CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-349.801253
Energy at 298.15K	-349.813836
HF Energy	-349.801253
Nuclear repulsion energy	411.061573

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3098	13.45
2	A'	3199	3077	4.02
3	A'	3184	3061	9.33
4	A'	3134	3014	31.67
5	A'	3055	2938	50.83
6	A'	3046	2929	34.04
7	A'	3043	2926	4.17
8	A'	1676	1612	9.41
9	A'	1528	1469	13.65
10	A'	1481	1424	8.15
11	A'	1465	1409	0.12
12	A'	1460	1404	0.46
13	A'	1388	1335	2.89
14	A'	1369	1316	0.97
15	A'	1296	1247	0.51
16	A'	1231	1184	0.55
17	A'	1194	1148	0.16
18	A'	1114	1072	6.70
19	A'	1073	1032	0.34
20	A'	1059	1018	4.02
21	A'	1013	974	0.22
22	A'	996	958	0.01
23	A'	925	889	0.13
24	A'	907	872	2.37
25	A'	830	798	0.60
26	A'	763	734	27.04
27	A'	712	684	45.96
28	A'	594	571	5.26
29	A'	508	489	9.47
30	A'	312	300	0.03
31	A'	277	266	0.55
32	A'	104	100	0.33
33	A"	3208	3085	27.36
34	A"	3185	3063	5.19
35	A"	3128	3007	52.89
36	A"	3105	2985	10.06
37	A"	3082	2964	0.50
38	A"	1654	1590	0.71
39	A"	1480	1423	2.72
40	A"	1469	1412	10.21
41	A"	1386	1333	0.17
42	A"	1339	1288	0.30
43	A"	1306	1256	0.38
44	A"	1235	1187	0.26
45	A"	1169	1124	0.00
46	A"	1119	1076	5.75
47	A"	1067	1026	1.21
48	A"	980	943	0.01
49	A"	866	832	0.62
50	A"	851	819	0.06
51	A"	735	706	1.50
52	A"	628	604	0.02
53	A"	412	396	0.00
54	A"	345	332	0.11
55	A"	239	230	0.01
56	A"	87	84	0.02
57	A"	37	36	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40632.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 39072.4 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.14576	0.02853	0.02552

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.740	1.202
C2	0.389	-2.135	1.205
C3	0.389	-2.839	0.000
C4	0.389	-2.135	-1.205
C5	0.389	-0.740	-1.202
C6	0.389	-0.022	0.000
C7	0.346	1.484	0.000
C8	-1.082	2.035	0.000
C9	-1.119	3.558	0.000
H10	0.394	-0.198	2.151
H11	0.394	-2.676	2.154
H12	0.392	-3.930	0.000
H13	0.394	-2.676	-2.154
H14	0.394	-0.198	-2.151
H15	0.879	1.866	0.884
H16	0.879	1.866	-0.884
H17	-1.616	1.647	-0.881
H18	-1.616	1.647	0.881
H19	-2.153	3.929	0.000
H20	-0.614	3.966	0.888
H21	-0.614	3.966	-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		1.3953	2.4186	2.7825	2.4042	1.4000	2.5280	3.3630	4.7109	1.0926	2.1570	3.4089	3.8741	3.3964	2.6705	3.3737	3.7491	3.1338	5.4507	4.8216	5.2457
C2	1.3953		1.3955	2.4106	2.7825	2.4325	3.8145	4.5834	6.0117	2.1556	1.0916	2.1618	3.4022	3.8751	4.0438	4.5403	4.7621	4.2931	6.6854	6.1910	6.5276
C3	2.4186	1.3955		1.3955	2.4186	2.8164	4.3225	5.0907	6.5720	3.4057	2.1599	1.0912	2.1599	3.4057	4.8120	4.8120	4.9915	4.9915	7.2296	6.9349	6.9349
C4	2.7825	2.4106	1.3955		1.3953	2.4325	3.8145	4.5834	6.0117	3.8751	3.4022	2.1618	1.0916	2.1556	4.5403	4.0438	4.2931	4.7621	6.6854	6.5276	6.1910
C5	2.4042	2.7825	2.4186	1.3953		1.4000	2.5280	3.3630	4.7109	3.3964	3.8741	3.4089	2.1570	1.0926	3.3737	2.6705	3.1338	3.7491	5.4507	5.2457	4.8216
C6	1.4000	2.4325	2.8164	2.4325	1.4000		1.5065	2.5289	3.8847	2.1580	3.4174	3.9075	3.4174	2.1580	2.1419	2.1419	2.7530	2.7530	4.6983	4.2068	4.2068
C7	2.5280	3.8145	4.3225	3.8145	2.5280	1.5065		1.5314	2.5397	2.7307	4.6840	5.4136	4.6840	2.7307	1.1007	1.1007	2.1569	2.1569	3.4967	2.8057	2.8057
C8	3.3630	4.5834	5.0907	4.5834	3.3630	2.5289	1.5314		1.5237	3.4340	5.3858	6.1443	5.3858	3.4340	2.1582	2.1582	1.1003	1.1003	2.1760	2.1761	2.1761
C9	4.7109	6.0117	6.5720	6.0117	4.7109	3.8847	2.5397	1.5237		4.5853	6.7666	7.6389	6.7666	4.5853	2.7636	2.7636	2.1621	2.1621	1.0984	1.0996	1.0996
H10	1.0926	2.1556	3.4057	3.8751	3.3964	2.1580	2.7307	3.4340	4.5853		2.4776	4.3072	4.9666	4.3017	2.4698	3.7021	4.0787	3.0096	5.3056	4.4664	5.2525
H11	2.1570	1.0916	2.1599	3.4022	3.8741	3.4174	4.6840	5.3858	6.7666	2.4776		2.4923	4.3074	4.9666	4.7406	5.4853	5.6510	4.9341	7.3995	6.8356	7.3740
H12	3.4089	2.1618	1.0912	2.1618	3.4089	3.9075	5.4136	6.1443	7.6389	4.3072	2.4923		2.4923	4.3072	5.8829	5.8829	5.9925	5.9925	8.2611	8.0087	8.0087
H13	3.8741	3.4022	2.1599	1.0916	2.1570	3.4174	4.6840	5.3858	6.7666	4.9666	4.3074	2.4923		2.4776	5.4853	4.7406	4.9341	5.6510	7.3995	7.3740	6.8356
H14	3.3964	3.8751	3.4057	2.1556	1.0926	2.1580	2.7307	3.4340	4.5853	4.3017	4.9666	4.3072	2.4776		3.7021	2.4698	3.0096	4.0787	5.3056	5.2525	4.4664
H15	2.6705	4.0438	4.8120	4.5403	3.3737	2.1419	1.1007	2.1582	2.7636	2.4698	4.7406	5.8829	5.4853	3.7021		1.7680	3.0638	2.5045	3.7725	2.5768	3.1273
H16	3.3737	4.5403	4.8120	4.0438	2.6705	2.1419	1.1007	2.1582	2.7636	3.7021	5.4853	5.8829	4.7406	2.4698	1.7680		2.5045	3.0638	3.7725	3.1273	2.5768
H17	3.7491	4.7621	4.9915	4.2931	3.1338	2.7530	2.1569	1.1003	2.1621	4.0787	5.6510	5.9925	4.9341	3.0096	3.0638	2.5045		1.7616	2.5047	3.0833	2.5255
H18	3.1338	4.2931	4.9915	4.7621	3.7491	2.7530	2.1569	1.1003	2.1621	3.0096	4.9341	5.9925	5.6510	4.0787	2.5045	3.0638	1.7616		2.5047	2.5255	3.0833
H19	5.4507	6.6854	7.2296	6.6854	5.4507	4.6983	3.4967	2.1760	1.0984	5.3056	7.3995	8.2611	7.3995	5.3056	3.7725	3.7725	2.5047	2.5047		1.7765	1.7765
H20	4.8216	6.1910	6.9349	6.5276	5.2457	4.2068	2.8057	2.1761	1.0996	4.4664	6.8356	8.0087	7.3740	5.2525	2.5768	3.1273	3.0833	2.5255	1.7765		1.7760
H21	5.2457	6.5276	6.9349	6.1910	4.8216	4.2068	2.8057	2.1761	1.0996	5.2525	7.3740	8.0087	6.8356	4.4664	3.1273	2.5768	2.5255	3.0833	1.7765	1.7760

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	120.139	C1	C2	H11	119.806
C1	C6	C5	118.328	C1	C6	C7	120.824
C2	C1	C6	120.967	C2	C1	H10	119.599
C2	C3	C4	119.461	C2	C3	H12	120.269
C3	C2	H11	120.054	C3	C4	C5	120.139
C3	C4	H13	120.054	C4	C3	H12	120.269
C4	C5	C6	120.967	C4	C5	H14	119.599
C5	C4	H13	119.806	C5	C6	C7	120.824
C6	C1	H10	119.433	C6	C5	H14	119.433
C6	C7	C8	112.699	C6	C7	H15	109.490
C6	C7	H16	109.490	C7	C8	C9	112.472
C7	C8	H17	108.990	C7	C8	H18	108.990
C8	C7	H15	109.066	C8	C7	H16	109.066
C8	C9	H19	111.137	C8	C9	H20	111.069
C8	C9	H21	111.069	C9	C8	H17	109.920
C9	C8	H18	109.920	H15	C7	H16	106.859
H17	C8	H18	106.356	H19	C9	H20	107.845
H19	C9	H21	107.845	H20	C9	H21	107.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.482
2	C	0.191
3	C	0.511
4	C	0.191
5	C	0.482
6	C	1.986
7	C	0.347
8	C	0.621
9	C	0.421
10	H	-0.840
11	H	-0.605
12	H	-0.589
13	H	-0.605
14	H	-0.840
15	H	-0.378
16	H	-0.378
17	H	-0.313
18	H	-0.313
19	H	-0.141
20	H	-0.114
21	H	-0.114

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

	x	y	z	Total
	-0.164	0.414	0.000	0.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.600	-0.131	0.000
y	-0.131	-52.912	0.000
z	0.000	0.000	-51.819

Traceless
	x	y	z
x	-7.234	-0.131	0.000
y	-0.131	2.797	0.000
z	0.000	0.000	4.437

Polar
3z²-r²	8.874
x²-y²	-6.688
xy	-0.131
xz	0.000
yz	0.000

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

	x	y	z
x	11.574	-1.160	0.000
y	-1.160	20.729	0.000
z	0.000	0.000	16.071

<r²> (average value of r²) Å²

<r²>	438.521
(<r²>)^1/2	20.941

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

using model chemistry: PBE1PBE/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: PBE1PBE/aug-cc-pVDZ

States and conformations

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