CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-348.283125
Energy at 298.15K	-348.295834
HF Energy	-348.283125
Nuclear repulsion energy	410.048704

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3104	14.76
2	A'	3194	3082	5.93
3	A'	3180	3068	8.11
4	A'	3112	3002	34.07
5	A'	3057	2950	39.91
6	A'	3045	2938	28.21
7	A'	3042	2935	4.33
8	A'	1634	1577	5.19
9	A'	1572	1516	7.38
10	A'	1556	1501	1.35
11	A'	1551	1497	12.58
12	A'	1541	1487	4.12
13	A'	1459	1408	3.42
14	A'	1392	1343	1.66
15	A'	1345	1298	0.29
16	A'	1241	1197	0.18
17	A'	1233	1190	0.11
18	A'	1128	1088	14.02
19	A'	1065	1028	2.52
20	A'	1039	1003	0.46
21	A'	1032	996	0.02
22	A'	1019	983	0.44
23	A'	947	914	0.47
24	A'	895	864	0.97
25	A'	832	803	1.17
26	A'	779	752	21.93
27	A'	734	708	52.10
28	A'	616	595	4.97
29	A'	517	499	9.14
30	A'	314	303	0.04
31	A'	285	275	0.59
32	A'	102	99	0.41
33	A"	3202	3090	30.27
34	A"	3180	3069	3.59
35	A"	3116	3006	55.65
36	A"	3091	2983	0.65
37	A"	3073	2965	1.28
38	A"	1618	1561	1.73
39	A"	1565	1510	7.97
40	A"	1511	1458	8.18
41	A"	1411	1361	0.80
42	A"	1362	1314	0.14
43	A"	1330	1283	0.05
44	A"	1276	1231	0.15
45	A"	1230	1187	0.13
46	A"	1152	1111	4.02
47	A"	1088	1050	1.03
48	A"	1002	967	0.01
49	A"	904	872	1.31
50	A"	870	839	0.02
51	A"	761	734	2.45
52	A"	661	638	0.05
53	A"	424	410	0.00
54	A"	348	336	0.10
55	A"	238	230	0.01
56	A"	89	86	0.00
57	A"	43	42	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41107.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 39664.9 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/3-21G

A	B	C
0.14394	0.02841	0.02544

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	-0.742	1.206
C2	0.398	-2.139	1.208
C3	0.398	-2.843	0.000
C4	0.398	-2.139	-1.208
C5	0.398	-0.742	-1.206
C6	0.400	-0.025	0.000
C7	0.354	1.493	0.000
C8	-1.099	2.029	0.000
C9	-1.152	3.569	0.000
H10	0.403	-0.201	2.148
H11	0.402	-2.677	2.150
H12	0.401	-3.927	0.000
H13	0.402	-2.677	-2.150
H14	0.403	-0.201	-2.148
H15	0.879	1.879	0.884
H16	0.879	1.879	-0.884
H17	-1.623	1.636	-0.881
H18	-1.623	1.636	0.881
H19	-2.188	3.927	0.000
H20	-0.651	3.977	0.887
H21	-0.651	3.977	-0.887

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		1.3972	2.4223	2.7893	2.4120	1.4028	2.5401	3.3726	4.7376	1.0859	2.1529	3.4056	3.8739	3.3969	2.6843	3.3868	3.7544	3.1376	5.4721	4.8442	5.2674
C2	1.3972		1.3981	2.4163	2.7893	2.4347	3.8283	4.5907	6.0374	2.1538	1.0846	2.1577	3.4010	3.8752	4.0601	4.5559	4.7646	4.2945	6.7045	6.2133	6.5492
C3	2.4223	1.3981		1.3981	2.4223	2.8173	4.3361	5.0964	6.5967	3.4045	2.1565	1.0842	2.1565	3.4045	4.8281	4.8281	4.9918	4.9918	7.2470	6.9562	6.9562
C4	2.7893	2.4163	1.3981		1.3972	2.4347	3.8283	4.5907	6.0374	3.8752	3.4010	2.1577	1.0846	2.1538	4.5559	4.0601	4.2945	4.7646	6.7045	6.5492	6.2133
C5	2.4120	2.7893	2.4223	1.3972		1.4028	2.5401	3.3726	4.7376	3.3969	3.8739	3.4056	2.1529	1.0859	3.3868	2.6843	3.1376	3.7544	5.4721	5.2674	4.8442
C6	1.4028	2.4347	2.8173	2.4347	1.4028		1.5193	2.5432	3.9155	2.1547	3.4137	3.9015	3.4137	2.1547	2.1538	2.1538	2.7619	2.7619	4.7245	4.2316	4.2316
C7	2.5401	3.8283	4.3361	3.8283	2.5401	1.5193		1.5490	2.5649	2.7358	4.6919	5.4203	4.6919	2.7358	1.0983	1.0983	2.1691	2.1691	3.5194	2.8221	2.8221
C8	3.3726	4.5907	5.0964	4.5907	3.3726	2.5432	1.5490		1.5415	3.4408	5.3869	6.1417	5.3869	3.4408	2.1721	2.1721	1.0977	1.0977	2.1884	2.1866	2.1866
C9	4.7376	6.0374	6.5967	6.0374	4.7376	3.9155	2.5649	1.5415		4.6091	6.7862	7.6554	6.7862	4.6091	2.7862	2.7862	2.1764	2.1764	1.0960	1.0970	1.0970
H10	1.0859	2.1538	3.4045	3.8752	3.3969	2.1547	2.7358	3.4408	4.6091		2.4758	4.3005	4.9598	4.2951	2.4801	3.7075	4.0804	3.0132	5.3259	4.4889	5.2698
H11	2.1529	1.0846	2.1565	3.4010	3.8739	3.4137	4.6919	5.3869	6.7862	2.4758		2.4871	4.3002	4.9598	4.7527	5.4948	5.6469	4.9304	7.4124	6.8534	7.3891
H12	3.4056	2.1577	1.0842	2.1577	3.4056	3.9015	5.4203	6.1417	7.6554	4.3005	2.4871		2.4871	4.3005	5.8926	5.8926	5.9846	5.9846	8.2698	8.0222	8.0222
H13	3.8739	3.4010	2.1565	1.0846	2.1529	3.4137	4.6919	5.3869	6.7862	4.9598	4.3002	2.4871		2.4758	5.4948	4.7527	4.9304	5.6469	7.4124	7.3891	6.8534
H14	3.3969	3.8752	3.4045	2.1538	1.0859	2.1547	2.7358	3.4408	4.6091	4.2951	4.9598	4.3005	2.4758		3.7075	2.4801	3.0132	4.0804	5.3259	5.2698	4.4889
H15	2.6843	4.0601	4.8281	4.5559	3.3868	2.1538	1.0983	2.1721	2.7862	2.4801	4.7527	5.8926	5.4948	3.7075		1.7683	3.0716	2.5137	3.7924	2.5961	3.1428
H16	3.3868	4.5559	4.8281	4.0601	2.6843	2.1538	1.0983	2.1721	2.7862	3.7075	5.4948	5.8926	4.7527	2.4801	1.7683		2.5137	3.0716	3.7924	3.1428	2.5961
H17	3.7544	4.7646	4.9918	4.2945	3.1376	2.7619	2.1691	1.0977	2.1764	4.0804	5.6469	5.9846	4.9304	3.0132	3.0716	2.5137		1.7624	2.5192	3.0902	2.5342
H18	3.1376	4.2945	4.9918	4.7646	3.7544	2.7619	2.1691	1.0977	2.1764	3.0132	4.9304	5.9846	5.6469	4.0804	2.5137	3.0716	1.7624		2.5192	2.5342	3.0902
H19	5.4721	6.7045	7.2470	6.7045	5.4721	4.7245	3.5194	2.1884	1.0960	5.3259	7.4124	8.2698	7.4124	5.3259	3.7924	3.7924	2.5192	2.5192		1.7750	1.7750
H20	4.8442	6.2133	6.9562	6.5492	5.2674	4.2316	2.8221	2.1866	1.0970	4.4889	6.8534	8.0222	7.3891	5.2698	2.5961	3.1428	3.0902	2.5342	1.7750		1.7743
H21	5.2674	6.5492	6.9562	6.2133	4.8442	4.2316	2.8221	2.1866	1.0970	5.2698	7.3891	8.0222	6.8534	4.4889	3.1428	2.5961	2.5342	3.0902	1.7750	1.7743

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	120.125	C1	C2	H11	119.806
C1	C6	C5	118.566	C1	C6	C7	120.699
C2	C1	C6	120.806	C2	C1	H10	119.789
C2	C3	C4	119.573	C2	C3	H12	120.213
C3	C2	H11	120.069	C3	C4	C5	120.125
C3	C4	H13	120.069	C4	C3	H12	120.213
C4	C5	C6	120.806	C4	C5	H14	119.789
C5	C4	H13	119.806	C5	C6	C7	120.699
C6	C1	H10	119.404	C6	C5	H14	119.404
C6	C7	C8	111.961	C6	C7	H15	109.688
C6	C7	H16	109.688	C7	C8	C9	112.183
C7	C8	H17	108.887	C7	C8	H18	108.887
C8	C7	H15	109.083	C8	C7	H16	109.083
C8	C9	H19	111.016	C8	C9	H20	110.811
C8	C9	H21	110.811	C9	C8	H17	109.966
C9	C8	H18	109.966	H15	C7	H16	107.217
H17	C8	H18	106.796	H19	C9	H20	108.074
H19	C9	H21	108.074	H20	C9	H21	107.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	C	-0.183
3	C	-0.189
4	C	-0.183
5	C	-0.190
6	C	0.034
7	C	-0.421
8	C	-0.362
9	C	-0.555
10	H	0.178
11	H	0.183
12	H	0.183
13	H	0.183
14	H	0.178
15	H	0.194
16	H	0.194
17	H	0.194
18	H	0.194
19	H	0.188
20	H	0.186
21	H	0.186

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

	x	y	z	Total
	-0.147	0.331	0.000	0.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.478	-0.125	0.000
y	-0.125	-51.597	0.000
z	0.000	0.000	-51.053

Traceless
	x	y	z
x	-8.153	-0.125	0.000
y	-0.125	3.668	0.000
z	0.000	0.000	4.485

Polar
3z²-r²	8.971
x²-y²	-7.881
xy	-0.125
xz	0.000
yz	0.000

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

	x	y	z
x	6.749	-0.996	0.000
y	-0.996	17.066	0.000
z	0.000	0.000	13.353

<r²> (average value of r²) Å²

<r²>	439.579
(<r²>)^1/2	20.966

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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