CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-350.033273
Energy at 298.15K
HF Energy	-350.033273
Nuclear repulsion energy	411.835451

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3061	13.99
2	A'	3199	3041	2.97
3	A'	3183	3025	8.44
4	A'	3148	2991	29.35
5	A'	3065	2913	56.62
6	A'	3059	2907	13.94
7	A'	3052	2901	6.39
8	A'	1705	1621	6.17
9	A'	1555	1478	13.88
10	A'	1521	1445	5.03
11	A'	1506	1431	0.23
12	A'	1497	1422	0.34
13	A'	1424	1353	1.52
14	A'	1393	1324	1.22
15	A'	1314	1248	1.36
16	A'	1243	1182	0.65
17	A'	1207	1147	0.11
18	A'	1124	1068	7.89
19	A'	1074	1021	1.46
20	A'	1070	1017	0.74
21	A'	1020	970	0.38
22	A'	1017	966	0.03
23	A'	942	895	0.30
24	A'	911	866	1.88
25	A'	836	794	0.50
26	A'	772	734	27.72
27	A'	720	684	27.86
28	A'	597	568	4.11
29	A'	510	485	6.64
30	A'	313	298	0.03
31	A'	280	266	0.61
32	A'	103	98	0.27
33	A"	3209	3049	24.71
34	A"	3184	3026	5.88
35	A"	3138	2982	45.45
36	A"	3113	2959	13.99
37	A"	3093	2940	0.48
38	A"	1685	1602	0.97
39	A"	1514	1439	2.02
40	A"	1509	1434	11.67
41	A"	1365	1297	0.04
42	A"	1358	1290	0.62
43	A"	1321	1256	0.28
44	A"	1250	1188	0.39
45	A"	1182	1123	0.01
46	A"	1130	1074	4.87
47	A"	1078	1025	0.27
48	A"	991	942	0.02
49	A"	875	832	0.42
50	A"	869	826	0.43
51	A"	740	703	1.08
52	A"	632	601	0.02
53	A"	416	396	0.00
54	A"	347	330	0.04
55	A"	231	220	0.01
56	A"	76	73	0.01
57	A"	14i	14i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40934.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 38904.3 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/6-31G**

A	B	C
0.14544	0.02870	0.02567

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.736	1.201
C2	0.394	-2.129	1.204
C3	0.395	-2.830	0.000
C4	0.394	-2.129	-1.204
C5	0.394	-0.736	-1.201
C6	0.397	-0.022	0.000
C7	0.348	1.486	0.000
C8	-1.089	2.020	0.000
C9	-1.138	3.545	0.000
H10	0.396	-0.193	2.144
H11	0.397	-2.667	2.148
H12	0.398	-3.916	0.000
H13	0.397	-2.667	-2.148
H14	0.396	-0.193	-2.144
H15	0.875	1.873	0.881
H16	0.875	1.873	-0.881
H17	-1.614	1.626	-0.878
H18	-1.614	1.626	0.878
H19	-2.169	3.909	0.000
H20	-0.637	3.953	0.884
H21	-0.637	3.953	-0.884

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		1.3929	2.4142	2.7794	2.4021	1.3973	2.5263	3.3521	4.7032	1.0879	2.1502	3.3990	3.8654	3.3885	2.6722	3.3722	3.7332	3.1175	5.4394	4.8115	5.2342
C2	1.3929		1.3935	2.4083	2.7794	2.4268	3.8105	4.5674	5.9995	2.1520	1.0860	2.1547	3.3947	3.8673	4.0436	4.5379	4.7403	4.2710	6.6689	6.1770	6.5124
C3	2.4142	1.3935		1.3935	2.4142	2.8083	4.3166	5.0720	6.5572	3.3987	2.1539	1.0855	2.1539	3.3987	4.8090	4.8090	4.9667	4.9667	7.2104	6.9179	6.9179
C4	2.7794	2.4083	1.3935		1.3929	2.4268	3.8105	4.5674	5.9995	3.8673	3.3947	2.1547	1.0860	2.1520	4.5379	4.0436	4.2710	4.7403	6.6689	6.5124	6.1770
C5	2.4021	2.7794	2.4142	1.3929		1.3973	2.5263	3.3521	4.7032	3.3885	3.8654	3.3990	2.1502	1.0879	3.3722	2.6722	3.1175	3.7332	5.4394	5.2342	4.8115
C6	1.3973	2.4268	2.8083	2.4268	1.3973		1.5088	2.5253	3.8835	2.1504	3.4069	3.8938	3.4069	2.1504	2.1434	2.1434	2.7448	2.7448	4.6943	4.2013	4.2013
C7	2.5263	3.8105	4.3166	3.8105	2.5263	1.5088		1.5327	2.5393	2.7232	4.6754	5.4020	4.6754	2.7232	1.0968	1.0968	2.1543	2.1543	3.4934	2.7994	2.7994
C8	3.3521	4.5674	5.0720	4.5674	3.3521	2.5253	1.5327		1.5262	3.4199	5.3651	6.1190	5.3651	3.4199	2.1570	2.1570	1.0963	1.0963	2.1760	2.1730	2.1730
C9	4.7032	5.9995	6.5572	5.9995	4.7032	3.8835	2.5393	1.5262		4.5740	6.7496	7.6175	6.7496	4.5740	2.7610	2.7610	2.1635	2.1635	1.0931	1.0945	1.0945
H10	1.0879	2.1520	3.3987	3.8673	3.3885	2.1504	2.7232	3.4199	4.5740		2.4738	4.2960	4.9533	4.2872	2.4681	3.6937	4.0596	2.9920	5.2913	4.4544	5.2364
H11	2.1502	1.0860	2.1539	3.3947	3.8654	3.4069	4.6754	5.3651	6.7496	2.4738		2.4845	4.2954	4.9533	4.7372	5.4779	5.6240	4.9079	7.3780	6.8181	7.3538
H12	3.3990	2.1547	1.0855	2.1547	3.3990	3.8938	5.4020	6.1190	7.6175	4.2960	2.4845		2.4845	4.2960	5.8747	5.8747	5.9611	5.9611	8.2350	7.9856	7.9856
H13	3.8654	3.3947	2.1539	1.0860	2.1502	3.4069	4.6754	5.3651	6.7496	4.9533	4.2954	2.4845		2.4738	5.4779	4.7372	4.9079	5.6240	7.3780	7.3538	6.8181
H14	3.3885	3.8673	3.3987	2.1520	1.0879	2.1504	2.7232	3.4199	4.5740	4.2872	4.9533	4.2960	2.4738		3.6937	2.4681	2.9920	4.0596	5.2913	5.2364	4.4544
H15	2.6722	4.0436	4.8090	4.5379	3.3722	2.1434	1.0968	2.1570	2.7610	2.4681	4.7372	5.8747	5.4779	3.6937		1.7616	3.0577	2.5012	3.7661	2.5713	3.1185
H16	3.3722	4.5379	4.8090	4.0436	2.6722	2.1434	1.0968	2.1570	2.7610	3.6937	5.4779	5.8747	4.7372	2.4681	1.7616		2.5012	3.0577	3.7661	3.1185	2.5713
H17	3.7332	4.7403	4.9667	4.2710	3.1175	2.7448	2.1543	1.0963	2.1635	4.0596	5.6240	5.9611	4.9079	2.9920	3.0577	2.5012		1.7559	2.5078	3.0777	2.5236
H18	3.1175	4.2710	4.9667	4.7403	3.7332	2.7448	2.1543	1.0963	2.1635	2.9920	4.9079	5.9611	5.6240	4.0596	2.5012	3.0577	1.7559		2.5078	2.5236	3.0777
H19	5.4394	6.6689	7.2104	6.6689	5.4394	4.6943	3.4934	2.1760	1.0931	5.2913	7.3780	8.2350	7.3780	5.2913	3.7661	3.7661	2.5078	2.5078		1.7688	1.7688
H20	4.8115	6.1770	6.9179	6.5124	5.2342	4.2013	2.7994	2.1730	1.0945	4.4544	6.8181	7.9856	7.3538	5.2364	2.5713	3.1185	3.0777	2.5236	1.7688		1.7674
H21	5.2342	6.5124	6.9179	6.1770	4.8115	4.2013	2.7994	2.1730	1.0945	5.2364	7.3538	7.9856	6.8181	4.4544	3.1185	2.5713	2.5236	3.0777	1.7688	1.7674

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	120.090	C1	C2	H11	119.807
C1	C6	C5	118.530	C1	C6	C7	120.712
C2	C1	C6	120.863	C2	C1	H10	119.829
C2	C3	C4	119.563	C2	C3	H12	120.218
C3	C2	H11	120.102	C3	C4	C5	120.090
C3	C4	H13	120.102	C4	C3	H12	120.218
C4	C5	C6	120.863	C4	C5	H14	119.829
C5	C4	H13	119.807	C5	C6	C7	120.712
C6	C1	H10	119.308	C6	C5	H14	119.308
C6	C7	C8	112.256	C6	C7	H15	109.687
C6	C7	H16	109.687	C7	C8	C9	112.224
C7	C8	H17	108.924	C7	C8	H18	108.924
C8	C7	H15	109.108	C8	C7	H16	109.108
C8	C9	H19	111.276	C8	C9	H20	110.950
C8	C9	H21	110.950	C9	C8	H17	110.086
C9	C8	H18	110.086	H15	C7	H16	106.843
H17	C8	H18	106.416	H19	C9	H20	107.913
H19	C9	H21	107.913	H20	C9	H21	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.120
3	C	-0.125
4	C	-0.120
5	C	-0.142
6	C	0.077
7	C	-0.265
8	C	-0.207
9	C	-0.362
10	H	0.110
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.110
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117
19	H	0.123
20	H	0.119
21	H	0.119

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

	x	y	z	Total
	-0.136	0.276	0.000	0.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.522	-0.157	0.000
y	-0.157	-51.653	0.000
z	0.000	0.000	-51.116

Traceless
	x	y	z
x	-7.137	-0.157	0.000
y	-0.157	3.166	0.000
z	0.000	0.000	3.971

Polar
3z²-r²	7.943
x²-y²	-6.869
xy	-0.157
xz	0.000
yz	0.000

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

	x	y	z
x	7.854	-0.975	0.000
y	-0.975	17.805	0.000
z	0.000	0.000	14.100

<r²> (average value of r²) Å²

<r²>	435.695
(<r²>)^1/2	20.873

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

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

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