CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-350.229515
Energy at 298.15K	-350.242079
HF Energy	-350.229515
Nuclear repulsion energy	409.538914

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3101	15.67
2	A'	3175	3081	5.33
3	A'	3160	3066	10.05
4	A'	3099	3007	37.61
5	A'	3032	2943	57.26
6	A'	3025	2935	34.72
7	A'	3020	2931	3.51
8	A'	1647	1598	9.04
9	A'	1515	1470	11.57
10	A'	1486	1442	6.39
11	A'	1470	1426	0.12
12	A'	1465	1421	0.61
13	A'	1390	1349	1.74
14	A'	1365	1325	1.36
15	A'	1298	1260	1.21
16	A'	1220	1184	0.82
17	A'	1194	1158	0.18
18	A'	1104	1071	5.79
19	A'	1049	1018	3.94
20	A'	1044	1013	0.58
21	A'	1009	979	0.08
22	A'	996	966	0.01
23	A'	919	892	0.24
24	A'	894	868	1.46
25	A'	823	798	0.82
26	A'	758	735	25.01
27	A'	710	689	46.00
28	A'	595	578	4.87
29	A'	509	494	9.35
30	A'	310	301	0.02
31	A'	278	270	0.53
32	A'	104	101	0.31
33	A"	3183	3089	33.06
34	A"	3161	3068	5.62
35	A"	3094	3002	64.69
36	A"	3072	2981	7.67
37	A"	3052	2961	0.78
38	A"	1624	1576	0.72
39	A"	1474	1430	1.71
40	A"	1469	1426	9.60
41	A"	1353	1313	0.12
42	A"	1343	1304	0.28
43	A"	1306	1268	0.39
44	A"	1236	1200	0.29
45	A"	1170	1136	0.03
46	A"	1116	1083	4.46
47	A"	1064	1033	1.59
48	A"	976	947	0.01
49	A"	868	842	0.56
50	A"	845	820	0.03
51	A"	735	713	1.12
52	A"	631	612	0.01
53	A"	414	401	0.00
54	A"	346	336	0.12
55	A"	236	229	0.01
56	A"	85	82	0.02
57	A"	40	39	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40374.2 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 39179.2 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/aug-cc-pVDZ

A	B	C
0.14528	0.02822	0.02525

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.748	1.206
C2	0.390	-2.148	1.209
C3	0.389	-2.854	0.000
C4	0.390	-2.148	-1.209
C5	0.390	-0.748	-1.206
C6	0.387	-0.027	0.000
C7	0.347	1.487	0.000
C8	-1.086	2.054	0.000
C9	-1.117	3.586	0.000
H10	0.395	-0.208	2.155
H11	0.395	-2.688	2.157
H12	0.393	-3.945	0.000
H13	0.395	-2.688	-2.157
H14	0.395	-0.208	-2.155
H15	0.882	1.868	0.883
H16	0.882	1.868	-0.883
H17	-1.623	1.670	-0.880
H18	-1.623	1.670	0.880
H19	-2.149	3.962	0.000
H20	-0.611	3.992	0.888
H21	-0.611	3.992	-0.888

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		1.3996	2.4261	2.7907	2.4110	1.4047	2.5403	3.3885	4.7442	1.0921	2.1607	3.4160	3.8820	3.4033	2.6820	3.3842	3.7747	3.1627	5.4853	4.8555	5.2782
C2	1.3996		1.3998	2.4176	2.7907	2.4410	3.8312	4.6143	6.0503	2.1582	1.0913	2.1655	3.4089	3.8827	4.0594	4.5552	4.7948	4.3281	6.7261	6.2295	6.5652
C3	2.4261	1.3998		1.3998	2.4261	2.8265	4.3412	5.1242	6.6133	3.4120	2.1633	1.0909	2.1633	3.4120	4.8291	4.8291	5.0284	5.0284	7.2732	6.9755	6.9755
C4	2.7907	2.4176	1.3998		1.3996	2.4410	3.8312	4.6143	6.0503	3.8827	3.4089	2.1655	1.0913	2.1582	4.5552	4.0594	4.3281	4.7948	6.7261	6.5652	6.2295
C5	2.4110	2.7907	2.4261	1.3996		1.4047	2.5403	3.3885	4.7442	3.4033	3.8820	3.4160	2.1607	1.0921	3.3842	2.6820	3.1627	3.7747	5.4853	5.2782	4.8555
C6	1.4047	2.4410	2.8265	2.4410	1.4047		1.5151	2.5495	3.9135	2.1621	3.4254	3.9173	3.4254	2.1621	2.1491	2.1491	2.7739	2.7739	4.7274	4.2358	4.2358
C7	2.5403	3.8312	4.3412	3.8312	2.5403	1.5151		1.5410	2.5587	2.7420	4.7000	5.4321	4.7000	2.7420	1.1007	1.1007	2.1655	2.1655	3.5153	2.8253	2.8253
C8	3.3885	4.6143	5.1242	4.6143	3.3885	2.5495	1.5410		1.5325	3.4570	5.4159	6.1778	5.4159	3.4570	2.1652	2.1652	1.1003	1.1003	2.1848	2.1848	2.1848
C9	4.7442	6.0503	6.6133	6.0503	4.7442	3.9135	2.5587	1.5325		4.6175	6.8046	7.6803	6.8046	4.6175	2.7795	2.7795	2.1686	2.1686	1.0989	1.1000	1.1000
H10	1.0921	2.1582	3.4120	3.8827	3.4033	2.1621	2.7420	3.4570	4.6175		2.4803	4.3133	4.9741	4.3091	2.4827	3.7117	4.1000	3.0367	5.3392	4.5010	5.2833
H11	2.1607	1.0913	2.1633	3.4089	3.8820	3.4254	4.7000	5.4159	6.8046	2.4803		2.4962	4.3140	4.9741	4.7562	5.4994	5.6824	4.9692	7.4401	6.8741	7.4105
H12	3.4160	2.1655	1.0909	2.1655	3.4160	3.9173	5.4321	6.1778	7.6803	4.3133	2.4962		2.4962	4.3133	5.8999	5.8999	6.0298	6.0298	8.3054	8.0493	8.0493
H13	3.8820	3.4089	2.1633	1.0913	2.1607	3.4254	4.7000	5.4159	6.8046	4.9741	4.3140	2.4962		2.4803	5.4994	4.7562	4.9692	5.6824	7.4401	7.4105	6.8741
H14	3.4033	3.8827	3.4120	2.1582	1.0921	2.1621	2.7420	3.4570	4.6175	4.3091	4.9741	4.3133	2.4803		3.7117	2.4827	3.0367	4.1000	5.3392	5.2833	4.5010
H15	2.6820	4.0594	4.8291	4.5552	3.3842	2.1491	1.1007	2.1652	2.7795	2.4827	4.7562	5.8999	5.4994	3.7117		1.7667	3.0700	2.5127	3.7886	2.5963	3.1431
H16	3.3842	4.5552	4.8291	4.0594	2.6820	2.1491	1.1007	2.1652	2.7795	3.7117	5.4994	5.8999	4.7562	2.4827	1.7667		2.5127	3.0700	3.7886	3.1431	2.5963
H17	3.7747	4.7948	5.0284	4.3281	3.1627	2.7739	2.1655	1.1003	2.1686	4.1000	5.6824	6.0298	4.9692	3.0367	3.0700	2.5127		1.7609	2.5115	3.0898	2.5335
H18	3.1627	4.3281	5.0284	4.7948	3.7747	2.7739	2.1655	1.1003	2.1686	3.0367	4.9692	6.0298	5.6824	4.1000	2.5127	3.0700	1.7609		2.5115	2.5335	3.0898
H19	5.4853	6.7261	7.2732	6.7261	5.4853	4.7274	3.5153	2.1848	1.0989	5.3392	7.4401	8.3054	7.4401	5.3392	3.7886	3.7886	2.5115	2.5115		1.7766	1.7766
H20	4.8555	6.2295	6.9755	6.5652	5.2782	4.2358	2.8253	2.1848	1.1000	4.5010	6.8741	8.0493	7.4105	5.2833	2.5963	3.1431	3.0898	2.5335	1.7766		1.7764
H21	5.2782	6.5652	6.9755	6.2295	4.8555	4.2358	2.8253	2.1848	1.1000	5.2833	7.4105	8.0493	6.8741	4.5010	3.1431	2.5963	2.5335	3.0898	1.7766	1.7764

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	120.144	C1	C2	H11	119.811
C1	C6	C5	118.228	C1	C6	C7	120.877
C2	C1	C6	121.020	C2	C1	H10	119.520
C2	C3	C4	119.443	C2	C3	H12	120.278
C3	C2	H11	120.044	C3	C4	C5	120.144
C3	C4	H13	120.044	C4	C3	H12	120.278
C4	C5	C6	121.020	C4	C5	H14	119.520
C5	C4	H13	119.811	C5	C6	C7	120.877
C6	C1	H10	119.459	C6	C5	H14	119.459
C6	C7	C8	113.069	C6	C7	H15	109.464
C6	C7	H16	109.464	C7	C8	C9	112.712
C7	C8	H17	108.996	C7	C8	H18	108.996
C8	C7	H15	108.949	C8	C7	H16	108.949
C8	C9	H19	111.178	C8	C9	H20	111.116
C8	C9	H21	111.116	C9	C8	H17	109.816
C9	C8	H18	109.816	H15	C7	H16	106.746
H17	C8	H18	106.295	H19	C9	H20	107.789
H19	C9	H21	107.789	H20	C9	H21	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.720
2	C	0.352
3	C	0.706
4	C	0.352
5	C	0.720
6	C	1.884
7	C	0.695
8	C	1.035
9	C	0.812
10	H	-1.015
11	H	-0.771
12	H	-0.755
13	H	-0.771
14	H	-1.015
15	H	-0.573
16	H	-0.573
17	H	-0.499
18	H	-0.499
19	H	-0.284
20	H	-0.258
21	H	-0.258

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

	x	y	z	Total
	-0.152	0.407	0.000	0.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.950	-0.097	0.000
y	-0.097	-53.920	0.000
z	0.000	0.000	-52.711

Traceless
	x	y	z
x	-6.635	-0.097	0.000
y	-0.097	2.411	0.000
z	0.000	0.000	4.224

Polar
3z²-r²	8.448
x²-y²	-6.030
xy	-0.097
xz	0.000
yz	0.000

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

	x	y	z
x	11.725	-1.175	0.000
y	-1.175	21.076	0.000
z	0.000	0.000	16.322

<r²> (average value of r²) Å²

<r²>	442.998
(<r²>)^1/2	21.048

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

using model chemistry: B3LYP/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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