CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-350.220697
Energy at 298.15K	-350.233280
HF Energy	-350.220697
Nuclear repulsion energy	412.521670

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3071	13.37
2	A'	3198	3051	4.20
3	A'	3183	3037	8.75
4	A'	3128	2984	33.20
5	A'	3057	2917	56.91
6	A'	3049	2909	26.91
7	A'	3046	2906	1.71
8	A'	1672	1595	8.10
9	A'	1543	1472	15.23
10	A'	1513	1443	10.16
11	A'	1498	1429	0.45
12	A'	1489	1421	0.46
13	A'	1414	1349	2.97
14	A'	1387	1323	1.13
15	A'	1315	1255	0.40
16	A'	1238	1181	0.36
17	A'	1210	1155	0.20
18	A'	1120	1069	7.75
19	A'	1065	1016	4.03
20	A'	1060	1011	0.78
21	A'	1026	979	0.11
22	A'	986	941	0.09
23	A'	931	888	0.24
24	A'	908	866	2.06
25	A'	832	794	0.68
26	A'	761	726	47.67
27	A'	701	669	28.10
28	A'	598	571	4.14
29	A'	505	482	9.03
30	A'	311	297	0.02
31	A'	277	264	0.69
32	A'	103	99	0.35
33	A"	3207	3059	27.30
34	A"	3185	3038	4.78
35	A"	3123	2980	55.22
36	A"	3100	2957	8.82
37	A"	3078	2937	0.33
38	A"	1651	1575	1.16
39	A"	1502	1433	3.54
40	A"	1497	1428	11.11
41	A"	1366	1303	0.39
42	A"	1365	1303	0.08
43	A"	1326	1265	0.31
44	A"	1252	1195	0.25
45	A"	1189	1134	0.02
46	A"	1130	1078	5.85
47	A"	1076	1027	1.52
48	A"	969	924	0.01
49	A"	879	838	0.77
50	A"	861	821	0.07
51	A"	745	711	1.45
52	A"	638	609	0.05
53	A"	411	392	0.00
54	A"	343	328	0.08
55	A"	241	230	0.00
56	A"	86	82	0.01
57	A"	33	32	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40798.2 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 38921.5 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/TZVP

A	B	C
0.14732	0.02864	0.02563

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.742	1.196
C2	0.387	-2.130	1.199
C3	0.387	-2.829	0.000
C4	0.387	-2.130	-1.199
C5	0.387	-0.742	-1.196
C6	0.386	-0.028	0.000
C7	0.345	1.476	0.000
C8	-1.080	2.034	0.000
C9	-1.111	3.555	0.000
H10	0.393	-0.204	2.138
H11	0.392	-2.666	2.140
H12	0.390	-3.912	0.000
H13	0.392	-2.666	-2.140
H14	0.393	-0.204	-2.138
H15	0.877	1.855	0.877
H16	0.877	1.855	-0.877
H17	-1.612	1.651	-0.875
H18	-1.612	1.651	0.875
H19	-2.136	3.929	0.000
H20	-0.609	3.960	0.882
H21	-0.609	3.960	-0.882

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		1.3877	2.4055	2.7676	2.3917	1.3929	2.5201	3.3594	4.7055	1.0847	2.1433	3.3883	3.8511	3.3767	2.6614	3.3585	3.7432	3.1348	5.4420	4.8161	5.2356
C2	1.3877		1.3879	2.3975	2.7676	2.4197	3.7999	4.5739	6.0000	2.1424	1.0835	2.1481	3.3817	3.8523	4.0270	4.5192	4.7529	4.2890	6.6717	6.1782	6.5114
C3	2.4055	1.3879		1.3879	2.4055	2.8013	4.3053	5.0790	6.5578	3.3855	2.1464	1.0831	2.1464	3.3855	4.7902	4.7902	4.9831	4.9831	7.2137	6.9177	6.9177
C4	2.7676	2.3975	1.3879		1.3877	2.4197	3.7999	4.5739	6.0000	3.8523	3.3817	2.1481	1.0835	2.1424	4.5192	4.0270	4.2890	4.7529	6.6717	6.5114	6.1782
C5	2.3917	2.7676	2.4055	1.3877		1.3929	2.5201	3.3594	4.7055	3.3767	3.8511	3.3883	2.1433	1.0847	3.3585	2.6614	3.1348	3.7432	5.4420	5.2356	4.8161
C6	1.3929	2.4197	2.8013	2.4197	1.3929		1.5044	2.5295	3.8834	2.1449	3.3971	3.8844	3.3971	2.1449	2.1339	2.1339	2.7527	2.7527	4.6925	4.2031	4.2031
C7	2.5201	3.7999	4.3053	3.7999	2.5201	1.5044		1.5304	2.5386	2.7192	4.6625	5.3884	4.6625	2.7192	1.0935	1.0935	2.1513	2.1513	3.4894	2.8028	2.8028
C8	3.3594	4.5739	5.0790	4.5739	3.3594	2.5295	1.5304		1.5221	3.4272	5.3696	6.1247	5.3696	3.4272	2.1521	2.1521	1.0932	1.0932	2.1700	2.1700	2.1700
C9	4.7055	6.0000	6.5578	6.0000	4.7055	3.8834	2.5386	1.5221		4.5787	6.7487	7.6170	6.7487	4.5787	2.7597	2.7597	2.1548	2.1548	1.0912	1.0923	1.0923
H10	1.0847	2.1424	3.3855	3.8523	3.3767	2.1449	2.7192	3.4272	4.5787		2.4620	4.2803	4.9358	4.2754	2.4616	3.6826	4.0666	3.0095	5.2961	4.4627	5.2397
H11	2.1433	1.0835	2.1464	3.3817	3.8511	3.3971	4.6625	5.3696	6.7487	2.4620		2.4766	4.2804	4.9358	4.7185	5.4566	5.6342	4.9249	7.3802	6.8179	7.3506
H12	3.3883	2.1481	1.0831	2.1481	3.3883	3.8844	5.3884	6.1247	7.6170	4.2803	2.4766		2.4766	4.2803	5.8533	5.8533	5.9769	5.9769	8.2382	7.9837	7.9837
H13	3.8511	3.3817	2.1464	1.0835	2.1433	3.3971	4.6625	5.3696	6.7487	4.9358	4.2804	2.4766		2.4620	5.4566	4.7185	4.9249	5.6342	7.3802	7.3506	6.8179
H14	3.3767	3.8523	3.3855	2.1424	1.0847	2.1449	2.7192	3.4272	4.5787	4.2754	4.9358	4.2803	2.4620		3.6826	2.4616	3.0095	4.0666	5.2961	5.2397	4.4627
H15	2.6614	4.0270	4.7902	4.5192	3.3585	2.1339	1.0935	2.1521	2.7597	2.4616	4.7185	5.8533	5.4566	3.6826		1.7547	3.0510	2.4977	3.7622	2.5767	3.1199
H16	3.3585	4.5192	4.7902	4.0270	2.6614	2.1339	1.0935	2.1521	2.7597	3.6826	5.4566	5.8533	4.7185	2.4616	1.7547		2.4977	3.0510	3.7622	3.1199	2.5767
H17	3.7432	4.7529	4.9831	4.2890	3.1348	2.7527	2.1513	1.0932	2.1548	4.0666	5.6342	5.9769	4.9249	3.0095	3.0510	2.4977		1.7496	2.4959	3.0695	2.5173
H18	3.1348	4.2890	4.9831	4.7529	3.7432	2.7527	2.1513	1.0932	2.1548	3.0095	4.9249	5.9769	5.6342	4.0666	2.4977	3.0510	1.7496		2.4959	2.5173	3.0695
H19	5.4420	6.6717	7.2137	6.6717	5.4420	4.6925	3.4894	2.1700	1.0912	5.2961	7.3802	8.2382	7.3802	5.2961	3.7622	3.7622	2.4959	2.4959		1.7640	1.7640
H20	4.8161	6.1782	6.9177	6.5114	5.2356	4.2031	2.8028	2.1700	1.0923	4.4627	6.8179	7.9837	7.3506	5.2397	2.5767	3.1199	3.0695	2.5173	1.7640		1.7634
H21	5.2356	6.5114	6.9177	6.1782	4.8161	4.2031	2.8028	2.1700	1.0923	5.2397	7.3506	7.9837	6.8179	4.4627	3.1199	2.5767	2.5173	3.0695	1.7640	1.7634

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	120.145	C1	C2	H11	119.789
C1	C6	C5	118.308	C1	C6	C7	120.835
C2	C1	C6	120.966	C2	C1	H10	119.617
C2	C3	C4	119.471	C2	C3	H12	120.264
C3	C2	H11	120.066	C3	C4	C5	120.145
C3	C4	H13	120.066	C4	C3	H12	120.264
C4	C5	C6	120.966	C4	C5	H14	119.617
C5	C4	H13	119.789	C5	C6	C7	120.835
C6	C1	H10	119.417	C6	C5	H14	119.417
C6	C7	C8	112.920	C6	C7	H15	109.436
C6	C7	H16	109.436	C7	C8	C9	112.539
C7	C8	H17	109.031	C7	C8	H18	109.031
C8	C7	H15	109.076	C8	C7	H16	109.076
C8	C9	H19	111.199	C8	C9	H20	111.133
C8	C9	H21	111.133	C9	C8	H17	109.871
C9	C8	H18	109.871	H15	C7	H16	106.704
H17	C8	H18	106.298	H19	C9	H20	107.779
H19	C9	H21	107.779	H20	C9	H21	107.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	-0.078
3	C	-0.129
4	C	-0.078
5	C	-0.182
6	C	0.173
7	C	-0.334
8	C	-0.204
9	C	-0.348
10	H	0.103
11	H	0.104
12	H	0.107
13	H	0.104
14	H	0.103
15	H	0.129
16	H	0.129
17	H	0.114
18	H	0.114
19	H	0.128
20	H	0.111
21	H	0.111

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

	x	y	z	Total
	-0.151	0.374	0.000	0.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.259	-0.141	0.000
y	-0.141	-52.309	0.000
z	0.000	0.000	-51.332

Traceless
	x	y	z
x	-7.439	-0.141	0.000
y	-0.141	2.987	0.000
z	0.000	0.000	4.452

Polar
3z²-r²	8.904
x²-y²	-6.950
xy	-0.141
xz	0.000
yz	0.000

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

	x	y	z
x	10.307	-1.088	0.000
y	-1.088	19.309	0.000
z	0.000	0.000	15.135

<r²> (average value of r²) Å²

<r²>	436.292
(<r²>)^1/2	20.888

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

using model chemistry: mPW1PW91/TZVP

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/TZVP

States and conformations

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