CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-348.110800
Energy at 298.15K	-348.123525
HF Energy	-348.110800
Nuclear repulsion energy	411.275322

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3054	6.01
2	A'	3200	3031	3.39
3	A'	3189	3021	4.22
4	A'	3144	2978	20.62
5	A'	3048	2887	39.10
6	A'	3042	2881	4.61
7	A'	3030	2870	6.16
8	A'	1669	1581	5.39
9	A'	1566	1483	8.59
10	A'	1560	1478	16.45
11	A'	1549	1467	4.55
12	A'	1538	1457	1.31
13	A'	1461	1384	5.78
14	A'	1393	1320	1.17
15	A'	1339	1268	1.11
16	A'	1255	1188	0.00
17	A'	1243	1177	0.10
18	A'	1137	1077	15.50
19	A'	1077	1020	3.04
20	A'	1071	1014	0.03
21	A'	1052	996	0.13
22	A'	1045	989	0.19
23	A'	979	927	0.28
24	A'	911	863	1.14
25	A'	847	802	2.49
26	A'	798	756	29.35
27	A'	747	708	54.09
28	A'	620	587	5.89
29	A'	524	496	11.52
30	A'	320	303	0.03
31	A'	289	273	0.62
32	A'	104	99	0.49
33	A"	3214	3044	12.42
34	A"	3189	3021	2.48
35	A"	3112	2947	31.80
36	A"	3089	2926	1.98
37	A"	3068	2906	0.69
38	A"	1656	1569	1.55
39	A"	1567	1484	9.51
40	A"	1523	1443	10.32
41	A"	1407	1333	0.76
42	A"	1355	1283	0.27
43	A"	1327	1257	0.09
44	A"	1272	1205	0.14
45	A"	1230	1165	0.08
46	A"	1153	1092	5.59
47	A"	1095	1037	0.56
48	A"	1036	982	0.03
49	A"	903	855	1.23
50	A"	893	846	0.23
51	A"	754	714	2.59
52	A"	663	628	0.06
53	A"	429	407	0.00
54	A"	353	334	0.10
55	A"	239	226	0.01
56	A"	76	72	0.00
57	A"	31	29	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41301.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 39120.3 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 M06-2X/3-21G*

A	B	C
0.14298	0.02880	0.02579

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	-0.720	1.205
C2	0.421	-2.116	1.207
C3	0.421	-2.817	0.000
C4	0.421	-2.116	-1.207
C5	0.421	-0.720	-1.205
C6	0.425	-0.009	0.000
C7	0.351	1.504	0.000
C8	-1.124	1.974	0.000
C9	-1.230	3.510	0.000
H10	0.423	-0.174	2.143
H11	0.423	-2.655	2.146
H12	0.423	-3.900	0.000
H13	0.423	-2.655	-2.146
H14	0.423	-0.174	-2.143
H15	0.857	1.907	0.886
H16	0.857	1.907	-0.886
H17	-1.624	1.558	-0.882
H18	-1.624	1.558	0.882
H19	-2.275	3.833	0.000
H20	-0.741	3.927	0.887
H21	-0.741	3.927	-0.887

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		1.3951	2.4179	2.7861	2.4094	1.3990	2.5310	3.3312	4.6985	1.0853	2.1517	3.3998	3.8695	3.3915	2.6825	3.3860	3.7054	3.0788	5.4274	4.8010	5.2272
C2	1.3951		1.3959	2.4138	2.7861	2.4277	3.8165	4.5350	5.9860	2.1550	1.0834	2.1540	3.3965	3.8714	4.0589	4.5554	4.6949	4.2170	6.6418	6.1616	6.4998
C3	2.4179	1.3959		1.3959	2.4179	2.8077	4.3218	5.0334	6.5388	3.4020	2.1525	1.0829	2.1525	3.4020	4.8260	4.8260	4.9090	4.9090	7.1756	6.9004	6.9004
C4	2.7861	2.4138	1.3959		1.3951	2.4277	3.8165	4.5350	5.9860	3.8714	3.3965	2.1540	1.0834	2.1550	4.5554	4.0589	4.2170	4.6949	6.6418	6.4998	6.1616
C5	2.4094	2.7861	2.4179	1.3951		1.3990	2.5310	3.3312	4.6985	3.3915	3.8695	3.3998	2.1517	1.0853	3.3860	2.6825	3.0788	3.7054	5.4274	5.2272	4.8010
C6	1.3990	2.4277	2.8077	2.4277	1.3990		1.5153	2.5157	3.8887	2.1489	3.4071	3.8906	3.4071	2.1489	2.1550	2.1550	2.7259	2.7259	4.6957	4.1996	4.1996
C7	2.5310	3.8165	4.3218	3.8165	2.5310	1.5153		1.5478	2.5538	2.7227	4.6812	5.4045	4.6812	2.7227	1.0970	1.0970	2.1641	2.1641	3.5099	2.8013	2.8013
C8	3.3312	4.5350	5.0334	4.5350	3.3312	2.5157	1.5478		1.5402	3.4053	5.3315	6.0737	5.3315	3.4053	2.1714	2.1714	1.0963	1.0963	2.1869	2.1793	2.1793
C9	4.6985	5.9860	6.5388	5.9860	4.6985	3.8887	2.5538	1.5402		4.5712	6.7342	7.5920	6.7342	4.5712	2.7769	2.7769	2.1787	2.1787	1.0942	1.0953	1.0953
H10	1.0853	2.1550	3.4020	3.8714	3.3915	2.1489	2.7227	3.4053	4.5712		2.4809	4.2976	4.9547	4.2850	2.4698	3.7003	4.0422	2.9628	5.2846	4.4441	5.2298
H11	2.1517	1.0834	2.1525	3.3965	3.8695	3.4071	4.6812	5.3315	6.7342	2.4809		2.4811	4.2928	4.9547	4.7530	5.4952	5.5779	4.8515	7.3473	6.8018	7.3403
H12	3.3998	2.1540	1.0829	2.1540	3.3998	3.8906	5.4045	6.0737	7.5920	4.2976	2.4811		2.4811	4.2976	5.8900	5.8900	5.8952	5.8952	8.1900	7.9623	7.9623
H13	3.8695	3.3965	2.1525	1.0834	2.1517	3.4071	4.6812	5.3315	6.7342	4.9547	4.2928	2.4811		2.4809	5.4952	4.7530	4.8515	5.5779	7.3473	7.3403	6.8018
H14	3.3915	3.8714	3.4020	2.1550	1.0853	2.1489	2.7227	3.4053	4.5712	4.2850	4.9547	4.2976	2.4809		3.7003	2.4698	2.9628	4.0422	5.2846	5.2298	4.4441
H15	2.6825	4.0589	4.8260	4.5554	3.3860	2.1550	1.0970	2.1714	2.7769	2.4698	4.7530	5.8900	5.4952	3.7003		1.7719	3.0672	2.5062	3.7825	2.5755	3.1267
H16	3.3860	4.5554	4.8260	4.0589	2.6825	2.1550	1.0970	2.1714	2.7769	3.7003	5.4952	5.8900	4.7530	2.4698	1.7719		2.5062	3.0672	3.7825	3.1267	2.5755
H17	3.7054	4.6949	4.9090	4.2170	3.0788	2.7259	2.1641	1.0963	2.1787	4.0422	5.5779	5.8952	4.8515	2.9628	3.0672	2.5062		1.7646	2.5257	3.0863	2.5288
H18	3.0788	4.2170	4.9090	4.6949	3.7054	2.7259	2.1641	1.0963	2.1787	2.9628	4.8515	5.8952	5.5779	4.0422	2.5062	3.0672	1.7646		2.5257	2.5288	3.0863
H19	5.4274	6.6418	7.1756	6.6418	5.4274	4.6957	3.5099	2.1869	1.0942	5.2846	7.3473	8.1900	7.3473	5.2846	3.7825	3.7825	2.5257	2.5257		1.7750	1.7750
H20	4.8010	6.1616	6.9004	6.4998	5.2272	4.1996	2.8013	2.1793	1.0953	4.4441	6.8018	7.9623	7.3403	5.2298	2.5755	3.1267	3.0863	2.5288	1.7750		1.7738
H21	5.2272	6.4998	6.9004	6.1616	4.8010	4.1996	2.8013	2.1793	1.0953	5.2298	7.3403	7.9623	6.8018	4.4441	3.1267	2.5755	2.5288	3.0863	1.7750	1.7738

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	120.066	C1	C2	H11	119.960
C1	C6	C5	118.877	C1	C6	C7	120.514
C2	C1	C6	120.653	C2	C1	H10	120.126
C2	C3	C4	119.684	C2	C3	H12	120.158
C3	C2	H11	119.974	C3	C4	C5	120.066
C3	C4	H13	119.974	C4	C3	H12	120.158
C4	C5	C6	120.653	C4	C5	H14	120.126
C5	C4	H13	119.960	C5	C6	C7	120.514
C6	C1	H10	119.221	C6	C5	H14	119.221
C6	C7	C8	110.425	C6	C7	H15	110.138
C6	C7	H16	110.138	C7	C8	C9	111.587
C7	C8	H17	108.661	C7	C8	H18	108.661
C8	C7	H15	109.182	C8	C7	H16	109.182
C8	C9	H19	111.096	C8	C9	H20	110.424
C8	C9	H21	110.424	C9	C8	H17	110.313
C9	C8	H18	110.313	H15	C7	H16	107.720
H17	C8	H18	107.181	H19	C9	H20	108.332
H19	C9	H21	108.332	H20	C9	H21	108.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	-0.207
3	C	-0.213
4	C	-0.207
5	C	-0.198
6	C	-0.021
7	C	-0.417
8	C	-0.385
9	C	-0.573
10	H	0.200
11	H	0.208
12	H	0.208
13	H	0.208
14	H	0.200
15	H	0.203
16	H	0.203
17	H	0.204
18	H	0.204
19	H	0.199
20	H	0.193
21	H	0.193

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

	x	y	z	Total
	-0.183	0.323	0.000	0.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.060	-0.140	0.000
y	-0.140	-51.522	0.000
z	0.000	0.000	-51.014

Traceless
	x	y	z
x	-8.792	-0.140	0.000
y	-0.140	4.015	0.000
z	0.000	0.000	4.777

Polar
3z²-r²	9.554
x²-y²	-8.538
xy	-0.140
xz	0.000
yz	0.000

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

	x	y	z
x	6.678	-0.966	0.000
y	-0.966	16.593	0.000
z	0.000	0.000	13.117

<r²> (average value of r²) Å²

<r²>	435.004
(<r²>)^1/2	20.857

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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