CCCBDB calculation results Page

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

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-350.112045
Energy at 298.15K
HF Energy	-350.112045
Nuclear repulsion energy	413.376113

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3085	14.74
2	A'	3202	3064	3.97
3	A'	3186	3049	9.73
4	A'	3134	2999	33.87
5	A'	3062	2930	57.19
6	A'	3054	2922	27.64
7	A'	3050	2918	3.66
8	A'	1673	1601	8.01
9	A'	1541	1475	14.20
10	A'	1511	1446	9.55
11	A'	1497	1432	0.46
12	A'	1487	1422	0.42
13	A'	1411	1350	2.77
14	A'	1384	1324	1.15
15	A'	1312	1255	0.49
16	A'	1237	1184	0.52
17	A'	1208	1156	0.23
18	A'	1118	1070	7.68
19	A'	1065	1019	2.58
20	A'	1060	1015	1.65
21	A'	1022	978	0.22
22	A'	985	943	0.08
23	A'	930	890	0.24
24	A'	908	869	2.02
25	A'	830	794	0.75
26	A'	759	726	49.45
27	A'	696	666	24.27
28	A'	592	566	4.03
29	A'	501	480	8.56
30	A'	307	294	0.02
31	A'	273	261	0.74
32	A'	102	98	0.31
33	A"	3211	3072	29.13
34	A"	3187	3050	5.73
35	A"	3129	2994	55.74
36	A"	3105	2971	10.68
37	A"	3083	2950	0.52
38	A"	1654	1583	1.06
39	A"	1500	1436	2.53
40	A"	1496	1432	11.70
41	A"	1365	1306	0.16
42	A"	1363	1304	0.35
43	A"	1324	1267	0.36
44	A"	1249	1196	0.33
45	A"	1187	1135	0.01
46	A"	1128	1080	5.69
47	A"	1075	1029	1.42
48	A"	969	927	0.01
49	A"	875	838	0.73
50	A"	861	823	0.08
51	A"	742	710	1.21
52	A"	630	603	0.04
53	A"	408	390	0.00
54	A"	339	325	0.05
55	A"	239	229	0.01
56	A"	84	81	0.02
57	A"	10i	10i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40756.7 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 39000.1 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/TZVP

A	B	C
0.14773	0.02879	0.02576

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.739	1.193
C2	0.387	-2.124	1.196
C3	0.387	-2.822	0.000
C4	0.387	-2.124	-1.196
C5	0.387	-0.739	-1.193
C6	0.387	-0.027	0.000
C7	0.345	1.474	0.000
C8	-1.079	2.025	0.000
C9	-1.111	3.544	0.000
H10	0.393	-0.201	2.133
H11	0.392	-2.659	2.136
H12	0.391	-3.903	0.000
H13	0.392	-2.659	-2.136
H14	0.393	-0.201	-2.133
H15	0.874	1.853	0.876
H16	0.874	1.853	-0.876
H17	-1.609	1.642	-0.874
H18	-1.609	1.642	0.874
H19	-2.135	3.917	0.000
H20	-0.609	3.947	0.880
H21	-0.609	3.947	-0.880

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		1.3851	2.4008	2.7621	2.3867	1.3897	2.5145	3.3488	4.6918	1.0830	2.1394	3.3820	3.8438	3.3698	2.6559	3.3522	3.7317	3.1233	5.4276	4.8007	5.2200
C2	1.3851		1.3852	2.3927	2.7621	2.4145	3.7918	4.5604	5.9836	2.1393	1.0817	2.1442	3.3754	3.8451	4.0191	4.5108	4.7383	4.2744	6.6544	6.1601	6.4930
C3	2.4008	1.3852		1.3852	2.4008	2.7954	4.2963	5.0642	6.5401	3.3796	2.1425	1.0813	2.1425	3.3796	4.7811	4.7811	4.9673	4.9673	7.1951	6.8982	6.8982
C4	2.7621	2.3927	1.3852		1.3851	2.4145	3.7918	4.5604	5.9836	3.8451	3.3754	2.1442	1.0817	2.1393	4.5108	4.0191	4.2744	4.7383	6.6544	6.4930	6.1601
C5	2.3867	2.7621	2.4008	1.3851		1.3897	2.5145	3.3488	4.6918	3.3698	3.8438	3.3820	2.1394	1.0830	3.3522	2.6559	3.1233	3.7317	5.4276	5.2200	4.8007
C6	1.3897	2.4145	2.7954	2.4145	1.3897		1.5013	2.5218	3.8723	2.1403	3.3903	3.8766	3.3903	2.1403	2.1302	2.1302	2.7441	2.7441	4.6806	4.1899	4.1899
C7	2.5145	3.7918	4.2963	3.7918	2.5145	1.5013		1.5269	2.5309	2.7124	4.6529	5.3775	4.6529	2.7124	1.0916	1.0916	2.1467	2.1467	3.4807	2.7928	2.7928
C8	3.3488	4.5604	5.0642	4.5604	3.3488	2.5218	1.5269		1.5192	3.4165	5.3548	6.1080	5.3548	3.4165	2.1478	2.1478	1.0913	1.0913	2.1661	2.1651	2.1651
C9	4.6918	5.9836	6.5401	5.9836	4.6918	3.8723	2.5309	1.5192		4.5647	6.7310	7.5973	6.7310	4.5647	2.7514	2.7514	2.1515	2.1515	1.0892	1.0903	1.0903
H10	1.0830	2.1393	3.3796	3.8451	3.3698	2.1403	2.7124	3.4165	4.5647		2.4586	4.2731	4.9267	4.2663	2.4551	3.6750	4.0551	2.9983	5.2814	4.4471	5.2237
H11	2.1394	1.0817	2.1425	3.3754	3.8438	3.3903	4.6529	5.3548	6.7310	2.4586		2.4721	4.2726	4.9267	4.7093	5.4467	5.6183	4.9091	7.3616	6.7986	7.3309
H12	3.3820	2.1442	1.0813	2.1442	3.3820	3.8766	5.3775	6.1080	7.5973	4.2731	2.4721		2.4721	4.2731	5.8424	5.8424	5.9591	5.9591	8.2177	7.9623	7.9623
H13	3.8438	3.3754	2.1425	1.0817	2.1394	3.3903	4.6529	5.3548	6.7310	4.9267	4.2726	2.4721		2.4586	5.4467	4.7093	4.9091	5.6183	7.3616	7.3309	6.7986
H14	3.3698	3.8451	3.3796	2.1393	1.0830	2.1403	2.7124	3.4165	4.5647	4.2663	4.9267	4.2731	2.4586		3.6750	2.4551	2.9983	4.0551	5.2814	5.2237	4.4471
H15	2.6559	4.0191	4.7811	4.5108	3.3522	2.1302	1.0916	2.1478	2.7514	2.4551	4.7093	5.8424	5.4467	3.6750		1.7528	3.0451	2.4919	3.7525	2.5663	3.1099
H16	3.3522	4.5108	4.7811	4.0191	2.6559	2.1302	1.0916	2.1478	2.7514	3.6750	5.4467	5.8424	4.7093	2.4551	1.7528		2.4919	3.0451	3.7525	3.1099	2.5663
H17	3.7317	4.7383	4.9673	4.2744	3.1233	2.7441	2.1467	1.0913	2.1515	4.0551	5.6183	5.9591	4.9091	2.9983	3.0451	2.4919		1.7473	2.4929	3.0639	2.5123
H18	3.1233	4.2744	4.9673	4.7383	3.7317	2.7441	2.1467	1.0913	2.1515	2.9983	4.9091	5.9591	5.6183	4.0551	2.4919	3.0451	1.7473		2.4929	2.5123	3.0639
H19	5.4276	6.6544	7.1951	6.6544	5.4276	4.6806	3.4807	2.1661	1.0892	5.2814	7.3616	8.2177	7.3616	5.2814	3.7525	3.7525	2.4929	2.4929		1.7614	1.7614
H20	4.8007	6.1601	6.8982	6.4930	5.2200	4.1899	2.7928	2.1651	1.0903	4.4471	6.7986	7.9623	7.3309	5.2237	2.5663	3.1099	3.0639	2.5123	1.7614		1.7604
H21	5.2200	6.4930	6.8982	6.1601	4.8007	4.1899	2.7928	2.1651	1.0903	5.2237	7.3309	7.9623	6.7986	4.4471	3.1099	2.5663	2.5123	3.0639	1.7614	1.7604

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	120.141	C1	C2	H11	119.788
C1	C6	C5	118.347	C1	C6	C7	120.814
C2	C1	C6	120.951	C2	C1	H10	119.671
C2	C3	C4	119.469	C2	C3	H12	120.265
C3	C2	H11	120.071	C3	C4	C5	120.141
C3	C4	H13	120.071	C4	C3	H12	120.265
C4	C5	C6	120.951	C4	C5	H14	119.671
C5	C4	H13	119.788	C5	C6	C7	120.814
C6	C1	H10	119.378	C6	C5	H14	119.378
C6	C7	C8	112.764	C6	C7	H15	109.467
C6	C7	H16	109.467	C7	C8	C9	112.374
C7	C8	H17	109.021	C7	C8	H18	109.021
C8	C7	H15	109.081	C8	C7	H16	109.081
C8	C9	H19	111.215	C8	C9	H20	111.072
C8	C9	H21	111.072	C9	C8	H17	109.933
C9	C8	H18	109.933	H15	C7	H16	106.804
H17	C8	H18	106.372	H19	C9	H20	107.827
H19	C9	H21	107.827	H20	C9	H21	107.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.172
2	C	-0.088
3	C	-0.143
4	C	-0.088
5	C	-0.172
6	C	0.151
7	C	-0.376
8	C	-0.201
9	C	-0.356
10	H	0.118
11	H	0.114
12	H	0.117
13	H	0.114
14	H	0.118
15	H	0.137
16	H	0.137
17	H	0.119
18	H	0.119
19	H	0.128
20	H	0.113
21	H	0.113

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

	x	y	z	Total
	-0.152	0.359	0.000	0.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.216	-0.155	0.000
y	-0.155	-52.404	0.000
z	0.000	0.000	-51.442

Traceless
	x	y	z
x	-7.293	-0.155	0.000
y	-0.155	2.925	0.000
z	0.000	0.000	4.368

Polar
3z²-r²	8.735
x²-y²	-6.812
xy	-0.155
xz	0.000
yz	0.000

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

	x	y	z
x	10.305	-1.093	0.000
y	-1.093	19.323	0.000
z	0.000	0.000	15.159

<r²> (average value of r²) Å²

<r²>	434.354
(<r²>)^1/2	20.841

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

using model chemistry: B1B95/TZVP

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/TZVP

States and conformations

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