CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-350.096801
Energy at 298.15K	-350.109315
HF Energy	-350.096801
Nuclear repulsion energy	412.211564

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3213	14.00
2	A'	3192	3192	3.09
3	A'	3175	3175	8.23
4	A'	3133	3133	30.06
5	A'	3056	3056	60.79
6	A'	3050	3050	13.56
7	A'	3044	3044	3.62
8	A'	1694	1694	7.01
9	A'	1552	1552	14.77
10	A'	1527	1527	10.83
11	A'	1512	1512	0.75
12	A'	1501	1501	0.13
13	A'	1426	1426	3.80
14	A'	1392	1392	0.96
15	A'	1319	1319	0.28
16	A'	1245	1245	0.08
17	A'	1212	1212	0.13
18	A'	1126	1126	9.15
19	A'	1071	1071	2.58
20	A'	1066	1066	1.17
21	A'	1024	1024	0.26
22	A'	1012	1012	0.07
23	A'	939	939	0.23
24	A'	912	912	2.33
25	A'	836	836	0.69
26	A'	771	771	33.43
27	A'	718	718	46.24
28	A'	599	599	5.61
29	A'	510	510	10.95
30	A'	314	314	0.01
31	A'	281	281	0.71
32	A'	103	103	0.45
33	A"	3201	3201	24.63
34	A"	3176	3176	5.77
35	A"	3122	3122	48.66
36	A"	3099	3099	8.85
37	A"	3079	3079	0.32
38	A"	1674	1674	1.20
39	A"	1521	1521	7.43
40	A"	1508	1508	9.31
41	A"	1369	1369	0.35
42	A"	1350	1350	0.09
43	A"	1329	1329	0.35
44	A"	1254	1254	0.33
45	A"	1186	1186	0.00
46	A"	1132	1132	5.92
47	A"	1082	1082	0.76
48	A"	985	985	0.01
49	A"	876	876	0.66
50	A"	864	864	0.08
51	A"	739	739	1.80
52	A"	635	635	0.04
53	A"	415	415	0.00
54	A"	350	350	0.11
55	A"	233	233	0.00
56	A"	70	70	0.01
57	A"	11	11	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40891.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40891.5 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/6-311G*

A	B	C
0.14569	0.02874	0.02572

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.735	1.199
C2	0.394	-2.126	1.202
C3	0.395	-2.827	0.000
C4	0.394	-2.126	-1.202
C5	0.394	-0.735	-1.199
C6	0.397	-0.022	0.000
C7	0.348	1.485	0.000
C8	-1.089	2.016	0.000
C9	-1.138	3.542	0.000
H10	0.397	-0.194	2.141
H11	0.397	-2.664	2.145
H12	0.398	-3.911	0.000
H13	0.397	-2.664	-2.145
H14	0.397	-0.194	-2.141
H15	0.875	1.871	0.879
H16	0.875	1.871	-0.879
H17	-1.615	1.623	-0.876
H18	-1.615	1.623	0.876
H19	-2.168	3.905	0.000
H20	-0.640	3.951	0.882
H21	-0.640	3.951	-0.882

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		1.3911	2.4110	2.7755	2.3985	1.3955	2.5240	3.3480	4.6988	1.0866	2.1478	3.3948	3.8602	3.3841	2.6700	3.3681	3.7289	3.1148	5.4345	4.8094	5.2309
C2	1.3911		1.3916	2.4048	2.7755	2.4239	3.8067	4.5615	5.9934	2.1486	1.0848	2.1520	3.3900	3.8621	4.0396	4.5326	4.7345	4.2662	6.6623	6.1730	6.5076
C3	2.4110	1.3916		1.3916	2.4110	2.8052	4.3123	5.0654	6.5505	3.3939	2.1509	1.0843	2.1509	3.3939	4.8038	4.8038	4.9608	4.9608	7.2032	6.9129	6.9129
C4	2.7755	2.4048	1.3916		1.3911	2.4239	3.8067	4.5615	5.9934	3.8621	3.3900	2.1520	1.0848	2.1486	4.5326	4.0396	4.2662	4.7345	6.6623	6.5076	6.1730
C5	2.3985	2.7755	2.4110	1.3911		1.3955	2.5240	3.3480	4.6988	3.3841	3.8602	3.3948	2.1478	1.0866	3.3681	2.6700	3.1148	3.7289	5.4345	5.2309	4.8094
C6	1.3955	2.4239	2.8052	2.4239	1.3955		1.5076	2.5224	3.8801	2.1482	3.4030	3.8895	3.4030	2.1482	2.1412	2.1412	2.7425	2.7425	4.6903	4.1995	4.1995
C7	2.5240	3.8067	4.3123	3.8067	2.5240	1.5076		1.5325	2.5376	2.7214	4.6707	5.3965	4.6707	2.7214	1.0951	1.0951	2.1540	2.1540	3.4909	2.7991	2.7991
C8	3.3480	4.5615	5.0654	4.5615	3.3480	2.5224	1.5325		1.5262	3.4171	5.3583	6.1111	5.3583	3.4171	2.1570	2.1570	1.0947	1.0947	2.1751	2.1734	2.1734
C9	4.6988	5.9934	6.5505	5.9934	4.6988	3.8801	2.5376	1.5262		4.5710	6.7427	7.6095	6.7427	4.5710	2.7599	2.7599	2.1621	2.1621	1.0916	1.0931	1.0931
H10	1.0866	2.1486	3.3939	3.8621	3.3841	2.1482	2.7214	3.4171	4.5710		2.4700	4.2901	4.9468	4.2825	2.4674	3.6897	4.0560	2.9911	5.2878	4.4539	5.2340
H11	2.1478	1.0848	2.1509	3.3900	3.8602	3.4030	4.6707	5.3583	6.7427	2.4700		2.4811	4.2895	4.9468	4.7327	5.4715	5.6171	4.9026	7.3708	6.8135	7.3480
H12	3.3948	2.1520	1.0843	2.1520	3.3948	3.8895	5.3965	6.1111	7.6095	4.2901	2.4811		2.4811	4.2901	5.8684	5.8684	5.9538	5.9538	8.2266	7.9793	7.9793
H13	3.8602	3.3900	2.1509	1.0848	2.1478	3.4030	4.6707	5.3583	6.7427	4.9468	4.2895	2.4811		2.4700	5.4715	4.7327	4.9026	5.6171	7.3708	7.3480	6.8135
H14	3.3841	3.8621	3.3939	2.1486	1.0866	2.1482	2.7214	3.4171	4.5710	4.2825	4.9468	4.2901	2.4700		3.6897	2.4674	2.9911	4.0560	5.2878	5.2340	4.4539
H15	2.6700	4.0396	4.8038	4.5326	3.3681	2.1412	1.0951	2.1570	2.7599	2.4674	4.7327	5.8684	5.4715	3.6897		1.7574	3.0564	2.5024	3.7642	2.5730	3.1179
H16	3.3681	4.5326	4.8038	4.0396	2.6700	2.1412	1.0951	2.1570	2.7599	3.6897	5.4715	5.8684	4.7327	2.4674	1.7574		2.5024	3.0564	3.7642	3.1179	2.5730
H17	3.7289	4.7345	4.9608	4.2662	3.1148	2.7425	2.1540	1.0947	2.1621	4.0560	5.6171	5.9538	4.9026	2.9911	3.0564	2.5024		1.7524	2.5061	3.0759	2.5237
H18	3.1148	4.2662	4.9608	4.7345	3.7289	2.7425	2.1540	1.0947	2.1621	2.9911	4.9026	5.9538	5.6171	4.0560	2.5024	3.0564	1.7524		2.5061	2.5237	3.0759
H19	5.4345	6.6623	7.2032	6.6623	5.4345	4.6903	3.4909	2.1751	1.0916	5.2878	7.3708	8.2266	7.3708	5.2878	3.7642	3.7642	2.5061	2.5061		1.7651	1.7651
H20	4.8094	6.1730	6.9129	6.5076	5.2309	4.1995	2.7991	2.1734	1.0931	4.4539	6.8135	7.9793	7.3480	5.2340	2.5730	3.1179	3.0759	2.5237	1.7651		1.7646
H21	5.2309	6.5076	6.9129	6.1730	4.8094	4.1995	2.7991	2.1734	1.0931	5.2340	7.3480	7.9793	6.8135	4.4539	3.1179	2.5730	2.5237	3.0759	1.7651	1.7646

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	120.094	C1	C2	H11	119.824
C1	C6	C5	118.495	C1	C6	C7	120.729
C2	C1	C6	120.883	C2	C1	H10	119.763
C2	C3	C4	119.550	C2	C3	H12	120.225
C3	C2	H11	120.081	C3	C4	C5	120.094
C3	C4	H13	120.081	C4	C3	H12	120.225
C4	C5	C6	120.883	C4	C5	H14	119.763
C5	C4	H13	119.824	C5	C6	C7	120.729
C6	C1	H10	119.353	C6	C5	H14	119.353
C6	C7	C8	112.139	C6	C7	H15	109.689
C6	C7	H16	109.689	C7	C8	C9	112.127
C7	C8	H17	109.016	C7	C8	H18	109.016
C8	C7	H15	109.225	C8	C7	H16	109.225
C8	C9	H19	111.295	C8	C9	H20	111.079
C8	C9	H21	111.079	C9	C8	H17	110.082
C9	C8	H18	110.082	H15	C7	H16	106.724
H17	C8	H18	106.340	H19	C9	H20	107.791
H19	C9	H21	107.791	H20	C9	H21	107.640

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.221
3	C	-0.222
4	C	-0.221
5	C	-0.223
6	C	0.047
7	C	-0.553
8	C	-0.434
9	C	-0.674
10	H	0.220
11	H	0.219
12	H	0.219
13	H	0.219
14	H	0.220
15	H	0.240
16	H	0.240
17	H	0.233
18	H	0.233
19	H	0.231
20	H	0.224
21	H	0.224

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

	x	y	z	Total
	-0.146	0.277	0.000	0.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.043	-0.140	0.000
y	-0.140	-52.434	0.000
z	0.000	0.000	-51.478

Traceless
	x	y	z
x	-8.087	-0.140	0.000
y	-0.140	3.326	0.000
z	0.000	0.000	4.761

Polar
3z²-r²	9.521
x²-y²	-7.609
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	8.873	-1.060	0.000
y	-1.060	18.428	0.000
z	0.000	0.000	14.366

<r²> (average value of r²) Å²

<r²>	435.540
(<r²>)^1/2	20.870

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

using model chemistry: M06-2X/6-311G*

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/6-311G*

States and conformations

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