CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-350.229746
Energy at 298.15K	-350.242367
HF Energy	-350.229746
Nuclear repulsion energy	412.858890

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3079	13.70
2	A'	3192	3058	4.04
3	A'	3176	3043	9.22
4	A'	3120	2989	31.34
5	A'	3050	2922	57.99
6	A'	3043	2916	23.89
7	A'	3038	2911	2.36
8	A'	1670	1600	9.04
9	A'	1541	1476	13.83
10	A'	1508	1445	8.48
11	A'	1493	1430	0.18
12	A'	1484	1422	0.41
13	A'	1408	1349	2.16
14	A'	1382	1324	1.34
15	A'	1313	1258	0.49
16	A'	1237	1185	0.69
17	A'	1204	1154	0.17
18	A'	1118	1072	7.09
19	A'	1064	1019	3.33
20	A'	1059	1015	0.99
21	A'	1026	983	0.07
22	A'	1019	976	0.02
23	A'	942	903	0.50
24	A'	908	870	1.65
25	A'	833	798	1.01
26	A'	772	740	28.71
27	A'	724	693	42.73
28	A'	598	573	5.02
29	A'	510	489	8.87
30	A'	310	297	0.03
31	A'	277	265	0.55
32	A'	103	99	0.31
33	A"	3200	3066	27.90
34	A"	3177	3044	4.98
35	A"	3115	2984	50.97
36	A"	3091	2962	9.39
37	A"	3069	2940	0.27
38	A"	1649	1580	0.85
39	A"	1498	1435	1.14
40	A"	1494	1431	11.79
41	A"	1365	1308	0.01
42	A"	1363	1306	0.42
43	A"	1323	1268	0.35
44	A"	1249	1197	0.23
45	A"	1180	1131	0.01
46	A"	1127	1079	5.03
47	A"	1073	1028	1.35
48	A"	1000	958	0.01
49	A"	876	839	0.55
50	A"	866	830	0.13
51	A"	742	711	1.66
52	A"	634	608	0.02
53	A"	416	399	0.00
54	A"	341	327	0.10
55	A"	238	228	0.01
56	A"	87	83	0.02
57	A"	32	31	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40769.2 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 39060.9 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-pVTZ

A	B	C
0.14761	0.02869	0.02567

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.741	1.195
C2	0.386	-2.128	1.198
C3	0.385	-2.827	0.000
C4	0.386	-2.128	-1.198
C5	0.386	-0.741	-1.195
C6	0.385	-0.028	0.000
C7	0.346	1.475	0.000
C8	-1.077	2.033	0.000
C9	-1.107	3.553	0.000
H10	0.392	-0.204	2.136
H11	0.391	-2.664	2.138
H12	0.388	-3.909	0.000
H13	0.391	-2.664	-2.138
H14	0.392	-0.204	-2.136
H15	0.877	1.852	0.877
H16	0.877	1.852	-0.877
H17	-1.609	1.651	-0.874
H18	-1.609	1.651	0.874
H19	-2.131	3.928	0.000
H20	-0.604	3.956	0.881
H21	-0.604	3.956	-0.881

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		1.3867	2.4037	2.7652	2.3894	1.3916	2.5178	3.3561	4.7010	1.0835	2.1414	3.3854	3.8474	3.3733	2.6589	3.3555	3.7392	3.1313	5.4370	4.8111	5.2303
C2	1.3867		1.3868	2.3954	2.7652	2.4178	3.7967	4.5702	5.9950	2.1404	1.0823	2.1462	3.3785	3.8487	4.0234	4.5153	4.7488	4.2853	6.6663	6.1725	6.5053
C3	2.4037	1.3868		1.3868	2.4037	2.7994	4.3019	5.0750	6.5525	3.3825	2.1443	1.0818	2.1443	3.3825	4.7863	4.7863	4.9790	4.9790	7.2080	6.9115	6.9115
C4	2.7652	2.3954	1.3868		1.3867	2.4178	3.7967	4.5702	5.9950	3.8487	3.3785	2.1462	1.0823	2.1404	4.5153	4.0234	4.2853	4.7488	6.6663	6.5053	6.1725
C5	2.3894	2.7652	2.4037	1.3867		1.3916	2.5178	3.3561	4.7010	3.3733	3.8474	3.3854	2.1414	1.0835	3.3555	2.6589	3.1313	3.7392	5.4370	5.2303	4.8111
C6	1.3916	2.4178	2.7994	2.4178	1.3916		1.5028	2.5265	3.8793	2.1428	3.3941	3.8812	3.3941	2.1428	2.1320	2.1320	2.7491	2.7491	4.6876	4.1984	4.1984
C7	2.5178	3.7967	4.3019	3.7967	2.5178	1.5028		1.5289	2.5363	2.7167	4.6582	5.3837	4.6582	2.7167	1.0925	1.0925	2.1491	2.1491	3.4861	2.7997	2.7997
C8	3.3561	4.5702	5.0750	4.5702	3.3561	2.5265	1.5289		1.5209	3.4238	5.3650	6.1197	5.3650	3.4238	2.1499	2.1499	1.0922	1.0922	2.1681	2.1678	2.1678
C9	4.7010	5.9950	6.5525	5.9950	4.7010	3.8793	2.5363	1.5209		4.5744	6.7429	7.6106	6.7429	4.5744	2.7568	2.7568	2.1532	2.1532	1.0901	1.0912	1.0912
H10	1.0835	2.1404	3.3825	3.8487	3.3733	2.1428	2.7167	3.4238	4.5744		2.4597	4.2763	4.9309	4.2711	2.4593	3.6794	4.0624	3.0062	5.2912	4.4582	5.2344
H11	2.1414	1.0823	2.1443	3.3785	3.8474	3.3941	4.6582	5.3650	6.7429	2.4597		2.4743	4.2762	4.9309	4.7140	5.4516	5.6291	4.9206	7.3740	6.8114	7.3436
H12	3.3854	2.1462	1.0818	2.1462	3.3854	3.8812	5.3837	6.1197	7.6106	4.2763	2.4743		2.4743	4.2763	5.8480	5.8480	5.9718	5.9718	8.2315	7.9764	7.9764
H13	3.8474	3.3785	2.1443	1.0823	2.1414	3.3941	4.6582	5.3650	6.7429	4.9309	4.2762	2.4743		2.4597	5.4516	4.7140	4.9206	5.6291	7.3740	7.3436	6.8114
H14	3.3733	3.8487	3.3825	2.1404	1.0835	2.1428	2.7167	3.4238	4.5744	4.2711	4.9309	4.2763	2.4597		3.6794	2.4593	3.0062	4.0624	5.2912	5.2344	4.4582
H15	2.6589	4.0234	4.7863	4.5153	3.3555	2.1320	1.0925	2.1499	2.7568	2.4593	4.7140	5.8480	5.4516	3.6794		1.7535	3.0478	2.4948	3.7583	2.5734	3.1163
H16	3.3555	4.5153	4.7863	4.0234	2.6589	2.1320	1.0925	2.1499	2.7568	3.6794	5.4516	5.8480	4.7140	2.4593	1.7535		2.4948	3.0478	3.7583	3.1163	2.5734
H17	3.7392	4.7488	4.9790	4.2853	3.1313	2.7491	2.1491	1.0922	2.1532	4.0624	5.6291	5.9718	4.9206	3.0062	3.0478	2.4948		1.7480	2.4942	3.0668	2.5151
H18	3.1313	4.2853	4.9790	4.7488	3.7392	2.7491	2.1491	1.0922	2.1532	3.0062	4.9206	5.9718	5.6291	4.0624	2.4948	3.0478	1.7480		2.4942	2.5151	3.0668
H19	5.4370	6.6663	7.2080	6.6663	5.4370	4.6876	3.4861	2.1681	1.0901	5.2912	7.3740	8.2315	7.3740	5.2912	3.7583	3.7583	2.4942	2.4942		1.7625	1.7625
H20	4.8111	6.1725	6.9115	6.5053	5.2303	4.1984	2.7997	2.1678	1.0912	4.4582	6.8114	7.9764	7.3436	5.2344	2.5734	3.1163	3.0668	2.5151	1.7625		1.7616
H21	5.2303	6.5053	6.9115	6.1725	4.8111	4.1984	2.7997	2.1678	1.0912	5.2344	7.3436	7.9764	6.8114	4.4582	3.1163	2.5734	2.5151	3.0668	1.7625	1.7616

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	120.149	C1	C2	H11	119.791
C1	C6	C5	118.296	C1	C6	C7	120.842
C2	C1	C6	120.976	C2	C1	H10	119.607
C2	C3	C4	119.455	C2	C3	H12	120.272
C3	C2	H11	120.060	C3	C4	C5	120.149
C3	C4	H13	120.060	C4	C3	H12	120.272
C4	C5	C6	120.976	C4	C5	H14	119.607
C5	C4	H13	119.791	C5	C6	C7	120.842
C6	C1	H10	119.416	C6	C5	H14	119.416
C6	C7	C8	112.888	C6	C7	H15	109.455
C6	C7	H16	109.455	C7	C8	C9	112.527
C7	C8	H17	109.013	C7	C8	H18	109.013
C8	C7	H15	109.055	C8	C7	H16	109.055
C8	C9	H19	111.203	C8	C9	H20	111.114
C8	C9	H21	111.114	C9	C8	H17	109.892
C9	C8	H18	109.892	H15	C7	H16	106.745
H17	C8	H18	106.305	H19	C9	H20	107.802
H19	C9	H21	107.802	H20	C9	H21	107.642

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.928
2	C	-0.560
3	C	-0.244
4	C	-0.560
5	C	-0.928
6	C	1.248
7	C	-0.101
8	C	-0.220
9	C	-0.790
10	H	0.365
11	H	0.374
12	H	0.459
13	H	0.374
14	H	0.365
15	H	0.112
16	H	0.112
17	H	0.184
18	H	0.184
19	H	0.151
20	H	0.200
21	H	0.200

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

	x	y	z	Total
	-0.156	0.419	0.000	0.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.063	-0.114	0.000
y	-0.114	-52.682	0.000
z	0.000	0.000	-51.617

Traceless
	x	y	z
x	-6.914	-0.114	0.000
y	-0.114	2.658	0.000
z	0.000	0.000	4.255

Polar
3z²-r²	8.511
x²-y²	-6.381
xy	-0.114
xz	0.000
yz	0.000

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

	x	y	z
x	11.390	-1.140	0.000
y	-1.140	20.430	0.000
z	0.000	0.000	15.814

<r²> (average value of r²) Å²

<r²>	435.744
(<r²>)^1/2	20.874

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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-pVTZ

States and conformations

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