CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-350.322869
Energy at 298.15K	-350.335495
HF Energy	-350.322869
Nuclear repulsion energy	411.479521

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3084	15.57
2	A'	3166	3063	4.65
3	A'	3151	3049	10.04
4	A'	3084	2984	36.36
5	A'	3023	2925	73.32
6	A'	3019	2921	14.67
7	A'	3012	2914	2.21
8	A'	1644	1590	8.65
9	A'	1531	1481	11.74
10	A'	1511	1462	7.16
11	A'	1496	1447	0.19
12	A'	1487	1439	0.36
13	A'	1413	1367	1.23
14	A'	1378	1333	1.61
15	A'	1316	1273	1.05
16	A'	1226	1186	0.96
17	A'	1203	1164	0.16
18	A'	1110	1074	6.21
19	A'	1053	1019	4.20
20	A'	1036	1003	0.35
21	A'	1022	989	0.01
22	A'	1014	981	0.02
23	A'	938	908	0.66
24	A'	896	866	1.03
25	A'	827	800	1.21
26	A'	767	742	28.78
27	A'	720	697	41.23
28	A'	600	581	4.45
29	A'	510	493	8.66
30	A'	310	300	0.03
31	A'	279	270	0.53
32	A'	103	100	0.31
33	A"	3175	3071	31.88
34	A"	3152	3050	5.72
35	A"	3080	2980	59.46
36	A"	3057	2958	9.77
37	A"	3035	2936	0.23
38	A"	1623	1570	0.85
39	A"	1499	1451	5.60
40	A"	1487	1439	5.65
41	A"	1367	1322	0.36
42	A"	1341	1297	0.16
43	A"	1321	1278	0.28
44	A"	1250	1209	0.27
45	A"	1181	1142	0.03
46	A"	1125	1088	3.91
47	A"	1070	1035	1.64
48	A"	995	963	0.00
49	A"	879	851	0.55
50	A"	863	835	0.06
51	A"	745	721	1.30
52	A"	638	617	0.01
53	A"	418	404	0.00
54	A"	346	334	0.11
55	A"	238	231	0.01
56	A"	87	84	0.02
57	A"	39	38	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40519.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39202.5 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14703	0.02841	0.02543

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.748	1.198
C2	0.387	-2.139	1.201
C3	0.386	-2.840	0.000
C4	0.387	-2.139	-1.201
C5	0.387	-0.748	-1.198
C6	0.386	-0.031	0.000
C7	0.347	1.478	0.000
C8	-1.081	2.048	0.000
C9	-1.111	3.576	0.000
H10	0.394	-0.212	2.139
H11	0.393	-2.675	2.141
H12	0.390	-3.922	0.000
H13	0.393	-2.675	-2.141
H14	0.394	-0.212	-2.139
H15	0.879	1.856	0.876
H16	0.879	1.856	-0.876
H17	-1.616	1.668	-0.874
H18	-1.616	1.668	0.874
H19	-2.135	3.952	0.000
H20	-0.608	3.980	0.881
H21	-0.608	3.980	-0.881

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		1.3907	2.4106	2.7730	2.3960	1.3961	2.5289	3.3778	4.7306	1.0834	2.1450	3.3922	3.8552	3.3801	2.6699	3.3656	3.7606	3.1551	5.4670	4.8425	5.2604
C2	1.3907		1.3908	2.4022	2.7730	2.4258	3.8119	4.5965	6.0289	2.1432	1.0822	2.1497	3.3851	3.8563	4.0384	4.5297	4.7758	4.3140	6.7009	6.2079	6.5399
C3	2.4106	1.3908		1.3908	2.4106	2.8088	4.3188	5.1034	6.5885	3.3887	2.1478	1.0817	2.1478	3.3887	4.8027	4.8027	5.0092	5.0092	7.2449	6.9485	6.9485
C4	2.7730	2.4022	1.3908		1.3907	2.4258	3.8119	4.5965	6.0289	3.8563	3.3851	2.1497	1.0822	2.1432	4.5297	4.0384	4.3140	4.7758	6.7009	6.5399	6.2079
C5	2.3960	2.7730	2.4106	1.3907		1.3961	2.5289	3.3778	4.7306	3.3801	3.8552	3.3922	2.1450	1.0834	3.3656	2.6699	3.1551	3.7606	5.4670	5.2604	4.8425
C6	1.3961	2.4258	2.8088	2.4258	1.3961		1.5104	2.5447	3.9055	2.1469	3.4019	3.8905	3.4019	2.1469	2.1387	2.1387	2.7673	2.7673	4.7138	4.2258	4.2258
C7	2.5289	3.8119	4.3188	3.8119	2.5289	1.5104		1.5373	2.5541	2.7270	4.6729	5.4005	4.6729	2.7270	1.0928	1.0928	2.1566	2.1566	3.5035	2.8190	2.8190
C8	3.3778	4.5965	5.1034	4.5965	3.3778	2.5447	1.5373		1.5286	3.4438	5.3906	6.1482	5.3906	3.4438	2.1562	2.1562	1.0926	1.0926	2.1761	2.1759	2.1759
C9	4.7306	6.0289	6.5885	6.0289	4.7306	3.9055	2.5541	1.5286		4.6032	6.7761	7.6465	6.7761	4.6032	2.7723	2.7723	2.1589	2.1589	1.0907	1.0917	1.0917
H10	1.0834	2.1432	3.3887	3.8563	3.3801	2.1469	2.7270	3.4438	4.6032		2.4626	4.2824	4.9385	4.2786	2.4716	3.6887	4.0806	3.0288	5.3206	4.4903	5.2632
H11	2.1450	1.0822	2.1478	3.3851	3.8552	3.4019	4.6729	5.3906	6.7761	2.4626		2.4781	4.2828	4.9385	4.7293	5.4655	5.6552	4.9493	7.4084	6.8467	7.3772
H12	3.3922	2.1497	1.0817	2.1497	3.3922	3.8905	5.4005	6.1482	7.6465	4.2824	2.4781		2.4781	4.2824	5.8646	5.8646	6.0024	6.0024	8.2686	8.0134	8.0134
H13	3.8552	3.3851	2.1478	1.0822	2.1450	3.4019	4.6729	5.3906	6.7761	4.9385	4.2828	2.4781		2.4626	5.4655	4.7293	4.9493	5.6552	7.4084	7.3772	6.8467
H14	3.3801	3.8563	3.3887	2.1432	1.0834	2.1469	2.7270	3.4438	4.6032	4.2786	4.9385	4.2824	2.4626		3.6887	2.4716	3.0288	4.0806	5.3206	5.2632	4.4903
H15	2.6699	4.0384	4.8027	4.5297	3.3656	2.1387	1.0928	2.1562	2.7723	2.4716	4.7293	5.8646	5.4655	3.6887		1.7524	3.0537	2.5024	3.7741	2.5932	3.1325
H16	3.3656	4.5297	4.8027	4.0384	2.6699	2.1387	1.0928	2.1562	2.7723	3.6887	5.4655	5.8646	4.7293	2.4716	1.7524		2.5024	3.0537	3.7741	3.1325	2.5932
H17	3.7606	4.7758	5.0092	4.3140	3.1551	2.7673	2.1566	1.0926	2.1589	4.0806	5.6552	6.0024	4.9493	3.0288	3.0537	2.5024		1.7477	2.5002	3.0729	2.5226
H18	3.1551	4.3140	5.0092	4.7758	3.7606	2.7673	2.1566	1.0926	2.1589	3.0288	4.9493	6.0024	5.6552	4.0806	2.5024	3.0537	1.7477		2.5002	2.5226	3.0729
H19	5.4670	6.7009	7.2449	6.7009	5.4670	4.7138	3.5035	2.1761	1.0907	5.3206	7.4084	8.2686	7.4084	5.3206	3.7741	3.7741	2.5002	2.5002		1.7625	1.7625
H20	4.8425	6.2079	6.9485	6.5399	5.2604	4.2258	2.8190	2.1759	1.0917	4.4903	6.8467	8.0134	7.3772	5.2632	2.5932	3.1325	3.0729	2.5226	1.7625		1.7620
H21	5.2604	6.5399	6.9485	6.2079	4.8425	4.2258	2.8190	2.1759	1.0917	5.2632	7.3772	8.0134	6.8467	4.4903	3.1325	2.5932	2.5226	3.0729	1.7625	1.7620

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	120.146	C1	C2	H11	119.798
C1	C6	C5	118.206	C1	C6	C7	120.887
C2	C1	C6	121.025	C2	C1	H10	119.537
C2	C3	C4	119.451	C2	C3	H12	120.274
C3	C2	H11	120.055	C3	C4	C5	120.146
C3	C4	H13	120.055	C4	C3	H12	120.274
C4	C5	C6	121.025	C4	C5	H14	119.537
C5	C4	H13	119.798	C5	C6	C7	120.887
C6	C1	H10	119.436	C6	C5	H14	119.436
C6	C7	C8	113.227	C6	C7	H15	109.438
C6	C7	H16	109.438	C7	C8	C9	112.829
C7	C8	H17	109.005	C7	C8	H18	109.005
C8	C7	H15	108.959	C8	C7	H16	108.959
C8	C9	H19	111.262	C8	C9	H20	111.182
C8	C9	H21	111.182	C9	C8	H17	109.782
C9	C8	H18	109.782	H15	C7	H16	106.604
H17	C8	H18	106.218	H19	C9	H20	107.718
H19	C9	H21	107.718	H20	C9	H21	107.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.882
2	C	-0.541
3	C	-0.190
4	C	-0.541
5	C	-0.882
6	C	1.438
7	C	-0.127
8	C	-0.172
9	C	-0.824
10	H	0.305
11	H	0.340
12	H	0.432
13	H	0.340
14	H	0.305
15	H	0.072
16	H	0.072
17	H	0.161
18	H	0.161
19	H	0.158
20	H	0.187
21	H	0.187

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

	x	y	z	Total
	-0.149	0.411	0.000	0.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.650	-0.104	0.000
y	-0.104	-53.695	0.000
z	0.000	0.000	-52.570

Traceless
	x	y	z
x	-6.518	-0.104	0.000
y	-0.104	2.416	0.000
z	0.000	0.000	4.102

Polar
3z²-r²	8.204
x²-y²	-5.956
xy	-0.104
xz	0.000
yz	0.000

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

	x	y	z
x	11.600	-1.155	0.000
y	-1.155	20.783	0.000
z	0.000	0.000	16.079

<r²> (average value of r²) Å²

<r²>	439.790
(<r²>)^1/2	20.971

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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