CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-350.028782
Energy at 298.15K
HF Energy	-350.028782
Nuclear repulsion energy	411.960798

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3095	17.09
2	A'	3213	3074	4.07
3	A'	3197	3058	10.98
4	A'	3146	3009	34.14
5	A'	3066	2933	56.49
6	A'	3060	2927	36.54
7	A'	3054	2922	6.34
8	A'	1681	1608	8.28
9	A'	1541	1474	12.24
10	A'	1511	1446	8.70
11	A'	1498	1433	0.36
12	A'	1489	1424	0.45
13	A'	1413	1352	3.05
14	A'	1384	1324	1.01
15	A'	1309	1252	0.81
16	A'	1236	1183	0.73
17	A'	1207	1154	0.21
18	A'	1118	1069	7.96
19	A'	1068	1021	1.42
20	A'	1061	1015	2.89
21	A'	1015	971	0.27
22	A'	1007	963	0.02
23	A'	933	893	0.30
24	A'	909	869	2.15
25	A'	829	793	0.98
26	A'	763	730	38.93
27	A'	714	683	40.03
28	A'	591	565	5.18
29	A'	505	483	9.44
30	A'	308	294	0.02
31	A'	274	262	0.78
32	A'	102	98	0.33
33	A"	3222	3082	33.52
34	A"	3198	3059	7.07
35	A"	3140	3003	53.87
36	A"	3114	2979	14.73
37	A"	3093	2958	0.84
38	A"	1661	1589	0.82
39	A"	1502	1437	5.63
40	A"	1496	1431	8.36
41	A"	1383	1323	0.10
42	A"	1358	1299	0.45
43	A"	1320	1262	0.47
44	A"	1246	1192	0.37
45	A"	1183	1132	0.01
46	A"	1127	1078	5.82
47	A"	1075	1028	1.40
48	A"	987	944	0.01
49	A"	874	836	0.79
50	A"	861	824	0.07
51	A"	742	710	1.24
52	A"	625	598	0.02
53	A"	412	394	0.00
54	A"	342	327	0.05
55	A"	241	230	0.01
56	A"	86	82	0.03
57	A"	4i	4i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40858.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 39085.3 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 B1B95/6-31+G**

A	B	C
0.14664	0.02860	0.02558

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.741	1.199
C2	0.389	-2.132	1.202
C3	0.389	-2.834	0.000
C4	0.389	-2.132	-1.202
C5	0.389	-0.741	-1.199
C6	0.388	-0.025	0.000
C7	0.345	1.480	0.000
C8	-1.082	2.033	0.000
C9	-1.117	3.556	0.000
H10	0.394	-0.201	2.141
H11	0.394	-2.669	2.145
H12	0.393	-3.918	0.000
H13	0.394	-2.669	-2.145
H14	0.394	-0.201	-2.141
H15	0.876	1.861	0.878
H16	0.876	1.861	-0.878
H17	-1.614	1.649	-0.876
H18	-1.614	1.649	0.876
H19	-2.144	3.928	0.000
H20	-0.615	3.961	0.882
H21	-0.615	3.961	-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		1.3915	2.4119	2.7746	2.3972	1.3961	2.5239	3.3610	4.7081	1.0860	2.1475	3.3958	3.8593	3.3831	2.6662	3.3646	3.7447	3.1342	5.4451	4.8184	5.2390
C2	1.3915		1.3916	2.4037	2.7746	2.4259	3.8071	4.5783	6.0056	2.1473	1.0847	2.1525	3.3891	3.8606	4.0358	4.5289	4.7562	4.2908	6.6773	6.1839	6.5179
C3	2.4119	1.3916		1.3916	2.4119	2.8088	4.3139	5.0845	6.5646	3.3933	2.1509	1.0843	2.1509	3.3933	4.8010	4.8010	4.9867	4.9867	7.2205	6.9252	6.9252
C4	2.7746	2.4037	1.3916		1.3915	2.4259	3.8071	4.5783	6.0056	3.8606	3.3891	2.1525	1.0847	2.1473	4.5289	4.0358	4.2908	4.7562	6.6773	6.5179	6.1839
C5	2.3972	2.7746	2.4119	1.3915		1.3961	2.5239	3.3610	4.7081	3.3831	3.8593	3.3958	2.1475	1.0860	3.3646	2.6662	3.1342	3.7447	5.4451	5.2390	4.8184
C6	1.3961	2.4259	2.8088	2.4259	1.3961		1.5055	2.5295	3.8843	2.1485	3.4042	3.8931	3.4042	2.1485	2.1369	2.1369	2.7523	2.7523	4.6944	4.2041	4.2041
C7	2.5239	3.8071	4.3139	3.8071	2.5239	1.5055		1.5308	2.5391	2.7228	4.6704	5.3981	4.6704	2.7228	1.0948	1.0948	2.1523	2.1523	3.4911	2.8031	2.8031
C8	3.3610	4.5783	5.0845	4.5783	3.3610	2.5295	1.5308		1.5230	3.4290	5.3747	6.1313	5.3747	3.4290	2.1530	2.1530	1.0945	1.0945	2.1719	2.1712	2.1712
C9	4.7081	6.0056	6.5646	6.0056	4.7081	3.8843	2.5391	1.5230		4.5809	6.7548	7.6248	6.7548	4.5809	2.7597	2.7597	2.1569	2.1569	1.0922	1.0933	1.0933
H10	1.0860	2.1473	3.3933	3.8606	3.3831	2.1485	2.7228	3.4290	4.5809		2.4674	4.2893	4.9453	4.2824	2.4658	3.6883	4.0689	3.0090	5.2988	4.4643	5.2429
H11	2.1475	1.0847	2.1509	3.3891	3.8593	3.4042	4.6704	5.3747	6.7548	2.4674		2.4818	4.2891	4.9453	4.7280	5.4671	5.6384	4.9273	7.3862	6.8240	7.3578
H12	3.3958	2.1525	1.0843	2.1525	3.3958	3.8931	5.3981	6.1313	7.6248	4.2893	2.4818		2.4818	4.2893	5.8653	5.8653	5.9814	5.9814	8.2458	7.9923	7.9923
H13	3.8593	3.3891	2.1509	1.0847	2.1475	3.4042	4.6704	5.3747	6.7548	4.9453	4.2891	2.4818		2.4674	5.4671	4.7280	4.9273	5.6384	7.3862	7.3578	6.8240
H14	3.3831	3.8606	3.3933	2.1473	1.0860	2.1485	2.7228	3.4290	4.5809	4.2824	4.9453	4.2893	2.4674		3.6883	2.4658	3.0090	4.0689	5.2988	5.2429	4.4643
H15	2.6662	4.0358	4.8010	4.5289	3.3646	2.1369	1.0948	2.1530	2.7597	2.4658	4.7280	5.8653	5.4671	3.6883		1.7569	3.0530	2.4986	3.7634	2.5755	3.1199
H16	3.3646	4.5289	4.8010	4.0358	2.6662	2.1369	1.0948	2.1530	2.7597	3.6883	5.4671	5.8653	4.7280	2.4658	1.7569		2.4986	3.0530	3.7634	3.1199	2.5755
H17	3.7447	4.7562	4.9867	4.2908	3.1342	2.7523	2.1523	1.0945	2.1569	4.0689	5.6384	5.9814	4.9273	3.0090	3.0530	2.4986		1.7518	2.4989	3.0723	2.5193
H18	3.1342	4.2908	4.9867	4.7562	3.7447	2.7523	2.1523	1.0945	2.1569	3.0090	4.9273	5.9814	5.6384	4.0689	2.4986	3.0530	1.7518		2.4989	2.5193	3.0723
H19	5.4451	6.6773	7.2205	6.6773	5.4451	4.6944	3.4911	2.1719	1.0922	5.2988	7.3862	8.2458	7.3862	5.2988	3.7634	3.7634	2.4989	2.4989		1.7657	1.7657
H20	4.8184	6.1839	6.9252	6.5179	5.2390	4.2041	2.8031	2.1712	1.0933	4.4643	6.8240	7.9923	7.3578	5.2429	2.5755	3.1199	3.0723	2.5193	1.7657		1.7650
H21	5.2390	6.5179	6.9252	6.1839	4.8184	4.2041	2.8031	2.1712	1.0933	5.2429	7.3578	7.9923	6.8240	4.4643	3.1199	2.5755	2.5193	3.0723	1.7657	1.7650

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	119.777
C1	C6	C5	118.308	C1	C6	C7	120.833
C2	C1	C6	120.978	C2	C1	H10	119.649
C2	C3	C4	119.458	C2	C3	H12	120.271
C3	C2	H11	120.083	C3	C4	C5	120.139
C3	C4	H13	120.083	C4	C3	H12	120.271
C4	C5	C6	120.978	C4	C5	H14	119.649
C5	C4	H13	119.777	C5	C6	C7	120.833
C6	C1	H10	119.372	C6	C5	H14	119.372
C6	C7	C8	112.835	C6	C7	H15	109.514
C6	C7	H16	109.514	C7	C8	C9	112.503
C7	C8	H17	109.007	C7	C8	H18	109.007
C8	C7	H15	109.039	C8	C7	H16	109.039
C8	C9	H19	111.232	C8	C9	H20	111.112
C8	C9	H21	111.112	C9	C8	H17	109.904
C9	C8	H18	109.904	H15	C7	H16	106.713
H17	C8	H18	106.319	H19	C9	H20	107.789
H19	C9	H21	107.789	H20	C9	H21	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.206
3	C	-0.100
4	C	-0.206
5	C	-0.187
6	C	0.407
7	C	-0.506
8	C	-0.199
9	C	-0.616
10	H	0.136
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.136
15	H	0.151
16	H	0.151
17	H	0.159
18	H	0.159
19	H	0.160
20	H	0.156
21	H	0.156

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

	x	y	z	Total
	-0.163	0.386	0.000	0.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.540	-0.174	0.000
y	-0.174	-52.525	0.000
z	0.000	0.000	-51.633

Traceless
	x	y	z
x	-7.461	-0.174	0.000
y	-0.174	3.062	0.000
z	0.000	0.000	4.399

Polar
3z²-r²	8.798
x²-y²	-7.015
xy	-0.174
xz	0.000
yz	0.000

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

	x	y	z
x	10.622	-1.041	0.000
y	-1.041	19.571	0.000
z	0.000	0.000	15.351

<r²> (average value of r²) Å²

<r²>	437.192
(<r²>)^1/2	20.909

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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