CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-350.003462
Energy at 298.15K
HF Energy	-350.003462
Nuclear repulsion energy	412.195721

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3093	20.24
2	A'	3217	3072	4.75
3	A'	3201	3056	11.02
4	A'	3155	3012	33.79
5	A'	3075	2936	59.35
6	A'	3071	2932	22.31
7	A'	3062	2923	9.14
8	A'	1692	1616	6.04
9	A'	1555	1485	12.13
10	A'	1538	1468	5.82
11	A'	1523	1454	0.21
12	A'	1512	1444	0.40
13	A'	1435	1370	1.58
14	A'	1402	1339	1.34
15	A'	1323	1263	1.87
16	A'	1245	1189	1.00
17	A'	1216	1161	0.14
18	A'	1128	1077	8.40
19	A'	1074	1026	0.94
20	A'	1068	1019	1.59
21	A'	1018	972	0.42
22	A'	1003	958	0.03
23	A'	934	892	0.11
24	A'	914	872	2.28
25	A'	832	794	0.60
26	A'	768	733	30.09
27	A'	718	685	26.13
28	A'	592	565	4.12
29	A'	507	484	6.05
30	A'	308	294	0.05
31	A'	275	263	0.62
32	A'	103	98	0.24
33	A"	3226	3080	37.68
34	A"	3202	3057	7.09
35	A"	3149	3006	51.72
36	A"	3121	2979	15.90
37	A"	3099	2959	1.24
38	A"	1673	1597	0.96
39	A"	1527	1458	6.53
40	A"	1510	1442	6.63
41	A"	1387	1324	0.10
42	A"	1369	1307	0.52
43	A"	1334	1274	0.23
44	A"	1262	1205	0.33
45	A"	1193	1139	0.03
46	A"	1137	1086	4.64
47	A"	1084	1035	0.75
48	A"	976	931	0.01
49	A"	881	842	0.88
50	A"	865	825	0.04
51	A"	748	714	1.48
52	A"	628	599	0.02
53	A"	414	395	0.00
54	A"	341	325	0.03
55	A"	243	232	0.01
56	A"	88	84	0.01
57	A"	7i	7i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41072.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39216.4 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 B1B95/6-31G**

A	B	C
0.14671	0.02865	0.02563

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.740	1.198
C2	0.389	-2.130	1.201
C3	0.388	-2.831	0.000
C4	0.389	-2.130	-1.201
C5	0.389	-0.740	-1.198
C6	0.389	-0.025	0.000
C7	0.346	1.480	0.000
C8	-1.081	2.031	0.000
C9	-1.117	3.553	0.000
H10	0.393	-0.200	2.140
H11	0.393	-2.667	2.144
H12	0.392	-3.916	0.000
H13	0.393	-2.667	-2.144
H14	0.393	-0.200	-2.140
H15	0.877	1.862	0.879
H16	0.877	1.862	-0.879
H17	-1.612	1.645	-0.876
H18	-1.612	1.645	0.876
H19	-2.145	3.924	0.000
H20	-0.615	3.958	0.883
H21	-0.615	3.958	-0.883

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		1.3900	2.4094	2.7723	2.3955	1.3949	2.5227	3.3575	4.7044	1.0865	2.1466	3.3938	3.8575	3.3816	2.6671	3.3650	3.7407	3.1298	5.4415	4.8149	5.2357
C2	1.3900		1.3903	2.4018	2.7723	2.4234	3.8046	4.5734	6.0005	2.1468	1.0852	2.1517	3.3877	3.8588	4.0352	4.5281	4.7507	4.2848	6.6721	6.1790	6.5131
C3	2.4094	1.3903		1.3903	2.4094	2.8055	4.3107	5.0788	6.5587	3.3916	2.1503	1.0848	2.1503	3.3916	4.7996	4.7996	4.9801	4.9801	7.2144	6.9195	6.9195
C4	2.7723	2.4018	1.3903		1.3900	2.4234	3.8046	4.5734	6.0005	3.8588	3.3877	2.1517	1.0852	2.1468	4.5281	4.0352	4.2848	4.7507	6.6721	6.5131	6.1790
C5	2.3955	2.7723	2.4094	1.3900		1.3949	2.5227	3.3575	4.7044	3.3816	3.8575	3.3938	2.1466	1.0865	3.3650	2.6671	3.1298	3.7407	5.4415	5.2357	4.8149
C6	1.3949	2.4234	2.8055	2.4234	1.3949		1.5055	2.5275	3.8821	2.1475	3.4023	3.8903	3.4023	2.1475	2.1386	2.1386	2.7498	2.7498	4.6923	4.2020	4.2020
C7	2.5227	3.8046	4.3107	3.8046	2.5227	1.5055		1.5303	2.5377	2.7211	4.6683	5.3955	4.6683	2.7211	1.0954	1.0954	2.1522	2.1522	3.4904	2.8014	2.8014
C8	3.3575	4.5734	5.0788	4.5734	3.3575	2.5275	1.5303		1.5225	3.4251	5.3702	6.1262	5.3702	3.4251	2.1527	2.1527	1.0950	1.0950	2.1718	2.1710	2.1710
C9	4.7044	6.0005	6.5587	6.0005	4.7044	3.8821	2.5377	1.5225		4.5766	6.7501	7.6194	6.7501	4.5766	2.7578	2.7578	2.1572	2.1572	1.0929	1.0939	1.0939
H10	1.0865	2.1468	3.3916	3.8588	3.3816	2.1475	2.7211	3.4251	4.5766		2.4670	4.2881	4.9440	4.2808	2.4655	3.6880	4.0652	3.0040	5.2946	4.4597	5.2391
H11	2.1466	1.0852	2.1503	3.3877	3.8575	3.4023	4.6683	5.3702	6.7501	2.4670		2.4812	4.2882	4.9440	4.7276	5.4668	5.6334	4.9215	7.3812	6.8193	7.3535
H12	3.3938	2.1517	1.0848	2.1517	3.3938	3.8903	5.3955	6.1262	7.6194	4.2881	2.4812		2.4812	4.2881	5.8645	5.8645	5.9752	5.9752	8.2401	7.9871	7.9871
H13	3.8575	3.3877	2.1503	1.0852	2.1466	3.4023	4.6683	5.3702	6.7501	4.9440	4.2882	2.4812		2.4670	5.4668	4.7276	4.9215	5.6334	7.3812	7.3535	6.8193
H14	3.3816	3.8588	3.3916	2.1468	1.0865	2.1475	2.7211	3.4251	4.5766	4.2808	4.9440	4.2881	2.4670		3.6880	2.4655	3.0040	4.0652	5.2946	5.2391	4.4597
H15	2.6671	4.0352	4.7996	4.5281	3.3650	2.1386	1.0954	2.1527	2.7578	2.4655	4.7276	5.8645	5.4668	3.6880		1.7574	3.0534	2.4988	3.7623	2.5725	3.1179
H16	3.3650	4.5281	4.7996	4.0352	2.6671	2.1386	1.0954	2.1527	2.7578	3.6880	5.4668	5.8645	4.7276	2.4655	1.7574		2.4988	3.0534	3.7623	3.1179	2.5725
H17	3.7407	4.7507	4.9801	4.2848	3.1298	2.7498	2.1522	1.0950	2.1572	4.0652	5.6334	5.9752	4.9215	3.0040	3.0534	2.4988		1.7524	2.4994	3.0730	2.5197
H18	3.1298	4.2848	4.9801	4.7507	3.7407	2.7498	2.1522	1.0950	2.1572	3.0040	4.9215	5.9752	5.6334	4.0652	2.4988	3.0534	1.7524		2.4994	2.5197	3.0730
H19	5.4415	6.6721	7.2144	6.6721	5.4415	4.6923	3.4904	2.1718	1.0929	5.2946	7.3812	8.2401	7.3812	5.2946	3.7623	3.7623	2.4994	2.4994		1.7672	1.7672
H20	4.8149	6.1790	6.9195	6.5131	5.2357	4.2020	2.8014	2.1710	1.0939	4.4597	6.8193	7.9871	7.3535	5.2391	2.5725	3.1179	3.0730	2.5197	1.7672		1.7659
H21	5.2357	6.5131	6.9195	6.1790	4.8149	4.2020	2.8014	2.1710	1.0939	5.2391	7.3535	7.9871	6.8193	4.4597	3.1179	2.5725	2.5197	3.0730	1.7672	1.7659

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	120.129	C1	C2	H11	119.772
C1	C6	C5	118.336	C1	C6	C7	120.818
C2	C1	C6	120.962	C2	C1	H10	119.690
C2	C3	C4	119.482	C2	C3	H12	120.259
C3	C2	H11	120.098	C3	C4	C5	120.129
C3	C4	H13	120.098	C4	C3	H12	120.259
C4	C5	C6	120.962	C4	C5	H14	119.690
C5	C4	H13	119.772	C5	C6	C7	120.818
C6	C1	H10	119.348	C6	C5	H14	119.348
C6	C7	C8	112.719	C6	C7	H15	109.613
C6	C7	H16	109.613	C7	C8	C9	112.461
C7	C8	H17	109.005	C7	C8	H18	109.005
C8	C7	H15	109.019	C8	C7	H16	109.019
C8	C9	H19	111.217	C8	C9	H20	111.093
C8	C9	H21	111.093	C9	C8	H17	109.937
C9	C8	H18	109.937	H15	C7	H16	106.674
H17	C8	H18	106.299	H19	C9	H20	107.821
H19	C9	H21	107.821	H20	C9	H21	107.631

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.192
2	C	-0.158
3	C	-0.159
4	C	-0.158
5	C	-0.192
6	C	0.125
7	C	-0.375
8	C	-0.292
9	C	-0.489
10	H	0.148
11	H	0.155
12	H	0.154
13	H	0.155
14	H	0.148
15	H	0.161
16	H	0.161
17	H	0.161
18	H	0.161
19	H	0.165
20	H	0.160
21	H	0.160

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

	x	y	z	Total
	-0.125	0.298	0.000	0.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.932	-0.120	0.000
y	-0.120	-51.272	0.000
z	0.000	0.000	-50.602

Traceless
	x	y	z
x	-6.995	-0.120	0.000
y	-0.120	2.995	0.000
z	0.000	0.000	4.000

Polar
3z²-r²	8.000
x²-y²	-6.660
xy	-0.120
xz	0.000
yz	0.000

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

	x	y	z
x	7.724	-1.004	0.000
y	-1.004	17.823	0.000
z	0.000	0.000	13.951

<r²> (average value of r²) Å²

<r²>	435.761
(<r²>)^1/2	20.875

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

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

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: B1B95/6-31G**

States and conformations

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