CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-349.856103
Energy at 298.15K	-349.868694
HF Energy	-349.856103
Nuclear repulsion energy	412.039037

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3084	22.96
2	A'	3191	3062	6.79
3	A'	3175	3047	12.14
4	A'	3122	2996	41.47
5	A'	3050	2927	68.59
6	A'	3044	2921	30.25
7	A'	3038	2916	4.15
8	A'	1679	1611	6.87
9	A'	1545	1482	15.19
10	A'	1522	1460	10.83
11	A'	1506	1445	0.68
12	A'	1495	1434	0.23
13	A'	1420	1363	3.82
14	A'	1392	1335	0.98
15	A'	1318	1265	0.30
16	A'	1240	1190	0.15
17	A'	1208	1159	0.17
18	A'	1123	1078	8.89
19	A'	1068	1025	1.25
20	A'	1062	1019	2.92
21	A'	1023	982	0.17
22	A'	993	953	0.04
23	A'	927	890	0.05
24	A'	908	871	2.69
25	A'	832	799	0.48
26	A'	765	734	30.22
27	A'	716	687	47.90
28	A'	600	575	5.46
29	A'	509	489	10.13
30	A'	312	300	0.01
31	A'	279	268	0.71
32	A'	103	99	0.41
33	A"	3200	3071	44.67
34	A"	3176	3048	7.59
35	A"	3117	2992	67.73
36	A"	3092	2967	12.04
37	A"	3069	2945	0.74
38	A"	1657	1590	1.21
39	A"	1513	1452	8.01
40	A"	1499	1438	8.84
41	A"	1375	1320	0.13
42	A"	1366	1311	0.40
43	A"	1333	1279	0.25
44	A"	1256	1206	0.32
45	A"	1186	1138	0.03
46	A"	1130	1084	5.57
47	A"	1079	1035	1.44
48	A"	965	926	0.01
49	A"	879	843	0.79
50	A"	855	820	0.05
51	A"	744	714	1.76
52	A"	636	611	0.04
53	A"	414	397	0.00
54	A"	345	332	0.08
55	A"	244	234	0.00
56	A"	90	86	0.01
57	A"	39	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40817.9 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 39168.9 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 HSEh1PBE/6-311G*

A	B	C
0.14661	0.02863	0.02561

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.741	1.198
C2	0.388	-2.131	1.201
C3	0.388	-2.832	0.000
C4	0.388	-2.131	-1.201
C5	0.388	-0.741	-1.198
C6	0.389	-0.025	0.000
C7	0.347	1.479	0.000
C8	-1.081	2.032	0.000
C9	-1.117	3.554	0.000
H10	0.394	-0.201	2.142
H11	0.393	-2.669	2.145
H12	0.392	-3.917	0.000
H13	0.393	-2.669	-2.145
H14	0.394	-0.201	-2.142
H15	0.880	1.861	0.878
H16	0.880	1.861	-0.878
H17	-1.614	1.645	-0.876
H18	-1.614	1.645	0.876
H19	-2.144	3.928	0.000
H20	-0.615	3.963	0.883
H21	-0.615	3.963	-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		1.3903	2.4099	2.7731	2.3964	1.3954	2.5229	3.3585	4.7061	1.0876	2.1479	3.3952	3.8593	3.3838	2.6676	3.3651	3.7418	3.1311	5.4444	4.8198	5.2403
C2	1.3903		1.3906	2.4024	2.7731	2.4241	3.8050	4.5747	6.0025	2.1474	1.0863	2.1528	3.3892	3.8607	4.0356	4.5282	4.7518	4.2862	6.6755	6.1841	6.5180
C3	2.4099	1.3906		1.3906	2.4099	2.8062	4.3110	5.0803	6.5609	3.3928	2.1513	1.0858	2.1513	3.3928	4.7998	4.7998	4.9814	4.9814	7.2180	6.9247	6.9247
C4	2.7731	2.4024	1.3906		1.3903	2.4241	3.8050	4.5747	6.0025	3.8607	3.3892	2.1528	1.0863	2.1474	4.5282	4.0356	4.2862	4.7518	6.6755	6.5180	6.1841
C5	2.3964	2.7731	2.4099	1.3903		1.3954	2.5229	3.3585	4.7061	3.3838	3.8593	3.3952	2.1479	1.0876	3.3651	2.6676	3.1311	3.7418	5.4444	5.2403	4.8198
C6	1.3954	2.4241	2.8062	2.4241	1.3954		1.5052	2.5279	3.8834	2.1495	3.4041	3.8920	3.4041	2.1495	2.1385	2.1385	2.7508	2.7508	4.6948	4.2064	4.2064
C7	2.5229	3.8050	4.3110	3.8050	2.5229	1.5052		1.5309	2.5394	2.7229	4.6699	5.3969	4.6699	2.7229	1.0962	1.0962	2.1540	2.1540	3.4930	2.8060	2.8060
C8	3.3585	4.5747	5.0803	4.5747	3.3585	2.5279	1.5309		1.5231	3.4274	5.3727	6.1286	5.3727	3.4274	2.1555	2.1555	1.0958	1.0958	2.1738	2.1739	2.1739
C9	4.7061	6.0025	6.5609	6.0025	4.7061	3.8834	2.5394	1.5231		4.5795	6.7532	7.6225	6.7532	4.5795	2.7614	2.7614	2.1587	2.1587	1.0932	1.0944	1.0944
H10	1.0876	2.1474	3.3928	3.8607	3.3838	2.1495	2.7229	3.4274	4.5795		2.4678	4.2899	4.9469	4.2846	2.4674	3.6895	4.0676	3.0068	5.2985	4.4655	5.2445
H11	2.1479	1.0863	2.1513	3.3892	3.8593	3.4041	4.6699	5.3727	6.7532	2.4678		2.4821	4.2901	4.9469	4.7291	5.4679	5.6356	4.9240	7.3857	6.8255	7.3594
H12	3.3952	2.1528	1.0858	2.1528	3.3952	3.8920	5.3969	6.1286	7.6225	4.2899	2.4821		2.4821	4.2899	5.8656	5.8656	5.9774	5.9774	8.2447	7.9933	7.9933
H13	3.8593	3.3892	2.1513	1.0863	2.1479	3.4041	4.6699	5.3727	6.7532	4.9469	4.2901	2.4821		2.4678	5.4679	4.7291	4.9240	5.6356	7.3857	7.3594	6.8255
H14	3.3838	3.8607	3.3928	2.1474	1.0876	2.1495	2.7229	3.4274	4.5795	4.2846	4.9469	4.2899	2.4678		3.6895	2.4674	3.0068	4.0676	5.2985	5.2445	4.4655
H15	2.6676	4.0356	4.7998	4.5282	3.3651	2.1385	1.0962	2.1555	2.7614	2.4674	4.7291	5.8656	5.4679	3.6895		1.7561	3.0569	2.5037	3.7667	2.5793	3.1230
H16	3.3651	4.5282	4.7998	4.0356	2.6676	2.1385	1.0962	2.1555	2.7614	3.6895	5.4679	5.8656	4.7291	2.4674	1.7561		2.5037	3.0569	3.7667	3.1230	2.5793
H17	3.7418	4.7518	4.9814	4.2862	3.1311	2.7508	2.1540	1.0958	2.1587	4.0676	5.6356	5.9774	4.9240	3.0068	3.0569	2.5037		1.7515	2.5018	3.0762	2.5241
H18	3.1311	4.2862	4.9814	4.7518	3.7418	2.7508	2.1540	1.0958	2.1587	3.0068	4.9240	5.9774	5.6356	4.0676	2.5037	3.0569	1.7515		2.5018	2.5241	3.0762
H19	5.4444	6.6755	7.2180	6.6755	5.4444	4.6948	3.4930	2.1738	1.0932	5.2985	7.3857	8.2447	7.3857	5.2985	3.7667	3.7667	2.5018	2.5018		1.7660	1.7660
H20	4.8198	6.1841	6.9247	6.5180	5.2403	4.2064	2.8060	2.1739	1.0944	4.4655	6.8255	7.9933	7.3594	5.2445	2.5793	3.1230	3.0762	2.5241	1.7660		1.7654
H21	5.2403	6.5180	6.9247	6.1841	4.8198	4.2064	2.8060	2.1739	1.0944	5.2445	7.3594	7.9933	6.8255	4.4655	3.1230	2.5793	2.5241	3.0762	1.7660	1.7654

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	120.131	C1	C2	H11	119.793
C1	C6	C5	118.330	C1	C6	C7	120.822
C2	C1	C6	120.960	C2	C1	H10	119.638
C2	C3	C4	119.489	C2	C3	H12	120.255
C3	C2	H11	120.076	C3	C4	C5	120.131
C3	C4	H13	120.076	C4	C3	H12	120.255
C4	C5	C6	120.960	C4	C5	H14	119.638
C5	C4	H13	119.793	C5	C6	C7	120.822
C6	C1	H10	119.401	C6	C5	H14	119.401
C6	C7	C8	112.735	C6	C7	H15	109.582
C6	C7	H16	109.582	C7	C8	C9	112.507
C7	C8	H17	109.051	C7	C8	H18	109.051
C8	C7	H15	109.146	C8	C7	H16	109.146
C8	C9	H19	111.317	C8	C9	H20	111.249
C8	C9	H21	111.249	C9	C8	H17	109.960
C9	C8	H18	109.960	H15	C7	H16	106.452
H17	C8	H18	106.103	H19	C9	H20	107.659
H19	C9	H21	107.659	H20	C9	H21	107.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.202
3	C	-0.204
4	C	-0.202
5	C	-0.212
6	C	0.072
7	C	-0.529
8	C	-0.420
9	C	-0.666
10	H	0.195
11	H	0.201
12	H	0.202
13	H	0.201
14	H	0.195
15	H	0.230
16	H	0.230
17	H	0.226
18	H	0.226
19	H	0.227
20	H	0.221
21	H	0.221

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

	x	y	z	Total
	-0.134	0.292	0.000	0.321
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.541	-0.128	0.000
y	-0.128	-52.170	0.000
z	0.000	0.000	-51.160

Traceless
	x	y	z
x	-7.875	-0.128	0.000
y	-0.128	3.180	0.000
z	0.000	0.000	4.695

Polar
3z²-r²	9.390
x²-y²	-7.370
xy	-0.128
xz	0.000
yz	0.000

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

	x	y	z
x	8.969	-1.069	0.000
y	-1.069	18.812	0.000
z	0.000	0.000	14.613

<r²> (average value of r²) Å²

<r²>	436.729
(<r²>)^1/2	20.898

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

using model chemistry: HSEh1PBE/6-311G*

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: HSEh1PBE/6-311G*

States and conformations

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