CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-348.082712
Energy at 298.15K	-348.095139
HF Energy	-348.082712
Nuclear repulsion energy	406.842250

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3112	18.26
2	A'	3109	3089	7.82
3	A'	3095	3075	9.03
4	A'	3030	3010	38.25
5	A'	2976	2957	45.19
6	A'	2967	2947	28.88
7	A'	2961	2942	5.11
8	A'	1570	1560	4.96
9	A'	1537	1527	5.51
10	A'	1520	1510	1.00
11	A'	1509	1499	4.11
12	A'	1499	1489	9.72
13	A'	1420	1411	1.62
14	A'	1350	1341	2.20
15	A'	1307	1298	0.45
16	A'	1207	1199	0.18
17	A'	1188	1181	0.45
18	A'	1092	1085	13.72
19	A'	1032	1026	2.18
20	A'	1005	999	0.53
21	A'	982	976	0.03
22	A'	980	973	0.65
23	A'	904	899	0.33
24	A'	863	857	0.90
25	A'	803	797	0.68
26	A'	749	744	18.11
27	A'	707	703	47.41
28	A'	597	593	4.43
29	A'	498	495	8.13
30	A'	303	301	0.05
31	A'	275	274	0.57
32	A'	99	98	0.37
33	A"	3117	3097	38.31
34	A"	3096	3076	4.05
35	A"	3034	3014	61.75
36	A"	3009	2989	1.33
37	A"	2989	2970	1.27
38	A"	1556	1546	1.75
39	A"	1530	1520	6.72
40	A"	1466	1456	6.46
41	A"	1372	1363	0.87
42	A"	1326	1317	0.11
43	A"	1295	1287	0.05
44	A"	1242	1234	0.16
45	A"	1200	1192	0.12
46	A"	1120	1113	3.40
47	A"	1056	1049	1.01
48	A"	953	947	0.01
49	A"	879	874	1.26
50	A"	833	828	0.02
51	A"	742	737	2.27
52	A"	641	637	0.04
53	A"	409	407	0.00
54	A"	337	335	0.09
55	A"	234	233	0.01
56	A"	87	87	0.00
57	A"	45	44	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39915.9 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 39656.4 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 BLYP/3-21G*

A	B	C
0.14192	0.02793	0.02502

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.751	1.215
C2	0.399	-2.159	1.217
C3	0.398	-2.868	0.000
C4	0.399	-2.159	-1.217
C5	0.399	-0.751	-1.215
C6	0.399	-0.028	0.000
C7	0.356	1.502	0.000
C8	-1.104	2.055	0.000
C9	-1.151	3.606	0.000
H10	0.404	-0.208	2.163
H11	0.403	-2.700	2.165
H12	0.402	-3.959	0.000
H13	0.403	-2.700	-2.165
H14	0.404	-0.208	-2.163
H15	0.887	1.889	0.888
H16	0.887	1.889	-0.888
H17	-1.635	1.662	-0.886
H18	-1.635	1.662	0.886
H19	-2.192	3.971	0.000
H20	-0.647	4.015	0.892
H21	-0.647	4.015	-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		1.4077	2.4404	2.8100	2.4298	1.4140	2.5604	3.4072	4.7819	1.0927	2.1680	3.4300	3.9014	3.4211	2.7047	3.4107	3.7915	3.1736	5.5218	4.8906	5.3154
C2	1.4077		1.4085	2.4342	2.8100	2.4542	3.8583	4.6363	6.0926	2.1683	1.0915	2.1728	3.4251	3.9026	4.0904	4.5888	4.8127	4.3418	6.7655	6.2706	6.6078
C3	2.4404	1.4085		1.4085	2.4404	2.8400	4.3702	5.1468	6.6569	3.4284	2.1715	1.0911	2.1715	3.4284	4.8637	4.8637	5.0442	5.0442	7.3131	7.0190	7.0190
C4	2.8100	2.4342	1.4085		1.4077	2.4542	3.8583	4.6363	6.0926	3.9026	3.4251	2.1728	1.0915	2.1683	4.5888	4.0904	4.3418	4.8127	6.7655	6.6078	6.2706
C5	2.4298	2.8100	2.4404	1.4077		1.4140	2.5604	3.4072	4.7819	3.4211	3.9014	3.4300	2.1680	1.0927	3.4107	2.7047	3.1736	3.7915	5.5218	5.3154	4.8906
C6	1.4140	2.4542	2.8400	2.4542	1.4140		1.5306	2.5685	3.9509	2.1703	3.4392	3.9311	3.4392	2.1703	2.1682	2.1682	2.7892	2.7892	4.7651	4.2704	4.2704
C7	2.5604	3.8583	4.3702	3.8583	2.5604	1.5306		1.5609	2.5881	2.7575	4.7273	5.4612	4.7273	2.7575	1.1050	1.1050	2.1846	2.1846	3.5478	2.8490	2.8490
C8	3.4072	4.6363	5.1468	4.6363	3.4072	2.5685	1.5609		1.5520	3.4744	5.4375	6.1993	5.4375	3.4744	2.1865	2.1865	1.1044	1.1044	2.2036	2.2020	2.2020
C9	4.7819	6.0926	6.6569	6.0926	4.7819	3.9509	2.5881	1.5520		4.6522	6.8462	7.7227	6.8462	4.6522	2.8094	2.8094	2.1897	2.1897	1.1027	1.1037	1.1037
H10	1.0927	2.1683	3.4284	3.9026	3.4211	2.1703	2.7575	3.4744	4.6522		2.4922	4.3300	4.9941	4.3256	2.5007	3.7335	4.1169	3.0475	5.3741	4.5336	5.3170
H11	2.1680	1.0915	2.1715	3.4251	3.9014	3.4392	4.7273	5.4375	6.8462	2.4922		2.5044	4.3300	4.9941	4.7877	5.5332	5.7002	4.9823	7.4784	6.9150	7.4527
H12	3.4300	2.1728	1.0911	2.1728	3.4300	3.9311	5.4612	6.1993	7.7227	4.3300	2.5044		2.5044	4.3300	5.9348	5.9348	6.0443	6.0443	8.3434	8.0921	8.0921
H13	3.9014	3.4251	2.1715	1.0915	2.1680	3.4392	4.7273	5.4375	6.8462	4.9941	4.3300	2.5044		2.4922	5.5332	4.7877	4.9823	5.7002	7.4784	7.4527	6.9150
H14	3.4211	3.9026	3.4284	2.1683	1.0927	2.1703	2.7575	3.4744	4.6522	4.3256	4.9941	4.3300	2.4922		3.7335	2.5007	3.0475	4.1169	5.3741	5.3170	4.5336
H15	2.7047	4.0904	4.8637	4.5888	3.4107	2.1682	1.1050	2.1865	2.8094	2.5007	4.7877	5.9348	5.5332	3.7335		1.7769	3.0916	2.5319	3.8216	2.6217	3.1691
H16	3.4107	4.5888	4.8637	4.0904	2.7047	2.1682	1.1050	2.1865	2.8094	3.7335	5.5332	5.9348	4.7877	2.5007	1.7769		2.5319	3.0916	3.8216	3.1691	2.6217
H17	3.7915	4.8127	5.0442	4.3418	3.1736	2.7892	2.1846	1.1044	2.1897	4.1169	5.7002	6.0443	4.9823	3.0475	3.0916	2.5319		1.7712	2.5345	3.1099	2.5518
H18	3.1736	4.3418	5.0442	4.8127	3.7915	2.7892	2.1846	1.1044	2.1897	3.0475	4.9823	6.0443	5.7002	4.1169	2.5319	3.0916	1.7712		2.5345	2.5518	3.1099
H19	5.5218	6.7655	7.3131	6.7655	5.5218	4.7651	3.5478	2.2036	1.1027	5.3741	7.4784	8.3434	7.4784	5.3741	3.8216	3.8216	2.5345	2.5345		1.7849	1.7849
H20	4.8906	6.2706	7.0190	6.6078	5.3154	4.2704	2.8490	2.2020	1.1037	4.5336	6.9150	8.0921	7.4527	5.3170	2.6217	3.1691	3.1099	2.5518	1.7849		1.7842
H21	5.3154	6.6078	7.0190	6.2706	4.8906	4.2704	2.8490	2.2020	1.1037	5.3170	7.4527	8.0921	6.9150	4.5336	3.1691	2.6217	2.5518	3.1099	1.7849	1.7842

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	120.129	C1	C2	H11	119.806
C1	C6	C5	118.452	C1	C6	C7	120.760
C2	C1	C6	120.864	C2	C1	H10	119.739
C2	C3	C4	119.562	C2	C3	H12	120.219
C3	C2	H11	120.064	C3	C4	C5	120.129
C3	C4	H13	120.064	C4	C3	H12	120.219
C4	C5	C6	120.864	C4	C5	H14	119.739
C5	C4	H13	119.806	C5	C6	C7	120.760
C6	C1	H10	119.396	C6	C5	H14	119.396
C6	C7	C8	112.367	C6	C7	H15	109.647
C6	C7	H16	109.647	C7	C8	C9	112.484
C7	C8	H17	108.891	C7	C8	H18	108.891
C8	C7	H15	109.004	C8	C7	H16	109.004
C8	C9	H19	111.083	C8	C9	H20	110.896
C8	C9	H21	110.896	C9	C8	H17	109.889
C9	C8	H18	109.889	H15	C7	H16	107.024
H17	C8	H18	106.616	H19	C9	H20	107.987
H19	C9	H21	107.987	H20	C9	H21	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.161
3	C	-0.165
4	C	-0.161
5	C	-0.173
6	C	0.056
7	C	-0.401
8	C	-0.331
9	C	-0.520
10	H	0.155
11	H	0.160
12	H	0.160
13	H	0.160
14	H	0.155
15	H	0.179
16	H	0.179
17	H	0.179
18	H	0.179
19	H	0.176
20	H	0.174
21	H	0.174

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

	x	y	z	Total
	-0.148	0.351	0.000	0.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.375	-0.150	0.000
y	-0.150	-51.799	0.000
z	0.000	0.000	-51.362

Traceless
	x	y	z
x	-7.795	-0.150	0.000
y	-0.150	3.570	0.000
z	0.000	0.000	4.225

Polar
3z²-r²	8.451
x²-y²	-7.576
xy	-0.150
xz	0.000
yz	0.000

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

	x	y	z
x	6.919	-1.106	0.000
y	-1.106	17.784	0.000
z	0.000	0.000	13.685

<r²> (average value of r²) Å²

<r²>	446.475
(<r²>)^1/2	21.130

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

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

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