CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-349.959054
Energy at 298.15K	-349.971352
HF Energy	-349.959054
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3085	30.52
2	A'	3124	3063	9.96
3	A'	3109	3048	14.11
4	A'	3061	3001	45.88
5	A'	2986	2927	87.46
6	A'	2982	2923	21.19
7	A'	2973	2915	7.14
8	A'	1627	1595	6.13
9	A'	1514	1484	9.37
10	A'	1511	1481	4.07
11	A'	1496	1466	0.01
12	A'	1485	1456	0.26
13	A'	1407	1379	0.46
14	A'	1369	1343	2.23
15	A'	1300	1275	3.62
16	A'	1211	1187	1.75
17	A'	1191	1168	0.12
18	A'	1097	1075	8.56
19	A'	1040	1019	2.66
20	A'	1029	1009	0.18
21	A'	1000	980	0.14
22	A'	954	935	0.04
23	A'	898	880	0.01
24	A'	877	860	1.83
25	A'	811	795	0.17
26	A'	740	725	24.17
27	A'	693	679	26.94
28	A'	586	575	3.61
29	A'	496	487	6.03
30	A'	307	301	0.04
31	A'	273	268	0.54
32	A'	96	94	0.25
33	A"	3133	3072	60.50
34	A"	3110	3049	9.23
35	A"	3056	2996	71.32
36	A"	3028	2968	16.18
37	A"	3007	2948	0.79
38	A"	1606	1574	0.79
39	A"	1500	1470	5.50
40	A"	1469	1441	4.68
41	A"	1361	1335	0.19
42	A"	1342	1316	0.51
43	A"	1312	1286	0.17
44	A"	1240	1216	0.30
45	A"	1171	1148	0.06
46	A"	1114	1092	3.36
47	A"	1060	1039	0.94
48	A"	925	907	0.01
49	A"	870	853	0.81
50	A"	828	811	0.01
51	A"	739	725	1.40
52	A"	625	613	0.02
53	A"	401	393	0.00
54	A"	341	334	0.05
55	A"	236	231	0.01
56	A"	80	79	0.01
57	A"	21	20	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39980.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 39196.8 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 B97D3/6-31G*

A	B	C
0.14362	0.02833	0.02535

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.405	-0.738	1.208
C2	0.405	-2.139	1.211
C3	0.404	-2.844	0.000
C4	0.405	-2.139	-1.211
C5	0.405	-0.738	-1.208
C6	0.406	-0.018	0.000
C7	0.348	1.495	0.000
C8	-1.102	2.026	0.000
C9	-1.171	3.558	0.000
H10	0.407	-0.192	2.154
H11	0.409	-2.679	2.159
H12	0.408	-3.935	0.000
H13	0.409	-2.679	-2.159
H14	0.407	-0.192	-2.154
H15	0.874	1.890	0.884
H16	0.874	1.890	-0.884
H17	-1.628	1.624	-0.881
H18	-1.628	1.624	0.881
H19	-2.212	3.912	0.000
H20	-0.672	3.977	0.888
H21	-0.672	3.977	-0.888

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		1.4005	2.4277	2.7948	2.4153	1.4062	2.5391	3.3719	4.7327	1.0925	2.1617	3.4175	3.8862	3.4057	2.6897	3.3918	3.7511	3.1329	5.4709	4.8466	5.2707
C2	1.4005		1.4015	2.4220	2.7948	2.4423	3.8302	4.5915	6.0334	2.1627	1.0914	2.1666	3.4132	3.8874	4.0694	4.5653	4.7604	4.2888	6.7027	6.2176	6.5545
C3	2.4277	1.4015		1.4015	2.4277	2.8264	4.3391	5.0980	6.5932	3.4164	2.1654	1.0911	2.1654	3.4164	4.8391	4.8391	4.9866	4.9866	7.2453	6.9620	6.9620
C4	2.7948	2.4220	1.4015		1.4005	2.4423	3.8302	4.5915	6.0334	3.8874	3.4132	2.1666	1.0914	2.1627	4.5653	4.0694	4.2888	4.7604	6.7027	6.5545	6.2176
C5	2.4153	2.7948	2.4277	1.4005		1.4062	2.5391	3.3719	4.7327	3.4057	3.8862	3.4175	2.1617	1.0925	3.3918	2.6897	3.1329	3.7511	5.4709	5.2707	4.8466
C6	1.4062	2.4423	2.8264	2.4423	1.4062		1.5134	2.5399	3.9080	2.1612	3.4272	3.9175	3.4272	2.1612	2.1544	2.1544	2.7579	2.7579	4.7220	4.2314	4.2314
C7	2.5391	3.8302	4.3391	3.8302	2.5391	1.5134		1.5438	2.5618	2.7368	4.6996	5.4302	4.6996	2.7368	1.1024	1.1024	2.1667	2.1667	3.5208	2.8264	2.8264
C8	3.3719	4.5915	5.0980	4.5915	3.3719	2.5399	1.5438		1.5335	3.4410	5.3931	6.1497	5.3931	3.4410	2.1691	2.1691	1.1023	1.1023	2.1884	2.1857	2.1857
C9	4.7327	6.0334	6.5932	6.0334	4.7327	3.9080	2.5618	1.5335		4.6040	6.7869	7.6579	6.7869	4.6040	2.7829	2.7829	2.1744	2.1744	1.1000	1.1011	1.1011
H10	1.0925	2.1627	3.4164	3.8874	3.4057	2.1612	2.7368	3.4410	4.6040		2.4868	4.3184	4.9788	4.3082	2.4838	3.7129	4.0806	3.0100	5.3244	4.4886	5.2727
H11	2.1617	1.0914	2.1654	3.4132	3.8862	3.4272	4.6996	5.3931	6.7869	2.4868		2.4979	4.3183	4.9788	4.7669	5.5098	5.6484	4.9290	7.4147	6.8616	7.3996
H12	3.4175	2.1666	1.0911	2.1666	3.4175	3.9175	5.4302	6.1497	7.6579	4.3184	2.4979		2.4979	4.3184	5.9106	5.9106	5.9850	5.9850	8.2732	8.0344	8.0344
H13	3.8862	3.4132	2.1654	1.0914	2.1617	3.4272	4.6996	5.3931	6.7869	4.9788	4.3183	2.4979		2.4868	5.5098	4.7669	4.9290	5.6484	7.4147	7.3996	6.8616
H14	3.4057	3.8874	3.4164	2.1627	1.0925	2.1612	2.7368	3.4410	4.6040	4.3082	4.9788	4.3184	2.4868		3.7129	2.4838	3.0100	4.0806	5.3244	5.2727	4.4886
H15	2.6897	4.0694	4.8391	4.5653	3.3918	2.1544	1.1024	2.1691	2.7829	2.4838	4.7669	5.9106	5.5098	3.7129		1.7679	3.0735	2.5162	3.7940	2.5968	3.1439
H16	3.3918	4.5653	4.8391	4.0694	2.6897	2.1544	1.1024	2.1691	2.7829	3.7129	5.5098	5.9106	4.7669	2.4838	1.7679		2.5162	3.0735	3.7940	3.1439	2.5968
H17	3.7511	4.7604	4.9866	4.2888	3.1329	2.7579	2.1667	1.1023	2.1744	4.0806	5.6484	5.9850	4.9290	3.0100	3.0735	2.5162		1.7621	2.5210	3.0952	2.5396
H18	3.1329	4.2888	4.9866	4.7604	3.7511	2.7579	2.1667	1.1023	2.1744	3.0100	4.9290	5.9850	5.6484	4.0806	2.5162	3.0735	1.7621		2.5210	2.5396	3.0952
H19	5.4709	6.7027	7.2453	6.7027	5.4709	4.7220	3.5208	2.1884	1.1000	5.3244	7.4147	8.2732	7.4147	5.3244	3.7940	3.7940	2.5210	2.5210		1.7789	1.7789
H20	4.8466	6.2176	6.9620	6.5545	5.2707	4.2314	2.8264	2.1857	1.1011	4.4886	6.8616	8.0344	7.3996	5.2727	2.5968	3.1439	3.0952	2.5396	1.7789		1.7766
H21	5.2707	6.5545	6.9620	6.2176	4.8466	4.2314	2.8264	2.1857	1.1011	5.2727	7.3996	8.0344	6.8616	4.4886	3.1439	2.5968	2.5396	3.0952	1.7789	1.7766

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	120.092	C1	C2	H11	119.841
C1	C6	C5	118.292	C1	C6	C7	120.825
C2	C1	C6	120.996	C2	C1	H10	119.799
C2	C3	C4	119.530	C2	C3	H12	120.235
C3	C2	H11	120.066	C3	C4	C5	120.092
C3	C4	H13	120.066	C4	C3	H12	120.235
C4	C5	C6	120.996	C4	C5	H14	119.799
C5	C4	H13	119.841	C5	C6	C7	120.825
C6	C1	H10	119.204	C6	C5	H14	119.204
C6	C7	C8	112.508	C6	C7	H15	109.876
C6	C7	H16	109.876	C7	C8	C9	112.870
C7	C8	H17	108.771	C7	C8	H18	108.771
C8	C7	H15	108.949	C8	C7	H16	108.949
C8	C9	H19	111.475	C8	C9	H20	111.043
C8	C9	H21	111.043	C9	C8	H17	110.065
C9	C8	H18	110.065	H15	C7	H16	106.496
H17	C8	H18	106.057	H19	C9	H20	107.788
H19	C9	H21	107.788	H20	C9	H21	107.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	-0.134
3	C	-0.136
4	C	-0.134
5	C	-0.181
6	C	0.168
7	C	-0.352
8	C	-0.255
9	C	-0.454
10	H	0.124
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.124
15	H	0.143
16	H	0.143
17	H	0.144
18	H	0.144
19	H	0.150
20	H	0.147
21	H	0.147

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

	x	y	z	Total
	-0.131	0.317	0.000	0.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.889	-0.079	0.000
y	-0.079	-51.697	0.000
z	0.000	0.000	-51.002

Traceless
	x	y	z
x	-6.539	-0.079	0.000
y	-0.079	2.749	0.000
z	0.000	0.000	3.790

Polar
3z²-r²	7.581
x²-y²	-6.192
xy	-0.079
xz	0.000
yz	0.000

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

	x	y	z
x	7.922	-1.138	0.000
y	-1.138	18.599	0.000
z	0.000	0.000	14.358

<r²> (average value of r²) Å²

<r²>	440.644
(<r²>)^1/2	20.992

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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