CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-350.179986
Energy at 298.15K	-350.192572
HF Energy	-350.179986
Nuclear repulsion energy	412.212161

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3074	15.62
2	A'	3175	3053	4.96
3	A'	3159	3038	9.30
4	A'	3104	2985	33.24
5	A'	3035	2919	60.50
6	A'	3028	2912	23.67
7	A'	3023	2907	3.03
8	A'	1659	1595	7.76
9	A'	1533	1474	14.48
10	A'	1503	1445	7.96
11	A'	1488	1430	0.20
12	A'	1478	1421	0.38
13	A'	1403	1349	2.00
14	A'	1374	1321	1.55
15	A'	1306	1256	0.59
16	A'	1229	1182	0.70
17	A'	1201	1155	0.18
18	A'	1111	1069	7.32
19	A'	1058	1017	3.88
20	A'	1052	1011	0.22
21	A'	1021	982	0.10
22	A'	1008	969	0.04
23	A'	935	899	0.48
24	A'	901	867	1.71
25	A'	828	796	0.87
26	A'	767	738	26.62
27	A'	719	692	40.74
28	A'	596	573	4.81
29	A'	508	488	8.41
30	A'	308	296	0.03
31	A'	276	265	0.55
32	A'	103	99	0.30
33	A"	3183	3061	31.87
34	A"	3161	3040	5.05
35	A"	3099	2980	53.83
36	A"	3075	2957	10.19
37	A"	3053	2935	0.34
38	A"	1638	1575	1.07
39	A"	1492	1434	2.35
40	A"	1487	1430	10.97
41	A"	1360	1308	0.03
42	A"	1358	1306	0.45
43	A"	1317	1266	0.32
44	A"	1244	1196	0.24
45	A"	1178	1133	0.02
46	A"	1122	1079	5.06
47	A"	1068	1027	1.20
48	A"	988	950	0.01
49	A"	873	839	0.61
50	A"	859	826	0.09
51	A"	740	712	1.75
52	A"	633	608	0.03
53	A"	414	398	0.00
54	A"	340	327	0.09
55	A"	238	229	0.01
56	A"	86	83	0.02
57	A"	35	34	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40562.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 39004.4 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 B3PW91/cc-pVTZ

A	B	C
0.14733	0.02857	0.02556

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.744	1.196
C2	0.386	-2.133	1.199
C3	0.385	-2.833	0.000
C4	0.386	-2.133	-1.199
C5	0.386	-0.744	-1.196
C6	0.384	-0.029	0.000
C7	0.347	1.476	0.000
C8	-1.078	2.039	0.000
C9	-1.107	3.563	0.000
H10	0.393	-0.207	2.138
H11	0.391	-2.669	2.141
H12	0.389	-3.916	0.000
H13	0.391	-2.669	-2.141
H14	0.393	-0.207	-2.138
H15	0.879	1.854	0.877
H16	0.879	1.854	-0.877
H17	-1.612	1.658	-0.875
H18	-1.612	1.658	0.875
H19	-2.131	3.939	0.000
H20	-0.604	3.967	0.882
H21	-0.604	3.967	-0.882

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		1.3884	2.4068	2.7688	2.3926	1.3937	2.5224	3.3653	4.7131	1.0849	2.1441	3.3898	3.8525	3.3778	2.6638	3.3606	3.7489	3.1415	5.4503	4.8243	5.2433
C2	1.3884		1.3886	2.3985	2.7688	2.4214	3.8031	4.5816	6.0091	2.1430	1.0837	2.1490	3.3830	3.8537	4.0299	4.5220	4.7608	4.2977	6.6818	6.1875	6.5203
C3	2.4068	1.3886		1.3886	2.4068	2.8035	4.3089	5.0873	6.5675	3.3867	2.1472	1.0832	2.1472	3.3867	4.7935	4.7935	4.9922	4.9922	7.2245	6.9274	6.9274
C4	2.7688	2.3985	1.3886		1.3884	2.4214	3.8031	4.5816	6.0091	3.8537	3.3830	2.1490	1.0837	2.1430	4.5220	4.0299	4.2977	4.7608	6.6818	6.5203	6.1875
C5	2.3926	2.7688	2.4068	1.3884		1.3937	2.5224	3.3653	4.7131	3.3778	3.8525	3.3898	2.1441	1.0849	3.3606	2.6638	3.1415	3.7489	5.4503	5.2433	4.8243
C6	1.3937	2.4214	2.8035	2.4214	1.3937		1.5058	2.5337	3.8896	2.1458	3.3989	3.8867	3.3989	2.1458	2.1355	2.1355	2.7568	2.7568	4.6989	4.2098	4.2098
C7	2.5224	3.8031	4.3089	3.8031	2.5224	1.5058		1.5323	2.5433	2.7214	4.6656	5.3922	4.6656	2.7214	1.0938	1.0938	2.1531	2.1531	3.4940	2.8079	2.8079
C8	3.3653	4.5816	5.0873	4.5816	3.3653	2.5337	1.5323		1.5238	3.4324	5.3773	6.1335	5.3773	3.4324	2.1534	2.1534	1.0934	1.0934	2.1721	2.1719	2.1719
C9	4.7131	6.0091	6.5675	6.0091	4.7131	3.8896	2.5433	1.5238		4.5860	6.7579	7.6271	6.7579	4.5860	2.7635	2.7635	2.1563	2.1563	1.0915	1.0925	1.0925
H10	1.0849	2.1430	3.3867	3.8537	3.3778	2.1458	2.7214	3.4324	4.5860		2.4626	4.2817	4.9373	4.2768	2.4642	3.6846	4.0713	3.0158	5.3040	4.4709	5.2469
H11	2.1441	1.0837	2.1472	3.3830	3.8525	3.3989	4.6656	5.3773	6.7579	2.4626		2.4775	4.2818	4.9373	4.7214	5.4594	5.6421	4.9340	7.3905	6.8273	7.3595
H12	3.3898	2.1490	1.0832	2.1490	3.3898	3.8867	5.3922	6.1335	7.6271	4.2817	2.4775		2.4775	4.2817	5.8567	5.8567	5.9866	5.9866	8.2496	7.9938	7.9938
H13	3.8525	3.3830	2.1472	1.0837	2.1441	3.3989	4.6656	5.3773	6.7579	4.9373	4.2818	2.4775		2.4626	5.4594	4.7214	4.9340	5.6421	7.3905	7.3595	6.8273
H14	3.3778	3.8537	3.3867	2.1430	1.0849	2.1458	2.7214	3.4324	4.5860	4.2768	4.9373	4.2817	2.4626		3.6846	2.4642	3.0158	4.0713	5.3040	5.2469	4.4709
H15	2.6638	4.0299	4.7935	4.5220	3.3606	2.1355	1.0938	2.1534	2.7635	2.4642	4.7214	5.8567	5.4594	3.6846		1.7545	3.0524	2.4996	3.7663	2.5816	3.1238
H16	3.3606	4.5220	4.7935	4.0299	2.6638	2.1355	1.0938	2.1534	2.7635	3.6846	5.4594	5.8567	4.7214	2.4642	1.7545		2.4996	3.0524	3.7663	3.1238	2.5816
H17	3.7489	4.7608	4.9922	4.2977	3.1415	2.7568	2.1531	1.0934	2.1563	4.0713	5.6421	5.9866	4.9340	3.0158	3.0524	2.4996		1.7491	2.4976	3.0712	2.5195
H18	3.1415	4.2977	4.9922	4.7608	3.7489	2.7568	2.1531	1.0934	2.1563	3.0158	4.9340	5.9866	5.6421	4.0713	2.4996	3.0524	1.7491		2.4976	2.5195	3.0712
H19	5.4503	6.6818	7.2245	6.6818	5.4503	4.6989	3.4940	2.1721	1.0915	5.3040	7.3905	8.2496	7.3905	5.3040	3.7663	3.7663	2.4976	2.4976		1.7642	1.7642
H20	4.8243	6.1875	6.9274	6.5203	5.2433	4.2098	2.8079	2.1719	1.0925	4.4709	6.8273	7.9938	7.3595	5.2469	2.5816	3.1238	3.0712	2.5195	1.7642		1.7633
H21	5.2433	6.5203	6.9274	6.1875	4.8243	4.2098	2.8079	2.1719	1.0925	5.2469	7.3595	7.9938	6.8273	4.4709	3.1238	2.5816	2.5195	3.0712	1.7642	1.7633

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	120.147	C1	C2	H11	119.789
C1	C6	C5	118.262	C1	C6	C7	120.860
C2	C1	C6	120.992	C2	C1	H10	119.597
C2	C3	C4	119.459	C2	C3	H12	120.270
C3	C2	H11	120.063	C3	C4	C5	120.147
C3	C4	H13	120.063	C4	C3	H12	120.270
C4	C5	C6	120.992	C4	C5	H14	119.597
C5	C4	H13	119.789	C5	C6	C7	120.860
C6	C1	H10	119.409	C6	C5	H14	119.409
C6	C7	C8	113.022	C6	C7	H15	109.451
C6	C7	H16	109.451	C7	C8	C9	112.652
C7	C8	H17	109.023	C7	C8	H18	109.023
C8	C7	H15	109.032	C8	C7	H16	109.032
C8	C9	H19	111.236	C8	C9	H20	111.154
C8	C9	H21	111.154	C9	C8	H17	109.855
C9	C8	H18	109.855	H15	C7	H16	106.652
H17	C8	H18	106.221	H19	C9	H20	107.759
H19	C9	H21	107.759	H20	C9	H21	107.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.107
3	C	-0.120
4	C	-0.107
5	C	-0.137
6	C	0.069
7	C	-0.176
8	C	-0.137
9	C	-0.283
10	H	0.099
11	H	0.104
12	H	0.106
13	H	0.104
14	H	0.099
15	H	0.087
16	H	0.087
17	H	0.091
18	H	0.091
19	H	0.095
20	H	0.086
21	H	0.086

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

	x	y	z	Total
	-0.144	0.379	0.000	0.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.798	-0.111	0.000
y	-0.111	-52.394	0.000
z	0.000	0.000	-51.413

Traceless
	x	y	z
x	-6.894	-0.111	0.000
y	-0.111	2.711	0.000
z	0.000	0.000	4.183

Polar
3z²-r²	8.365
x²-y²	-6.403
xy	-0.111
xz	0.000
yz	0.000

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

	x	y	z
x	10.078	-1.156	0.000
y	-1.156	19.867	0.000
z	0.000	0.000	15.276

<r²> (average value of r²) Å²

<r²>	437.123
(<r²>)^1/2	20.907

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

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

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