CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-56.369633
Energy at 298.15K	-56.382657
HF Energy	-56.369633
Nuclear repulsion energy	214.585426

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3051	32.92
2	A'	3371	3027	22.11
3	A'	3351	3009	8.11
4	A'	3275	2941	88.35
5	A'	3224	2895	36.61
6	A'	3222	2893	66.55
7	A'	3206	2879	57.85
8	A'	1806	1621	9.96
9	A'	1649	1481	11.96
10	A'	1637	1470	4.67
11	A'	1625	1460	0.52
12	A'	1615	1450	0.55
13	A'	1553	1395	0.06
14	A'	1521	1366	0.99
15	A'	1421	1276	7.02
16	A'	1312	1178	0.45
17	A'	1279	1149	0.30
18	A'	1201	1079	3.83
19	A'	1121	1006	3.36
20	A'	1120	1006	0.55
21	A'	1112	999	0.16
22	A'	1067	959	0.14
23	A'	1045	938	2.53
24	A'	961	863	0.14
25	A'	880	790	22.63
26	A'	839	753	66.62
27	A'	760	683	20.92
28	A'	626	562	5.08
29	A'	536	481	10.06
30	A'	326	293	0.01
31	A'	299	268	0.90
32	A'	110	99	0.51
33	A"	3382	3037	76.77
34	A"	3357	3015	3.84
35	A"	3285	2950	156.63
36	A"	3263	2930	0.10
37	A"	3246	2915	0.77
38	A"	1779	1598	1.54
39	A"	1625	1459	5.26
40	A"	1595	1433	6.45
41	A"	1458	1310	0.29
42	A"	1431	1285	0.53
43	A"	1375	1235	0.05
44	A"	1328	1193	0.11
45	A"	1231	1106	0.19
46	A"	1180	1060	4.51
47	A"	1146	1029	1.25
48	A"	1112	999	0.02
49	A"	972	873	0.00
50	A"	929	834	0.34
51	A"	783	703	0.56
52	A"	658	591	0.03
53	A"	445	399	0.00
54	A"	358	322	0.10
55	A"	257	231	0.01
56	A"	97	87	0.01
57	A"	47	42	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43403.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 38976.6 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 HF/CEP-31G*

A	B	C
0.14409	0.02810	0.02514

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.747	1.215
C2	0.394	-2.157	1.218
C3	0.394	-2.868	0.000
C4	0.394	-2.157	-1.218
C5	0.394	-0.747	-1.215
C6	0.393	-0.023	0.000
C7	0.350	1.500	0.000
C8	-1.094	2.054	0.000
C9	-1.130	3.594	0.000
H10	0.397	-0.213	2.156
H11	0.397	-2.692	2.157
H12	0.396	-3.949	0.000
H13	0.397	-2.692	-2.157
H14	0.397	-0.213	-2.156
H15	0.880	1.881	0.875
H16	0.880	1.881	-0.875
H17	-1.626	1.671	-0.875
H18	-1.626	1.671	0.875
H19	-2.158	3.964	0.000
H20	-0.628	4.001	0.883
H21	-0.628	4.001	-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		1.4097	2.4445	2.8117	2.4303	1.4142	2.5545	3.3957	4.7582	1.0820	2.1610	3.4251	3.8931	3.4133	2.6943	3.3932	3.7804	3.1684	5.4933	4.8678	5.2902
C2	1.4097		1.4102	2.4353	2.8117	2.4563	3.8539	4.6281	6.0723	2.1586	1.0814	2.1670	3.4171	3.8937	4.0814	4.5740	4.8068	4.3410	6.7417	6.2506	6.5856
C3	2.4445	1.4102		1.4102	2.4445	2.8446	4.3679	5.1414	6.6392	3.4205	2.1645	1.0812	2.1645	3.4205	4.8537	4.8537	5.0444	5.0444	7.2927	7.0004	7.0004
C4	2.8117	2.4353	1.4102		1.4097	2.4563	3.8539	4.6281	6.0723	3.8937	3.4171	2.1670	1.0814	2.1586	4.5740	4.0814	4.3410	4.8068	6.7417	6.5856	6.2506
C5	2.4303	2.8117	2.4445	1.4097		1.4142	2.5545	3.3957	4.7582	3.4133	3.8931	3.4251	2.1610	1.0820	3.3932	2.6943	3.1684	3.7804	5.4933	5.2902	4.8678
C6	1.4142	2.4563	2.8446	2.4563	1.4142		1.5236	2.5542	3.9249	2.1643	3.4313	3.9258	3.4313	2.1643	2.1519	2.1519	2.7770	2.7770	4.7333	4.2447	4.2447
C7	2.5545	3.8539	4.3679	3.8539	2.5545	1.5236		1.5459	2.5642	2.7536	4.7142	5.4490	4.7142	2.7536	1.0921	1.0921	2.1671	2.1671	3.5155	2.8270	2.8270
C8	3.3957	4.6281	5.1414	4.6281	3.3957	2.5542	1.5459		1.5408	3.4648	5.4215	6.1849	5.4215	3.4648	2.1656	2.1656	1.0931	1.0931	2.1866	2.1880	2.1880
C9	4.7582	6.0723	6.6392	6.0723	4.7582	3.9249	2.5642	1.5408		4.6334	6.8187	7.6960	6.8187	4.6334	2.7817	2.7817	2.1701	2.1701	1.0923	1.0937	1.0937
H10	1.0820	2.1586	3.4205	3.8937	3.4133	2.1643	2.7536	3.4648	4.6334		2.4791	4.3140	4.9750	4.3121	2.5016	3.7157	4.1017	3.0461	5.3493	4.5194	5.2950
H11	2.1610	1.0814	2.1645	3.4171	3.8931	3.4313	4.7142	5.4215	6.8187	2.4791		2.4970	4.3146	4.9750	4.7738	5.5084	5.6848	4.9766	7.4481	6.8895	7.4218
H12	3.4251	2.1670	1.0812	2.1670	3.4251	3.9258	5.4490	6.1849	7.6960	4.3140	2.4970		2.4970	4.3140	5.9156	5.9156	6.0365	6.0365	8.3150	8.0642	8.0642
H13	3.8931	3.4171	2.1645	1.0814	2.1610	3.4313	4.7142	5.4215	6.8187	4.9750	4.3146	2.4970		2.4791	5.5084	4.7738	4.9766	5.6848	7.4481	7.4218	6.8895
H14	3.4133	3.8937	3.4205	2.1586	1.0820	2.1643	2.7536	3.4648	4.6334	4.3121	4.9750	4.3140	2.4791		3.7157	2.5016	3.0461	4.1017	5.3493	5.2950	4.5194
H15	2.6943	4.0814	4.8537	4.5740	3.3932	2.1519	1.0921	2.1656	2.7817	2.5016	4.7738	5.9156	5.5084	3.7157		1.7506	3.0633	2.5141	3.7853	2.6013	3.1397
H16	3.3932	4.5740	4.8537	4.0814	2.6943	2.1519	1.0921	2.1656	2.7817	3.7157	5.5084	5.9156	4.7738	2.5016	1.7506		2.5141	3.0633	3.7853	3.1397	2.6013
H17	3.7804	4.8068	5.0444	4.3410	3.1684	2.7770	2.1671	1.0931	2.1701	4.1017	5.6848	6.0365	4.9766	3.0461	3.0633	2.5141		1.7498	2.5111	3.0841	2.5343
H18	3.1684	4.3410	5.0444	4.8068	3.7804	2.7770	2.1671	1.0931	2.1701	3.0461	4.9766	6.0365	5.6848	4.1017	2.5141	3.0633	1.7498		2.5111	2.5343	3.0841
H19	5.4933	6.7417	7.2927	6.7417	5.4933	4.7333	3.5155	2.1866	1.0923	5.3493	7.4481	8.3150	7.4481	5.3493	3.7853	3.7853	2.5111	2.5111		1.7660	1.7660
H20	4.8678	6.2506	7.0004	6.5856	5.2902	4.2447	2.8270	2.1880	1.0937	4.5194	6.8895	8.0642	7.4218	5.2950	2.6013	3.1397	3.0841	2.5343	1.7660		1.7654
H21	5.2902	6.5856	7.0004	6.2506	4.8678	4.2447	2.8270	2.1880	1.0937	5.2950	7.4218	8.0642	6.8895	4.5194	3.1397	2.6013	2.5343	3.0841	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	120.196	C1	C2	H11	119.761
C1	C6	C5	118.461	C1	C6	C7	120.756
C2	C1	C6	120.870	C2	C1	H10	119.491
C2	C3	C4	119.408	C2	C3	H12	120.296
C3	C2	H11	120.043	C3	C4	C5	120.196
C3	C4	H13	120.043	C4	C3	H12	120.296
C4	C5	C6	120.870	C4	C5	H14	119.491
C5	C4	H13	119.761	C5	C6	C7	120.756
C6	C1	H10	119.639	C6	C5	H14	119.639
C6	C7	C8	112.635	C6	C7	H15	109.600
C6	C7	H16	109.600	C7	C8	C9	112.348
C7	C8	H17	109.204	C7	C8	H18	109.204
C8	C7	H15	109.140	C8	C7	H16	109.140
C8	C9	H19	111.142	C8	C9	H20	111.167
C8	C9	H21	111.167	C9	C8	H17	109.784
C9	C8	H18	109.784	H15	C7	H16	106.539
H17	C8	H18	106.333	H19	C9	H20	107.785
H19	C9	H21	107.785	H20	C9	H21	107.625

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.117
2	C	-0.379
3	C	-0.267
4	C	-0.379
5	C	-0.117
6	C	-0.109
7	C	-0.319
8	C	-0.177
9	C	-0.307
10	H	0.298
11	H	0.277
12	H	0.274
13	H	0.277
14	H	0.298
15	H	0.118
16	H	0.118
17	H	0.095
18	H	0.095
19	H	0.142
20	H	0.089
21	H	0.089

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

	x	y	z	Total
	-0.151	0.369	0.000	0.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.271	0.078	0.000
y	0.078	-52.521	0.000
z	0.000	0.000	-50.978

Traceless
	x	y	z
x	-8.522	0.078	0.000
y	0.078	3.104	0.000
z	0.000	0.000	5.418

Polar
3z²-r²	10.836
x²-y²	-7.751
xy	0.078
xz	0.000
yz	0.000

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

	x	y	z
x	8.417	-0.967	0.000
y	-0.967	17.524	0.000
z	0.000	0.000	13.827

<r²> (average value of r²) Å²

<r²>	349.527
(<r²>)^1/2	18.696

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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