CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-350.063631
Energy at 298.15K	-350.076151
HF Energy	-350.063631
Nuclear repulsion energy	410.754274

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3079	21.00
2	A'	3196	3058	6.20
3	A'	3181	3043	10.67
4	A'	3131	2995	35.82
5	A'	3054	2922	62.35
6	A'	3050	2918	24.17
7	A'	3042	2910	7.22
8	A'	1677	1604	6.05
9	A'	1548	1481	12.61
10	A'	1533	1467	6.11
11	A'	1518	1453	0.22
12	A'	1509	1443	0.40
13	A'	1432	1370	1.63
14	A'	1397	1336	1.41
15	A'	1321	1264	1.81
16	A'	1238	1184	0.81
17	A'	1213	1161	0.13
18	A'	1122	1074	8.82
19	A'	1066	1019	2.49
20	A'	1060	1014	0.57
21	A'	1017	973	0.27
22	A'	994	951	0.04
23	A'	928	888	0.11
24	A'	907	867	2.26
25	A'	829	793	0.54
26	A'	764	731	30.45
27	A'	715	684	28.47
28	A'	596	570	4.08
29	A'	507	485	6.35
30	A'	310	296	0.04
31	A'	278	266	0.60
32	A'	103	99	0.26
33	A"	3205	3066	40.95
34	A"	3182	3044	6.39
35	A"	3126	2991	55.38
36	A"	3098	2964	14.57
37	A"	3077	2944	1.00
38	A"	1655	1584	1.02
39	A"	1523	1457	6.70
40	A"	1502	1437	6.45
41	A"	1381	1321	0.13
42	A"	1366	1307	0.47
43	A"	1332	1274	0.20
44	A"	1260	1205	0.27
45	A"	1191	1140	0.04
46	A"	1134	1085	4.58
47	A"	1080	1033	0.86
48	A"	967	925	0.01
49	A"	881	843	0.89
50	A"	858	821	0.03
51	A"	748	715	1.76
52	A"	633	606	0.03
53	A"	414	396	0.00
54	A"	342	327	0.05
55	A"	243	232	0.01
56	A"	88	85	0.01
57	A"	35	34	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40887.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39116.7 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 B3PW91/6-31G*

A	B	C
0.14597	0.02840	0.02541

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.746	1.202
C2	0.389	-2.141	1.205
C3	0.388	-2.844	0.000
C4	0.389	-2.141	-1.205
C5	0.389	-0.746	-1.202
C6	0.388	-0.028	0.000
C7	0.348	1.483	0.000
C8	-1.083	2.045	0.000
C9	-1.116	3.573	0.000
H10	0.394	-0.205	2.147
H11	0.394	-2.679	2.151
H12	0.392	-3.931	0.000
H13	0.394	-2.679	-2.151
H14	0.394	-0.205	-2.147
H15	0.882	1.866	0.880
H16	0.882	1.866	-0.880
H17	-1.618	1.660	-0.878
H18	-1.618	1.660	0.878
H19	-2.147	3.947	0.000
H20	-0.613	3.980	0.885
H21	-0.613	3.980	-0.885

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		1.3947	2.4178	2.7820	2.4040	1.4003	2.5329	3.3761	4.7287	1.0891	2.1531	3.4046	3.8699	3.3928	2.6773	3.3763	3.7606	3.1497	5.4676	4.8414	5.2626
C2	1.3947		1.3952	2.4102	2.7820	2.4326	3.8193	4.5973	6.0299	2.1525	1.0880	2.1584	3.3986	3.8711	4.0498	4.5435	4.7761	4.3103	6.7035	6.2105	6.5449
C3	2.4178	1.3952		1.3952	2.4178	2.8161	4.3272	5.1050	6.5905	3.4018	2.1570	1.0876	2.1570	3.4018	4.8164	4.8164	5.0079	5.0079	7.2483	6.9535	6.9535
C4	2.7820	2.4102	1.3952		1.3947	2.4326	3.8193	4.5973	6.0299	3.8711	3.3986	2.1584	1.0880	2.1525	4.5435	4.0498	4.3103	4.7761	6.7035	6.5449	6.2105
C5	2.4040	2.7820	2.4178	1.3947		1.4003	2.5329	3.3761	4.7287	3.3928	3.8699	3.4046	2.1531	1.0891	3.3763	2.6773	3.1497	3.7606	5.4676	5.2626	4.8414
C6	1.4003	2.4326	2.8161	2.4326	1.4003		1.5114	2.5412	3.9020	2.1548	3.4138	3.9037	3.4138	2.1548	2.1456	2.1456	2.7646	2.7646	4.7138	4.2245	4.2245
C7	2.5329	3.8193	4.3272	3.8193	2.5329	1.5114		1.5370	2.5515	2.7323	4.6851	5.4147	4.6851	2.7323	1.0983	1.0983	2.1604	2.1604	3.5059	2.8179	2.8179
C8	3.3761	4.5973	5.1050	4.5973	3.3761	2.5412	1.5370		1.5284	3.4432	5.3960	6.1552	5.3960	3.4432	2.1603	2.1603	1.0979	1.0979	2.1794	2.1795	2.1795
C9	4.7287	6.0299	6.5905	6.0299	4.7287	3.9020	2.5515	1.5284		4.6008	6.7814	7.6541	6.7814	4.6008	2.7716	2.7716	2.1636	2.1636	1.0959	1.0969	1.0969
H10	1.0891	2.1525	3.4018	3.8711	3.3928	2.1548	2.7323	3.4432	4.6008		2.4734	4.3005	4.9590	4.2950	2.4767	3.7006	4.0843	3.0233	5.3205	4.4862	5.2658
H11	2.1531	1.0880	2.1570	3.3986	3.8699	3.4138	4.6851	5.3960	6.7814	2.4734		2.4888	4.3013	4.9590	4.7440	5.4843	5.6607	4.9489	7.4147	6.8525	7.3872
H12	3.4046	2.1584	1.0876	2.1584	3.4046	3.9037	5.4147	6.1552	7.6541	4.3005	2.4888		2.4888	4.3005	5.8839	5.8839	6.0060	6.0060	8.2770	8.0239	8.0239
H13	3.8699	3.3986	2.1570	1.0880	2.1531	3.4138	4.6851	5.3960	6.7814	4.9590	4.3013	2.4888		2.4734	5.4843	4.7440	4.9489	5.6607	7.4147	7.3872	6.8525
H14	3.3928	3.8711	3.4018	2.1525	1.0891	2.1548	2.7323	3.4432	4.6008	4.2950	4.9590	4.3005	2.4734		3.7006	2.4767	3.0233	4.0843	5.3205	5.2658	4.4862
H15	2.6773	4.0498	4.8164	4.5435	3.3763	2.1456	1.0983	2.1603	2.7716	2.4767	4.7440	5.8839	5.4843	3.7006		1.7603	3.0633	2.5086	3.7785	2.5893	3.1338
H16	3.3763	4.5435	4.8164	4.0498	2.6773	2.1456	1.0983	2.1603	2.7716	3.7006	5.4843	5.8839	4.7440	2.4767	1.7603		2.5086	3.0633	3.7785	3.1338	2.5893
H17	3.7606	4.7761	5.0079	4.3103	3.1497	2.7646	2.1604	1.0979	2.1636	4.0843	5.6607	6.0060	4.9489	3.0233	3.0633	2.5086		1.7558	2.5060	3.0826	2.5287
H18	3.1497	4.3103	5.0079	4.7761	3.7606	2.7646	2.1604	1.0979	2.1636	3.0233	4.9489	6.0060	5.6607	4.0843	2.5086	3.0633	1.7558		2.5060	2.5287	3.0826
H19	5.4676	6.7035	7.2483	6.7035	5.4676	4.7138	3.5059	2.1794	1.0959	5.3205	7.4147	8.2770	7.4147	5.3205	3.7785	3.7785	2.5060	2.5060		1.7711	1.7711
H20	4.8414	6.2105	6.9535	6.5449	5.2626	4.2245	2.8179	2.1795	1.0969	4.4862	6.8525	8.0239	7.3872	5.2658	2.5893	3.1338	3.0826	2.5287	1.7711		1.7702
H21	5.2626	6.5449	6.9535	6.2105	4.8414	4.2245	2.8179	2.1795	1.0969	5.2658	7.3872	8.0239	6.8525	4.4862	3.1338	2.5893	2.5287	3.0826	1.7711	1.7702

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	120.132	C1	C2	H11	119.772
C1	C6	C5	118.275	C1	C6	C7	120.851
C2	C1	C6	120.990	C2	C1	H10	119.629
C2	C3	C4	119.481	C2	C3	H12	120.259
C3	C2	H11	120.095	C3	C4	C5	120.132
C3	C4	H13	120.095	C4	C3	H12	120.259
C4	C5	C6	120.990	C4	C5	H14	119.629
C5	C4	H13	119.772	C5	C6	C7	120.851
C6	C1	H10	119.381	C6	C5	H14	119.381
C6	C7	C8	112.941	C6	C7	H15	109.591
C6	C7	H16	109.591	C7	C8	C9	112.685
C7	C8	H17	109.019	C7	C8	H18	109.019
C8	C7	H15	108.993	C8	C7	H16	108.993
C8	C9	H19	111.224	C8	C9	H20	111.179
C8	C9	H21	111.179	C9	C8	H17	109.856
C9	C8	H18	109.856	H15	C7	H16	106.526
H17	C8	H18	106.191	H19	C9	H20	107.746
H19	C9	H21	107.746	H20	C9	H21	107.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	-0.162
3	C	-0.165
4	C	-0.162
5	C	-0.205
6	C	0.150
7	C	-0.393
8	C	-0.300
9	C	-0.509
10	H	0.154
11	H	0.160
12	H	0.159
13	H	0.160
14	H	0.154
15	H	0.166
16	H	0.166
17	H	0.166
18	H	0.166
19	H	0.170
20	H	0.165
21	H	0.165

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

	x	y	z	Total
	-0.123	0.311	0.000	0.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.995	-0.110	0.000
y	-0.110	-51.218	0.000
z	0.000	0.000	-50.536

Traceless
	x	y	z
x	-7.118	-0.110	0.000
y	-0.110	3.047	0.000
z	0.000	0.000	4.071

Polar
3z²-r²	8.142
x²-y²	-6.777
xy	-0.110
xz	0.000
yz	0.000

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

	x	y	z
x	7.767	-1.010	0.000
y	-1.010	18.000	0.000
z	0.000	0.000	14.062

<r²> (average value of r²) Å²

<r²>	439.028
(<r²>)^1/2	20.953

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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