CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-350.080184
Energy at 298.15K	-350.092722
HF Energy	-350.080184
Nuclear repulsion energy	410.845085

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3082	18.66
2	A'	3194	3061	5.45
3	A'	3179	3047	9.91
4	A'	3131	3001	33.66
5	A'	3052	2925	57.64
6	A'	3046	2920	27.08
7	A'	3039	2913	6.63
8	A'	1674	1604	6.34
9	A'	1541	1477	12.96
10	A'	1516	1453	5.64
11	A'	1501	1439	0.23
12	A'	1492	1430	0.39
13	A'	1417	1358	1.50
14	A'	1386	1328	1.44
15	A'	1310	1256	1.62
16	A'	1232	1181	0.87
17	A'	1206	1156	0.14
18	A'	1116	1069	8.52
19	A'	1062	1018	2.78
20	A'	1057	1013	0.35
21	A'	1016	973	0.29
22	A'	996	955	0.03
23	A'	927	889	0.15
24	A'	904	867	2.16
25	A'	828	793	0.52
26	A'	763	731	28.88
27	A'	715	685	27.56
28	A'	595	571	4.01
29	A'	507	486	6.24
30	A'	310	297	0.04
31	A'	277	266	0.57
32	A'	103	99	0.25
33	A"	3203	3070	36.50
34	A"	3181	3048	5.68
35	A"	3126	2996	52.20
36	A"	3099	2970	14.46
37	A"	3078	2950	0.80
38	A"	1652	1583	1.01
39	A"	1506	1444	5.32
40	A"	1495	1433	7.35
41	A"	1379	1322	0.12
42	A"	1357	1301	0.49
43	A"	1322	1267	0.21
44	A"	1250	1198	0.24
45	A"	1185	1135	0.04
46	A"	1128	1081	4.90
47	A"	1074	1029	0.75
48	A"	971	931	0.01
49	A"	876	839	0.87
50	A"	858	822	0.04
51	A"	744	713	1.79
52	A"	632	606	0.03
53	A"	413	396	0.00
54	A"	343	328	0.05
55	A"	243	233	0.01
56	A"	88	85	0.01
57	A"	35	34	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40772.1 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 39076.0 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 B3PW91/6-31G**

A	B	C
0.14605	0.02841	0.02542

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.746	1.202
C2	0.389	-2.140	1.205
C3	0.388	-2.843	0.000
C4	0.389	-2.140	-1.205
C5	0.389	-0.746	-1.202
C6	0.388	-0.028	0.000
C7	0.348	1.483	0.000
C8	-1.082	2.045	0.000
C9	-1.117	3.572	0.000
H10	0.394	-0.206	2.147
H11	0.393	-2.678	2.150
H12	0.392	-3.930	0.000
H13	0.393	-2.678	-2.150
H14	0.394	-0.206	-2.147
H15	0.882	1.864	0.879
H16	0.882	1.864	-0.879
H17	-1.617	1.660	-0.877
H18	-1.617	1.660	0.877
H19	-2.145	3.947	0.000
H20	-0.613	3.980	0.884
H21	-0.613	3.980	-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		1.3944	2.4173	2.7816	2.4039	1.4001	2.5323	3.3758	4.7284	1.0884	2.1523	3.4034	3.8688	3.3920	2.6757	3.3745	3.7594	3.1491	5.4667	4.8413	5.2620
C2	1.3944		1.3949	2.4098	2.7816	2.4320	3.8183	4.5968	6.0293	2.1518	1.0872	2.1574	3.3974	3.8699	4.0478	4.5412	4.7748	4.3096	6.7024	6.2100	6.5441
C3	2.4173	1.3949		1.3949	2.4173	2.8154	4.3260	5.1044	6.5897	3.4008	2.1560	1.0868	2.1560	3.4008	4.8140	4.8140	5.0068	5.0068	7.2470	6.9526	6.9526
C4	2.7816	2.4098	1.3949		1.3944	2.4320	3.8183	4.5968	6.0293	3.8699	3.3974	2.1574	1.0872	2.1518	4.5412	4.0478	4.3096	4.7748	6.7024	6.5441	6.2100
C5	2.4039	2.7816	2.4173	1.3944		1.4001	2.5323	3.3758	4.7284	3.3920	3.8688	3.4034	2.1523	1.0884	3.3745	2.6757	3.1491	3.7594	5.4667	5.2620	4.8413
C6	1.4001	2.4320	2.8154	2.4320	1.4001		1.5109	2.5411	3.9019	2.1541	3.4127	3.9022	3.4127	2.1541	2.1439	2.1439	2.7637	2.7637	4.7130	4.2244	4.2244
C7	2.5323	3.8183	4.3260	3.8183	2.5323	1.5109		1.5366	2.5518	2.7314	4.6836	5.4128	4.6836	2.7314	1.0973	1.0973	2.1592	2.1592	3.5052	2.8181	2.8181
C8	3.3758	4.5968	5.1044	4.5968	3.3758	2.5411	1.5366		1.5280	3.4427	5.3950	6.1539	5.3950	3.4427	2.1598	2.1598	1.0970	1.0970	2.1787	2.1785	2.1785
C9	4.7284	6.0293	6.5897	6.0293	4.7284	3.9019	2.5518	1.5280		4.6004	6.7803	7.6525	6.7803	4.6004	2.7724	2.7724	2.1628	2.1628	1.0947	1.0957	1.0957
H10	1.0884	2.1518	3.4008	3.8699	3.3920	2.1541	2.7314	3.4427	4.6004		2.4726	4.2987	4.9571	4.2935	2.4755	3.6985	4.0826	3.0228	5.3195	4.4864	5.2649
H11	2.1523	1.0872	2.1560	3.3974	3.8688	3.4127	4.6836	5.3950	6.7803	2.4726		2.4875	4.2993	4.9571	4.7418	5.4814	5.6589	4.9480	7.4132	6.8518	7.3857
H12	3.4034	2.1574	1.0868	2.1574	3.4034	3.9022	5.4128	6.1539	7.6525	4.2987	2.4875		2.4875	4.2987	5.8808	5.8808	6.0043	6.0043	8.2751	8.0224	8.0224
H13	3.8688	3.3974	2.1560	1.0872	2.1523	3.4127	4.6836	5.3950	6.7803	4.9571	4.2993	2.4875		2.4726	5.4814	4.7418	4.9480	5.6589	7.4132	7.3857	6.8518
H14	3.3920	3.8699	3.4008	2.1518	1.0884	2.1541	2.7314	3.4427	4.6004	4.2935	4.9571	4.2987	2.4726		3.6985	2.4755	3.0228	4.0826	5.3195	5.2649	4.4864
H15	2.6757	4.0478	4.8140	4.5412	3.3745	2.1439	1.0973	2.1598	2.7724	2.4755	4.7418	5.8808	5.4814	3.6985		1.7587	3.0615	2.5077	3.7782	2.5910	3.1341
H16	3.3745	4.5412	4.8140	4.0478	2.6757	2.1439	1.0973	2.1598	2.7724	3.6985	5.4814	5.8808	4.7418	2.4755	1.7587		2.5077	3.0615	3.7782	3.1341	2.5910
H17	3.7594	4.7748	5.0068	4.3096	3.1491	2.7637	2.1592	1.0970	2.1628	4.0826	5.6589	6.0043	4.9480	3.0228	3.0615	2.5077		1.7539	2.5054	3.0808	2.5279
H18	3.1491	4.3096	5.0068	4.7748	3.7594	2.7637	2.1592	1.0970	2.1628	3.0228	4.9480	6.0043	5.6589	4.0826	2.5077	3.0615	1.7539		2.5054	2.5279	3.0808
H19	5.4667	6.7024	7.2470	6.7024	5.4667	4.7130	3.5052	2.1787	1.0947	5.3195	7.4132	8.2751	7.4132	5.3195	3.7782	3.7782	2.5054	2.5054		1.7689	1.7689
H20	4.8413	6.2100	6.9526	6.5441	5.2620	4.2244	2.8181	2.1785	1.0957	4.4864	6.8518	8.0224	7.3857	5.2649	2.5910	3.1341	3.0808	2.5279	1.7689		1.7680
H21	5.2620	6.5441	6.9526	6.2100	4.8413	4.2244	2.8181	2.1785	1.0957	5.2649	7.3857	8.0224	6.8518	4.4864	3.1341	2.5910	2.5279	3.0808	1.7689	1.7680

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	120.135	C1	C2	H11	119.777
C1	C6	C5	118.284	C1	C6	C7	120.847
C2	C1	C6	120.979	C2	C1	H10	119.641
C2	C3	C4	119.487	C2	C3	H12	120.256
C3	C2	H11	120.087	C3	C4	C5	120.135
C3	C4	H13	120.087	C4	C3	H12	120.256
C4	C5	C6	120.979	C4	C5	H14	119.641
C5	C4	H13	119.777	C5	C6	C7	120.847
C6	C1	H10	119.380	C6	C5	H14	119.380
C6	C7	C8	112.984	C6	C7	H15	109.543
C6	C7	H16	109.543	C7	C8	C9	112.743
C7	C8	H17	108.996	C7	C8	H18	108.996
C8	C7	H15	109.023	C8	C7	H16	109.023
C8	C9	H19	111.270	C8	C9	H20	111.194
C8	C9	H21	111.194	C9	C8	H17	109.870
C9	C8	H18	109.870	H15	C7	H16	106.516
H17	C8	H18	106.144	H19	C9	H20	107.720
H19	C9	H21	107.720	H20	C9	H21	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.121
3	C	-0.124
4	C	-0.121
5	C	-0.145
6	C	0.095
7	C	-0.292
8	C	-0.226
9	C	-0.389
10	H	0.111
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.111
15	H	0.126
16	H	0.126
17	H	0.128
18	H	0.128
19	H	0.129
20	H	0.127
21	H	0.127

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

	x	y	z	Total
	-0.126	0.328	0.000	0.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.925	-0.120	0.000
y	-0.120	-51.206	0.000
z	0.000	0.000	-50.630

Traceless
	x	y	z
x	-7.007	-0.120	0.000
y	-0.120	3.072	0.000
z	0.000	0.000	3.935

Polar
3z²-r²	7.870
x²-y²	-6.719
xy	-0.120
xz	0.000
yz	0.000

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

	x	y	z
x	7.891	-1.028	0.000
y	-1.028	18.176	0.000
z	0.000	0.000	14.182

<r²> (average value of r²) Å²

<r²>	438.923
(<r²>)^1/2	20.951

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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