C7	120.824
C2	C1	C6	120.956	C2	C1	H10	119.664
C2	C3	C4	119.494	C2	C3	H12	120.253
C3	C2	H11	120.088	C3	C4	C5	120.134
C3	C4	H13	120.088	C4	C3	H12	120.253
C4	C5	C6	120.956	C4	C5	H14	119.664
C5	C4	H13	119.778	C5	C6	C7	120.824
C6	C1	H10	119.379	C6	C5	H14	119.379
C6	C7	C8	112.840	C6	C7	H15	109.556
C6	C7	H16	109.556	C7	C8	C9	112.629
C7	C8	H17	108.991	C7	C8	H18	108.991
C8	C7	H15	109.054	C8	C7	H16	109.054
C8	C9	H19	111.246	C8	C9	H20	111.159
C8	C9	H21	111.159	C9	C8	H17	109.909
C9	C8	H18	109.909	H15	C7	H16	106.584
H17	C8	H18	106.202	H19	C9	H20	107.756
H19	C9	H21	107.756	H20	C9	H21	107.591

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.148
2	C	-0.127
3	C	-0.130
4	C	-0.127
5	C	-0.148
6	C	0.084
7	C	-0.296
8	C	-0.235
9	C	-0.397
10	H	0.118
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.118
15	H	0.130
16	H	0.130
17	H	0.132
18	H	0.132
19	H	0.132
20	H	0.130
21	H	0.130

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

	x	y	z	Total
	-0.127	0.322	0.000	0.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.972	-0.120	0.000
y	-0.120	-51.127	0.000
z	0.000	0.000	-50.533

Traceless
	x	y	z
x	-7.142	-0.120	0.000
y	-0.120	3.126	0.000
z	0.000	0.000	4.017

Polar
3z²-r²	8.033
x²-y²	-6.845
xy	-0.120
xz	0.000
yz	0.000

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

	x	y	z
x	7.853	-1.012	0.000
y	-1.012	18.004	0.000
z	0.000	0.000	14.079

<r²> (average value of r²) Å²

<r²>	437.264
(<r²>)^1/2	20.911

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

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

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**

States and conformations

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