CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-349.907324
Energy at 298.15K	-349.919951
HF Energy	-349.907324
Nuclear repulsion energy	412.811508

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3085	15.20
2	A'	3188	3064	4.00
3	A'	3171	3048	9.58
4	A'	3117	2996	31.90
5	A'	3045	2927	60.63
6	A'	3039	2921	20.95
7	A'	3033	2915	3.59
8	A'	1670	1606	7.99
9	A'	1539	1479	15.19
10	A'	1504	1445	8.44
11	A'	1488	1430	0.22
12	A'	1479	1421	0.37
13	A'	1405	1350	2.56
14	A'	1379	1325	1.38
15	A'	1310	1259	0.47
16	A'	1236	1188	0.52
17	A'	1203	1156	0.17
18	A'	1118	1074	7.52
19	A'	1065	1023	2.14
20	A'	1060	1019	1.77
21	A'	1025	985	0.12
22	A'	1012	972	0.05
23	A'	939	902	0.48
24	A'	908	872	1.92
25	A'	833	800	0.79
26	A'	771	741	26.58
27	A'	722	694	41.56
28	A'	599	575	4.95
29	A'	510	491	8.53
30	A'	311	299	0.03
31	A'	277	267	0.55
32	A'	104	100	0.31
33	A"	3196	3072	29.65
34	A"	3173	3049	5.38
35	A"	3112	2991	51.76
36	A"	3087	2967	10.67
37	A"	3064	2945	0.34
38	A"	1650	1585	1.09
39	A"	1495	1437	0.54
40	A"	1491	1433	13.68
41	A"	1368	1315	0.10
42	A"	1360	1307	0.42
43	A"	1320	1268	0.33
44	A"	1247	1198	0.25
45	A"	1180	1134	0.02
46	A"	1125	1082	5.27
47	A"	1072	1030	1.11
48	A"	991	952	0.01
49	A"	874	840	0.60
50	A"	863	830	0.12
51	A"	743	714	1.74
52	A"	635	610	0.03
53	A"	416	400	0.00
54	A"	343	330	0.09
55	A"	242	233	0.01
56	A"	88	85	0.02
57	A"	34	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40715.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 39132.1 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/cc-pVTZ

A	B	C
0.14740	0.02871	0.02568

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.740	1.195
C2	0.387	-2.127	1.198
C3	0.386	-2.826	0.000
C4	0.387	-2.127	-1.198
C5	0.387	-0.740	-1.195
C6	0.386	-0.027	0.000
C7	0.346	1.475	0.000
C8	-1.078	2.030	0.000
C9	-1.109	3.550	0.000
H10	0.393	-0.201	2.137
H11	0.392	-2.664	2.140
H12	0.390	-3.909	0.000
H13	0.392	-2.664	-2.140
H14	0.393	-0.201	-2.137
H15	0.877	1.854	0.878
H16	0.877	1.854	-0.878
H17	-1.610	1.646	-0.875
H18	-1.610	1.646	0.875
H19	-2.134	3.925	0.000
H20	-0.606	3.954	0.882
H21	-0.606	3.954	-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		1.3871	2.4044	2.7664	2.3906	1.3920	2.5175	3.3539	4.6984	1.0848	2.1428	3.3872	3.8499	3.3754	2.6594	3.3571	3.7373	3.1280	5.4356	4.8080	5.2280
C2	1.3871		1.3873	2.3965	2.7664	2.4183	3.7966	4.5678	5.9924	2.1424	1.0835	2.1476	3.3808	3.8512	4.0244	4.5171	4.7460	4.2814	6.6647	6.1696	6.5031
C3	2.4044	1.3873		1.3873	2.4044	2.7997	4.3017	5.0724	6.5497	3.3848	2.1459	1.0830	2.1459	3.3848	4.7876	4.7876	4.9754	4.9754	7.2063	6.9089	6.9089
C4	2.7664	2.3965	1.3873		1.3871	2.4183	3.7966	4.5678	5.9924	3.8512	3.3808	2.1476	1.0835	2.1424	4.5171	4.0244	4.2814	4.7460	6.6647	6.5031	6.1696
C5	2.3906	2.7664	2.4044	1.3871		1.3920	2.5175	3.3539	4.6984	3.3754	3.8499	3.3872	2.1428	1.0848	3.3571	2.6594	3.1280	3.7373	5.4356	5.2280	4.8080
C6	1.3920	2.4183	2.7997	2.4183	1.3920		1.5023	2.5247	3.8770	2.1440	3.3958	3.8828	3.3958	2.1440	2.1331	2.1331	2.7474	2.7474	4.6868	4.1959	4.1959
C7	2.5175	3.7966	4.3017	3.7966	2.5175	1.5023		1.5283	2.5346	2.7164	4.6592	5.3847	4.6592	2.7164	1.0938	1.0938	2.1494	2.1494	3.4860	2.7978	2.7978
C8	3.3539	4.5678	5.0724	4.5678	3.3539	2.5247	1.5283		1.5206	3.4218	5.3637	6.1182	5.3637	3.4218	2.1502	2.1502	1.0935	1.0935	2.1692	2.1681	2.1681
C9	4.6984	5.9924	6.5497	5.9924	4.6984	3.8770	2.5346	1.5206		4.5714	6.7412	7.6089	6.7412	4.5714	2.7552	2.7552	2.1544	2.1544	1.0912	1.0924	1.0924
H10	1.0848	2.1424	3.3848	3.8512	3.3754	2.1440	2.7164	3.4218	4.5714		2.4622	4.2797	4.9347	4.2737	2.4587	3.6809	4.0615	3.0028	5.2894	4.4540	5.2320
H11	2.1428	1.0835	2.1459	3.3808	3.8499	3.3958	4.6592	5.3637	6.7412	2.4622		2.4761	4.2795	4.9347	4.7158	5.4546	5.6276	4.9174	7.3733	6.8093	7.3426
H12	3.3872	2.1476	1.0830	2.1476	3.3872	3.8828	5.3847	6.1182	7.6089	4.2797	2.4761		2.4761	4.2797	5.8506	5.8506	5.9691	5.9691	8.2308	7.9749	7.9749
H13	3.8499	3.3808	2.1459	1.0835	2.1428	3.3958	4.6592	5.3637	6.7412	4.9347	4.2795	2.4761		2.4622	5.4546	4.7158	4.9174	5.6276	7.3733	7.3426	6.8093
H14	3.3754	3.8512	3.3848	2.1424	1.0848	2.1440	2.7164	3.4218	4.5714	4.2737	4.9347	4.2797	2.4622		3.6809	2.4587	3.0028	4.0615	5.2894	5.2320	4.4540
H15	2.6594	4.0244	4.7876	4.5171	3.3571	2.1331	1.0938	2.1502	2.7552	2.4587	4.7158	5.8506	5.4546	3.6809		1.7558	3.0495	2.4954	3.7582	2.5702	3.1149
H16	3.3571	4.5171	4.7876	4.0244	2.6594	2.1331	1.0938	2.1502	2.7552	3.6809	5.4546	5.8506	4.7158	2.4587	1.7558		2.4954	3.0495	3.7582	3.1149	2.5702
H17	3.7373	4.7460	4.9754	4.2814	3.1280	2.7474	2.1494	1.0935	2.1544	4.0615	5.6276	5.9691	4.9174	3.0028	3.0495	2.4954		1.7500	2.4964	3.0688	2.5163
H18	3.1280	4.2814	4.9754	4.7460	3.7373	2.7474	2.1494	1.0935	2.1544	3.0028	4.9174	5.9691	5.6276	4.0615	2.4954	3.0495	1.7500		2.4964	2.5163	3.0688
H19	5.4356	6.6647	7.2063	6.6647	5.4356	4.6868	3.4860	2.1692	1.0912	5.2894	7.3733	8.2308	7.3733	5.2894	3.7582	3.7582	2.4964	2.4964		1.7645	1.7645
H20	4.8080	6.1696	6.9089	6.5031	5.2280	4.1959	2.7978	2.1681	1.0924	4.4540	6.8093	7.9749	7.3426	5.2320	2.5702	3.1149	3.0688	2.5163	1.7645		1.7634
H21	5.2280	6.5031	6.9089	6.1696	4.8080	4.1959	2.7978	2.1681	1.0924	5.2320	7.3426	7.9749	6.8093	4.4540	3.1149	2.5702	2.5163	3.0688	1.7645	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	120.140	C1	C2	H11	119.791
C1	C6	C5	118.332	C1	C6	C7	120.822
C2	C1	C6	120.957	C2	C1	H10	119.655
C2	C3	C4	119.473	C2	C3	H12	120.263
C3	C2	H11	120.068	C3	C4	C5	120.140
C3	C4	H13	120.068	C4	C3	H12	120.263
C4	C5	C6	120.957	C4	C5	H14	119.655
C5	C4	H13	119.791	C5	C6	C7	120.822
C6	C1	H10	119.386	C6	C5	H14	119.386
C6	C7	C8	112.827	C6	C7	H15	109.492
C6	C7	H16	109.492	C7	C8	C9	112.469
C7	C8	H17	109.005	C7	C8	H18	109.005
C8	C7	H15	109.043	C8	C7	H16	109.043
C8	C9	H19	111.245	C8	C9	H20	111.087
C8	C9	H21	111.087	C9	C8	H17	109.934
C9	C8	H18	109.934	H15	C7	H16	106.758
H17	C8	H18	106.297	H19	C9	H20	107.815
H19	C9	H21	107.815	H20	C9	H21	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.113
3	C	-0.128
4	C	-0.113
5	C	-0.144
6	C	0.075
7	C	-0.182
8	C	-0.145
9	C	-0.300
10	H	0.103
11	H	0.112
12	H	0.114
13	H	0.112
14	H	0.103
15	H	0.088
16	H	0.088
17	H	0.094
18	H	0.094
19	H	0.102
20	H	0.091
21	H	0.091

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

	x	y	z	Total
	-0.145	0.365	0.000	0.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.025	-0.124	0.000
y	-0.124	-52.511	0.000
z	0.000	0.000	-51.541

Traceless
	x	y	z
x	-6.999	-0.124	0.000
y	-0.124	2.772	0.000
z	0.000	0.000	4.227

Polar
3z²-r²	8.454
x²-y²	-6.514
xy	-0.124
xz	0.000
yz	0.000

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

	x	y	z
x	10.076	-1.157	0.000
y	-1.157	19.805	0.000
z	0.000	0.000	15.253

<r²> (average value of r²) Å²

<r²>	435.498
(<r²>)^1/2	20.869

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

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