CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-350.211923
Energy at 298.15K	-350.224482
HF Energy	-350.211923
Nuclear repulsion energy	410.083855

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3078	20.79
2	A'	3183	3058	6.60
3	A'	3168	3044	10.68
4	A'	3113	2991	38.03
5	A'	3040	2921	70.78
6	A'	3036	2917	16.12
7	A'	3028	2909	6.86
8	A'	1663	1597	5.95
9	A'	1541	1480	11.15
10	A'	1524	1464	3.80
11	A'	1508	1449	0.08
12	A'	1498	1440	0.38
13	A'	1424	1369	0.55
14	A'	1390	1335	1.57
15	A'	1317	1265	3.44
16	A'	1228	1180	1.19
17	A'	1208	1161	0.11
18	A'	1114	1070	7.03
19	A'	1057	1016	2.64
20	A'	1044	1003	0.15
21	A'	1017	977	0.21
22	A'	996	957	0.04
23	A'	928	892	0.26
24	A'	899	863	1.36
25	A'	825	793	0.57
26	A'	763	733	26.29
27	A'	716	688	21.73
28	A'	598	575	3.39
29	A'	509	489	5.17
30	A'	310	298	0.05
31	A'	280	269	0.51
32	A'	104	100	0.20
33	A"	3191	3066	41.32
34	A"	3169	3045	6.08
35	A"	3107	2986	59.51
36	A"	3080	2960	15.10
37	A"	3060	2940	0.69
38	A"	1641	1577	0.97
39	A"	1513	1453	4.81
40	A"	1495	1437	5.82
41	A"	1364	1311	0.50
42	A"	1359	1306	0.13
43	A"	1326	1274	0.18
44	A"	1255	1205	0.25
45	A"	1186	1140	0.05
46	A"	1129	1085	3.64
47	A"	1074	1032	0.75
48	A"	969	931	0.01
49	A"	880	845	0.72
50	A"	859	826	0.03
51	A"	748	719	1.35
52	A"	636	611	0.02
53	A"	417	400	0.00
54	A"	345	331	0.05
55	A"	243	234	0.01
56	A"	89	85	0.01
57	A"	37	36	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40701.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 39106.2 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 B3LYP/6-31G**

A	B	C
0.14574	0.02826	0.02529

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.750	1.204
C2	0.390	-2.146	1.207
C3	0.389	-2.850	0.000
C4	0.390	-2.146	-1.207
C5	0.390	-0.750	-1.204
C6	0.389	-0.030	0.000
C7	0.348	1.485	0.000
C8	-1.085	2.053	0.000
C9	-1.119	3.586	0.000
H10	0.395	-0.210	2.148
H11	0.395	-2.684	2.151
H12	0.393	-3.937	0.000
H13	0.395	-2.684	-2.151
H14	0.395	-0.210	-2.148
H15	0.882	1.866	0.879
H16	0.882	1.866	-0.879
H17	-1.622	1.670	-0.877
H18	-1.622	1.670	0.877
H19	-2.147	3.962	0.000
H20	-0.615	3.993	0.884
H21	-0.615	3.993	-0.884

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		1.3965	2.4208	2.7856	2.4072	1.4023	2.5386	3.3887	4.7459	1.0880	2.1539	3.4065	3.8724	3.3950	2.6821	3.3802	3.7720	3.1634	5.4849	4.8589	5.2787
C2	1.3965		1.3969	2.4133	2.7856	2.4359	3.8267	4.6120	6.0490	2.1531	1.0869	2.1590	3.4006	3.8735	4.0563	4.5493	4.7905	4.3263	6.7232	6.2297	6.5632
C3	2.4208	1.3969		1.3969	2.4208	2.8200	4.3353	5.1206	6.6105	3.4037	2.1576	1.0865	2.1576	3.4037	4.8232	4.8232	5.0242	5.0242	7.2689	6.9731	6.9731
C4	2.7856	2.4133	1.3969		1.3965	2.4359	3.8267	4.6120	6.0490	3.8735	3.4006	2.1590	1.0869	2.1531	4.5493	4.0563	4.3263	4.7905	6.7232	6.5632	6.2297
C5	2.4072	2.7856	2.4208	1.3965		1.4023	2.5386	3.3887	4.7459	3.3950	3.8724	3.4065	2.1539	1.0880	3.3802	2.6821	3.1634	3.7720	5.4849	5.2787	4.8589
C6	1.4023	2.4359	2.8200	2.4359	1.4023		1.5157	2.5524	3.9178	2.1557	3.4162	3.9064	3.4162	2.1557	2.1481	2.1481	2.7749	2.7749	4.7294	4.2400	4.2400
C7	2.5386	3.8267	4.3353	3.8267	2.5386	1.5157		1.5419	2.5623	2.7367	4.6915	5.4218	4.6915	2.7367	1.0973	1.0973	2.1637	2.1637	3.5156	2.8285	2.8285
C8	3.3887	4.6120	5.1206	4.6120	3.3887	2.5524	1.5419		1.5329	3.4539	5.4095	6.1699	5.4095	3.4539	2.1633	2.1633	1.0970	1.0970	2.1838	2.1830	2.1830
C9	4.7459	6.0490	6.6105	6.0490	4.7459	3.9178	2.5623	1.5329		4.6168	6.7994	7.6730	6.7994	4.6168	2.7809	2.7809	2.1665	2.1665	1.0948	1.0958	1.0958
H10	1.0880	2.1531	3.4037	3.8735	3.3950	2.1557	2.7367	3.4539	4.6168		2.4741	4.3015	4.9604	4.2963	2.4819	3.7031	4.0928	3.0359	5.3368	4.5040	5.2803
H11	2.1539	1.0869	2.1576	3.4006	3.8724	3.4162	4.6915	5.4095	6.7994	2.4741		2.4893	4.3023	4.9604	4.7502	5.4889	5.6736	4.9644	7.4335	6.8712	7.4040
H12	3.4065	2.1590	1.0865	2.1590	3.4065	3.9064	5.4218	6.1699	7.6730	4.3015	2.4893		2.4893	4.3015	5.8898	5.8898	6.0216	6.0216	8.2969	8.0425	8.0425
H13	3.8724	3.4006	2.1576	1.0869	2.1539	3.4162	4.6915	5.4095	6.7994	4.9604	4.3023	2.4893		2.4741	5.4889	4.7502	4.9644	5.6736	7.4335	7.4040	6.8712
H14	3.3950	3.8735	3.4037	2.1531	1.0880	2.1557	2.7367	3.4539	4.6168	4.2963	4.9604	4.3015	2.4741		3.7031	2.4819	3.0359	4.0928	5.3368	5.2803	4.5040
H15	2.6821	4.0563	4.8232	4.5493	3.3802	2.1481	1.0973	2.1633	2.7809	2.4819	4.7502	5.8898	5.4889	3.7031		1.7581	3.0645	2.5117	3.7868	2.6010	3.1422
H16	3.3802	4.5493	4.8232	4.0563	2.6821	2.1481	1.0973	2.1633	2.7809	3.7031	5.4889	5.8898	4.7502	2.4819	1.7581		2.5117	3.0645	3.7868	3.1422	2.6010
H17	3.7720	4.7905	5.0242	4.3263	3.1634	2.7749	2.1637	1.0970	2.1665	4.0928	5.6736	6.0216	4.9644	3.0359	3.0645	2.5117		1.7535	2.5097	3.0842	2.5322
H18	3.1634	4.3263	5.0242	4.7905	3.7720	2.7749	2.1637	1.0970	2.1665	3.0359	4.9644	6.0216	5.6736	4.0928	2.5117	3.0645	1.7535		2.5097	2.5322	3.0842
H19	5.4849	6.7232	7.2689	6.7232	5.4849	4.7294	3.5156	2.1838	1.0948	5.3368	7.4335	8.2969	7.4335	5.3368	3.7868	3.7868	2.5097	2.5097		1.7689	1.7689
H20	4.8589	6.2297	6.9731	6.5632	5.2787	4.2400	2.8285	2.1830	1.0958	4.5040	6.8712	8.0425	7.4040	5.2803	2.6010	3.1422	3.0842	2.5322	1.7689		1.7678
H21	5.2787	6.5632	6.9731	6.2297	4.8589	4.2400	2.8285	2.1830	1.0958	5.2803	7.4040	8.0425	6.8712	4.5040	3.1422	2.6010	2.5322	3.0842	1.7689	1.7678

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	119.779
C1	C6	C5	118.253	C1	C6	C7	120.862
C2	C1	C6	120.998	C2	C1	H10	119.627
C2	C3	C4	119.488	C2	C3	H12	120.256
C3	C2	H11	120.089	C3	C4	C5	120.131
C3	C4	H13	120.089	C4	C3	H12	120.256
C4	C5	C6	120.998	C4	C5	H14	119.627
C5	C4	H13	119.779	C5	C6	C7	120.862
C6	C1	H10	119.374	C6	C5	H14	119.374
C6	C7	C8	113.182	C6	C7	H15	109.546
C6	C7	H16	109.546	C7	C8	C9	112.882
C7	C8	H17	108.987	C7	C8	H18	108.987
C8	C7	H15	108.937	C8	C7	H16	108.937
C8	C9	H19	111.328	C8	C9	H20	111.201
C8	C9	H21	111.201	C9	C8	H17	109.821
C9	C8	H18	109.821	H15	C7	H16	106.470
H17	C8	H18	106.111	H19	C9	H20	107.698
H19	C9	H21	107.698	H20	C9	H21	107.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.120
2	C	-0.084
3	C	-0.088
4	C	-0.084
5	C	-0.120
6	C	0.120
7	C	-0.237
8	C	-0.165
9	C	-0.317
10	H	0.076
11	H	0.082
12	H	0.082
13	H	0.082
14	H	0.076
15	H	0.096
16	H	0.096
17	H	0.099
18	H	0.099
19	H	0.102
20	H	0.103
21	H	0.103

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

	x	y	z	Total
	-0.112	0.305	0.000	0.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.012	-0.106	0.000
y	-0.106	-51.931	0.000
z	0.000	0.000	-51.351

Traceless
	x	y	z
x	-6.372	-0.106	0.000
y	-0.106	2.751	0.000
z	0.000	0.000	3.620

Polar
3z²-r²	7.241
x²-y²	-6.082
xy	-0.106
xz	0.000
yz	0.000

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

	x	y	z
x	7.856	-1.038	0.000
y	-1.038	18.206	0.000
z	0.000	0.000	14.197

<r²> (average value of r²) Å²

<r²>	441.235
(<r²>)^1/2	21.006

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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