CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-345.957043
Energy at 298.15K	-345.969089
HF Energy	-345.957043
Nuclear repulsion energy	405.766493

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3104	2.18
2	A'	3476	3102	2.54
3	A'	3458	3086	2.06
4	A'	3443	3073	0.06
5	A'	3345	2985	7.42
6	A'	3334	2975	0.44
7	A'	3310	2954	3.09
8	A'	1752	1563	5.07
9	A'	1698	1516	2.58
10	A'	1677	1497	0.15
11	A'	1658	1480	1.41
12	A'	1632	1456	19.00
13	A'	1577	1408	0.16
14	A'	1518	1355	1.62
15	A'	1422	1269	10.68
16	A'	1303	1162	1.35
17	A'	1264	1128	0.09
18	A'	1200	1071	5.45
19	A'	1127	1005	0.08
20	A'	1105	986	0.00
21	A'	1060	946	0.59
22	A'	1056	942	0.01
23	A'	986	880	0.29
24	A'	965	861	1.71
25	A'	861	769	0.41
26	A'	793	707	15.34
27	A'	745	665	10.45
28	A'	617	550	2.40
29	A'	519	463	2.66
30	A'	318	284	0.04
31	A'	288	257	0.23
32	A'	107	95	0.15
33	A"	3481	3106	3.73
34	A"	3465	3092	5.34
35	A"	3454	3082	2.04
36	A"	3450	3079	0.11
37	A"	3439	3069	0.04
38	A"	1730	1544	0.91
39	A"	1689	1507	3.67
40	A"	1580	1410	11.13
41	A"	1440	1285	0.20
42	A"	1422	1269	0.00
43	A"	1373	1225	0.00
44	A"	1332	1188	0.00
45	A"	1244	1110	0.02
46	A"	1193	1065	1.43
47	A"	1139	1016	0.08
48	A"	1040	929	0.00
49	A"	950	848	0.29
50	A"	908	811	0.00
51	A"	797	711	4.54
52	A"	656	585	0.02
53	A"	426	380	0.00
54	A"	343	306	0.10
55	A"	231	206	0.00
56	A"	81	72	0.00
57	A"	29	26	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43989.6 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 39256.3 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/STO-3G

A	B	C
0.14238	0.02767	0.02477

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.393	-0.763	1.220
C2	0.393	-2.175	1.221
C3	0.392	-2.886	0.000
C4	0.393	-2.175	-1.221
C5	0.393	-0.763	-1.220
C6	0.393	-0.036	0.000
C7	0.361	1.510	0.000
C8	-1.101	2.081	0.000
C9	-1.130	3.638	0.000
H10	0.398	-0.217	2.176
H11	0.396	-2.721	2.178
H12	0.394	-3.987	0.000
H13	0.396	-2.721	-2.178
H14	0.398	-0.217	-2.176
H15	0.896	1.891	0.890
H16	0.896	1.891	-0.890
H17	-1.640	1.701	-0.888
H18	-1.640	1.701	0.888
H19	-2.169	4.008	0.000
H20	-0.622	4.041	0.892
H21	-0.622	4.041	-0.892

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		1.4121	2.4483	2.8199	2.4392	1.4198	2.5796	3.4363	4.8139	1.1017	2.1803	3.4471	3.9216	3.4395	2.7216	3.4280	3.8270	3.2113	5.5511	4.9204	5.3445
C2	1.4121		1.4131	2.4426	2.8199	2.4631	3.8821	4.6732	6.1319	2.1789	1.1017	2.1852	3.4429	3.9216	4.1108	4.6096	4.8584	4.3892	6.8035	6.3064	6.6431
C3	2.4483	1.4131		1.4131	2.4483	2.8499	4.3958	5.1866	6.6990	3.4440	2.1842	1.1012	2.1842	3.4440	4.8856	4.8856	5.0946	5.0946	7.3545	7.0569	7.0569
C4	2.8199	2.4426	1.4131		1.4121	2.4631	3.8821	4.6732	6.1319	3.9216	3.4429	2.1852	1.1017	2.1789	4.6096	4.1108	4.3892	4.8584	6.8035	6.6431	6.3064
C5	2.4392	2.8199	2.4483	1.4121		1.4198	2.5796	3.4363	4.8139	3.4395	3.9216	3.4471	2.1803	1.1017	3.4280	2.7216	3.2113	3.8270	5.5511	5.3445	4.9204
C6	1.4198	2.4631	2.8499	2.4631	1.4198		1.5462	2.5915	3.9771	2.1837	3.4576	3.9511	3.4576	2.1837	2.1819	2.1819	2.8179	2.8179	4.7877	4.2948	4.2948
C7	2.5796	3.8821	4.3958	3.8821	2.5796	1.5462		1.5703	2.5986	2.7781	4.7590	5.4971	4.7590	2.7781	1.1066	1.1066	2.1984	2.1984	3.5560	2.8579	2.8579
C8	3.4363	4.6732	5.1866	4.6732	3.4363	2.5915	1.5703		1.5570	3.5017	5.4817	6.2497	5.4817	3.5017	2.1953	2.1953	1.1067	1.1067	2.2032	2.2058	2.2058
C9	4.8139	6.1319	6.6990	6.1319	4.8139	3.9771	2.5986	1.5570		4.6826	6.8929	7.7758	6.8929	4.6826	2.8195	2.8195	2.1916	2.1916	1.1031	1.1031	1.1031
H10	1.1017	2.1789	3.4440	3.9216	3.4395	2.1837	2.7781	3.5017	4.6826		2.5048	4.3535	5.0232	4.3525	2.5190	3.7545	4.1497	3.0802	5.4012	4.5619	5.3460
H11	2.1803	1.1017	2.1842	3.4429	3.9216	3.4576	4.7590	5.4817	6.8929	2.5048		2.5191	4.3559	5.0232	4.8151	5.5626	5.7534	5.0361	7.5240	6.9579	7.4958
H12	3.4471	2.1852	1.1012	2.1852	3.4471	3.9511	5.4971	6.2497	7.7758	4.3535	2.5191		2.5191	4.3535	5.9667	5.9667	6.1054	6.1054	8.3961	8.1407	8.1407
H13	3.9216	3.4429	2.1842	1.1017	2.1803	3.4576	4.7590	5.4817	6.8929	5.0232	4.3559	2.5191		2.5048	5.5626	4.8151	5.0361	5.7534	7.5240	7.4958	6.9579
H14	3.4395	3.9216	3.4440	2.1789	1.1017	2.1837	2.7781	3.5017	4.6826	4.3525	5.0232	4.3535	2.5048		3.7545	2.5190	3.0802	4.1497	5.4012	5.3460	4.5619
H15	2.7216	4.1108	4.8856	4.6096	3.4280	2.1819	1.1066	2.1953	2.8195	2.5190	4.8151	5.9667	5.5626	3.7545		1.7808	3.1041	2.5440	3.8303	2.6314	3.1785
H16	3.4280	4.6096	4.8856	4.1108	2.7216	2.1819	1.1066	2.1953	2.8195	3.7545	5.5626	5.9667	4.8151	2.5190	1.7808		2.5440	3.1041	3.8303	3.1785	2.6314
H17	3.8270	4.8584	5.0946	4.3892	3.2113	2.8179	2.1984	1.1067	2.1916	4.1497	5.7534	6.1054	5.0361	3.0802	3.1041	2.5440		1.7766	2.5287	3.1120	2.5521
H18	3.2113	4.3892	5.0946	4.8584	3.8270	2.8179	2.1984	1.1067	2.1916	3.0802	5.0361	6.1054	5.7534	4.1497	2.5440	3.1041	1.7766		2.5287	2.5521	3.1120
H19	5.5511	6.8035	7.3545	6.8035	5.5511	4.7877	3.5560	2.2032	1.1031	5.4012	7.5240	8.3961	7.5240	5.4012	3.8303	3.8303	2.5287	2.5287		1.7864	1.7864
H20	4.9204	6.3064	7.0569	6.6431	5.3445	4.2948	2.8579	2.2058	1.1031	4.5619	6.9579	8.1407	7.4958	5.3460	2.6314	3.1785	3.1120	2.5521	1.7864		1.7849
H21	5.3445	6.6431	7.0569	6.3064	4.9204	4.2948	2.8579	2.2058	1.1031	5.3460	7.4958	8.1407	6.9579	4.5619	3.1785	2.6314	2.5521	3.1120	1.7864	1.7849

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	120.132	C1	C2	H11	119.798
C1	C6	C5	118.405	C1	C6	C7	120.790
C2	C1	C6	120.866	C2	C1	H10	119.664
C2	C3	C4	119.599	C2	C3	H12	120.201
C3	C2	H11	120.070	C3	C4	C5	120.132
C3	C4	H13	120.070	C4	C3	H12	120.201
C4	C5	C6	120.866	C4	C5	H14	119.664
C5	C4	H13	119.798	C5	C6	C7	120.790
C6	C1	H10	119.469	C6	C5	H14	119.469
C6	C7	C8	112.517	C6	C7	H15	109.554
C6	C7	H16	109.554	C7	C8	C9	112.393
C7	C8	H17	109.190	C7	C8	H18	109.190
C8	C7	H15	108.960	C8	C7	H16	108.960
C8	C9	H19	110.678	C8	C9	H20	110.884
C8	C9	H21	110.884	C9	C8	H17	109.567
C9	C8	H18	109.567	H15	C7	H16	107.148
H17	C8	H18	106.775	H19	C9	H20	108.136
H19	C9	H21	108.136	H20	C9	H21	108.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	C	-0.081
3	C	-0.082
4	C	-0.081
5	C	-0.084
6	C	0.002
7	C	-0.135
8	C	-0.125
9	C	-0.218
10	H	0.074
11	H	0.077
12	H	0.077
13	H	0.077
14	H	0.074
15	H	0.074
16	H	0.074
17	H	0.071
18	H	0.071
19	H	0.074
20	H	0.072
21	H	0.072

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

	x	y	z	Total
	-0.104	0.382	0.000	0.396
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.499	0.011	0.000
y	0.011	-49.195	0.000
z	0.000	0.000	-48.749

Traceless
	x	y	z
x	-4.527	0.011	0.000
y	0.011	1.929	0.000
z	0.000	0.000	2.598

Polar
3z²-r²	5.196
x²-y²	-4.304
xy	0.011
xz	0.000
yz	0.000

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

	x	y	z
x	3.469	-0.563	0.000
y	-0.563	11.359	0.000
z	0.000	0.000	9.015

<r²> (average value of r²) Å²

<r²>	447.698
(<r²>)^1/2	21.159

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

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

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