CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-350.042474
Energy at 298.15K
HF Energy	-350.042474
Nuclear repulsion energy	411.439248

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3065	12.91
2	A'	3198	3045	2.83
3	A'	3181	3029	8.74
4	A'	3138	2988	31.29
5	A'	3059	2913	60.01
6	A'	3052	2906	21.64
7	A'	3048	2902	5.41
8	A'	1695	1614	8.22
9	A'	1547	1473	13.71
10	A'	1512	1439	8.41
11	A'	1498	1427	0.40
12	A'	1490	1419	0.40
13	A'	1415	1348	3.14
14	A'	1386	1319	0.86
15	A'	1310	1247	0.66
16	A'	1240	1181	0.36
17	A'	1203	1146	0.14
18	A'	1120	1066	7.75
19	A'	1070	1019	1.72
20	A'	1065	1014	2.18
21	A'	1018	970	0.23
22	A'	1018	969	0.02
23	A'	940	895	0.46
24	A'	909	865	1.85
25	A'	833	793	0.85
26	A'	767	731	37.03
27	A'	715	681	41.54
28	A'	595	567	5.20
29	A'	508	483	10.29
30	A'	313	298	0.01
31	A'	279	265	0.76
32	A'	102	97	0.38
33	A"	3207	3053	23.61
34	A"	3182	3029	6.35
35	A"	3130	2980	50.92
36	A"	3107	2958	12.37
37	A"	3087	2939	0.39
38	A"	1675	1595	0.82
39	A"	1506	1434	3.21
40	A"	1501	1429	11.28
41	A"	1362	1297	0.03
42	A"	1354	1290	0.50
43	A"	1315	1252	0.49
44	A"	1243	1184	0.44
45	A"	1178	1122	0.00
46	A"	1126	1072	5.80
47	A"	1074	1023	0.82
48	A"	997	950	0.01
49	A"	872	830	0.43
50	A"	865	824	0.33
51	A"	738	702	0.93
52	A"	630	600	0.02
53	A"	414	394	0.00
54	A"	347	330	0.07
55	A"	228	217	0.01
56	A"	74	71	0.01
57	A"	18i	17i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 40816.5 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 38865.4 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 M06-2X/6-31+G**

A	B	C
0.14537	0.02862	0.02560

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.737	1.202
C2	0.394	-2.132	1.205
C3	0.394	-2.835	0.000
C4	0.394	-2.132	-1.205
C5	0.394	-0.737	-1.202
C6	0.395	-0.022	0.000
C7	0.347	1.487	0.000
C8	-1.090	2.024	0.000
C9	-1.134	3.551	0.000
H10	0.397	-0.195	2.146
H11	0.398	-2.670	2.149
H12	0.398	-3.920	0.000
H13	0.398	-2.670	-2.149
H14	0.397	-0.195	-2.146
H15	0.874	1.872	0.881
H16	0.874	1.872	-0.881
H17	-1.617	1.633	-0.879
H18	-1.617	1.633	0.879
H19	-2.165	3.917	0.000
H20	-0.633	3.958	0.884
H21	-0.633	3.958	-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		1.3948	2.4175	2.7825	2.4044	1.3990	2.5285	3.3575	4.7084	1.0882	2.1522	3.4026	3.8688	3.3914	2.6726	3.3735	3.7405	3.1251	5.4458	4.8161	5.2391
C2	1.3948		1.3953	2.4109	2.7825	2.4303	3.8145	4.5749	6.0070	2.1533	1.0863	2.1567	3.3976	3.8707	4.0459	4.5408	4.7501	4.2810	6.6779	6.1838	6.5195
C3	2.4175	1.3953		1.3953	2.4175	2.8128	4.3215	5.0806	6.5660	3.4018	2.1556	1.0858	2.1556	3.4018	4.8125	4.8125	4.9778	4.9778	7.2207	6.9260	6.9260
C4	2.7825	2.4109	1.3953		1.3948	2.4303	3.8145	4.5749	6.0070	3.8707	3.3976	2.1567	1.0863	2.1533	4.5408	4.0459	4.2810	4.7501	6.6779	6.5195	6.1838
C5	2.4044	2.7825	2.4175	1.3948		1.3990	2.5285	3.3575	4.7084	3.3914	3.8688	3.4026	2.1522	1.0882	3.3735	2.6726	3.1251	3.7405	5.4458	5.2391	4.8161
C6	1.3990	2.4303	2.8128	2.4303	1.3990		1.5092	2.5282	3.8864	2.1525	3.4105	3.8986	3.4105	2.1525	2.1432	2.1432	2.7494	2.7494	4.6979	4.2040	4.2040
C7	2.5285	3.8145	4.3215	3.8145	2.5285	1.5092		1.5336	2.5405	2.7263	4.6795	5.4073	4.6795	2.7263	1.0972	1.0972	2.1560	2.1560	3.4950	2.8011	2.8011
C8	3.3575	4.5749	5.0806	4.5749	3.3575	2.5282	1.5336		1.5272	3.4260	5.3728	6.1281	5.3728	3.4260	2.1581	2.1581	1.0968	1.0968	2.1769	2.1744	2.1744
C9	4.7084	6.0070	6.5660	6.0070	4.7084	3.8864	2.5405	1.5272		4.5801	6.7575	7.6268	6.7575	4.5801	2.7622	2.7622	2.1639	2.1639	1.0936	1.0951	1.0951
H10	1.0882	2.1533	3.4018	3.8707	3.3914	2.1525	2.7263	3.4260	4.5801		2.4750	4.2993	4.9570	4.2911	2.4695	3.6962	4.0671	3.0001	5.2985	4.4599	5.2422
H11	2.1522	1.0863	2.1556	3.3976	3.8688	3.4105	4.6795	5.3728	6.7575	2.4750		2.4867	4.2987	4.9570	4.7397	5.4810	5.6340	4.9181	7.3875	6.8251	7.3611
H12	3.4026	2.1567	1.0858	2.1567	3.4026	3.8986	5.4073	6.1281	7.6268	4.2993	2.4867		2.4867	4.2993	5.8785	5.8785	5.9727	5.9727	8.2461	7.9941	7.9941
H13	3.8688	3.3976	2.1556	1.0863	2.1522	3.4105	4.6795	5.3728	6.7575	4.9570	4.2987	2.4867		2.4750	5.4810	4.7397	4.9181	5.6340	7.3875	7.3611	6.8251
H14	3.3914	3.8707	3.4018	2.1533	1.0882	2.1525	2.7263	3.4260	4.5801	4.2911	4.9570	4.2993	2.4750		3.6962	2.4695	3.0001	4.0671	5.2985	5.2422	4.4599
H15	2.6726	4.0459	4.8125	4.5408	3.3735	2.1432	1.0972	2.1581	2.7622	2.4695	4.7397	5.8785	5.4810	3.6962		1.7625	3.0595	2.5026	3.7677	2.5729	3.1204
H16	3.3735	4.5408	4.8125	4.0459	2.6726	2.1432	1.0972	2.1581	2.7622	3.6962	5.4810	5.8785	4.7397	2.4695	1.7625		2.5026	3.0595	3.7677	3.1204	2.5729
H17	3.7405	4.7501	4.9778	4.2810	3.1251	2.7494	2.1560	1.0968	2.1639	4.0671	5.6340	5.9727	4.9181	3.0001	3.0595	2.5026		1.7573	2.5079	3.0789	2.5241
H18	3.1251	4.2810	4.9778	4.7501	3.7405	2.7494	2.1560	1.0968	2.1639	3.0001	4.9181	5.9727	5.6340	4.0671	2.5026	3.0595	1.7573		2.5079	2.5241	3.0789
H19	5.4458	6.6779	7.2207	6.6779	5.4458	4.6979	3.4950	2.1769	1.0936	5.2985	7.3875	8.2461	7.3875	5.2985	3.7677	3.7677	2.5079	2.5079		1.7695	1.7695
H20	4.8161	6.1838	6.9260	6.5195	5.2391	4.2040	2.8011	2.1744	1.0951	4.4599	6.8251	7.9941	7.3611	5.2422	2.5729	3.1204	3.0789	2.5241	1.7695		1.7688
H21	5.2391	6.5195	6.9260	6.1838	4.8161	4.2040	2.8011	2.1744	1.0951	5.2422	7.3611	7.9941	6.8251	4.4599	3.1204	2.5729	2.5241	3.0789	1.7695	1.7688

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	120.099	C1	C2	H11	119.807
C1	C6	C5	118.486	C1	C6	C7	120.737
C2	C1	C6	120.892	C2	C1	H10	119.767
C2	C3	C4	119.533	C2	C3	H12	120.233
C3	C2	H11	120.094	C3	C4	C5	120.099
C3	C4	H13	120.094	C4	C3	H12	120.233
C4	C5	C6	120.892	C4	C5	H14	119.767
C5	C4	H13	119.807	C5	C6	C7	120.737
C6	C1	H10	119.341	C6	C5	H14	119.341
C6	C7	C8	112.371	C6	C7	H15	109.613
C6	C7	H16	109.613	C7	C8	C9	112.200
C7	C8	H17	108.970	C7	C8	H18	108.970
C8	C7	H15	109.106	C8	C7	H16	109.106
C8	C9	H19	111.250	C8	C9	H20	110.961
C8	C9	H21	110.961	C9	C8	H17	110.028
C9	C8	H18	110.028	H15	C7	H16	106.876
H17	C8	H18	106.471	H19	C9	H20	107.897
H19	C9	H21	107.897	H20	C9	H21	107.725

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.070
2	C	-0.168
3	C	-0.084
4	C	-0.168
5	C	-0.070
6	C	-0.018
7	C	-0.501
8	C	-0.168
9	C	-0.598
10	H	0.143
11	H	0.152
12	H	0.151
13	H	0.152
14	H	0.143
15	H	0.155
16	H	0.155
17	H	0.161
18	H	0.161
19	H	0.160
20	H	0.156
21	H	0.156

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

	x	y	z	Total
	-0.168	0.355	0.000	0.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.237	-0.221	0.000
y	-0.221	-52.849	0.000
z	0.000	0.000	-52.041

Traceless
	x	y	z
x	-7.792	-0.221	0.000
y	-0.221	3.290	0.000
z	0.000	0.000	4.502

Polar
3z²-r²	9.004
x²-y²	-7.388
xy	-0.221
xz	0.000
yz	0.000

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

	x	y	z
x	10.602	-0.993	0.000
y	-0.993	19.370	0.000
z	0.000	0.000	15.371

<r²> (average value of r²) Å²

<r²>	437.470
(<r²>)^1/2	20.916

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

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

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/6-31+G**

States and conformations

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