CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-349.923899
Energy at 298.15K	-349.936343
HF Energy	-349.923899
Nuclear repulsion energy	405.949361

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3112	28.20
2	A'	3111	3087	14.22
3	A'	3096	3072	12.38
4	A'	3033	3010	48.74
5	A'	2959	2937	84.86
6	A'	2957	2934	22.29
7	A'	2945	2923	7.08
8	A'	1599	1587	5.67
9	A'	1519	1507	4.86
10	A'	1509	1497	9.87
11	A'	1503	1492	1.16
12	A'	1494	1482	0.72
13	A'	1417	1406	0.92
14	A'	1356	1345	2.28
15	A'	1312	1302	1.78
16	A'	1206	1196	0.79
17	A'	1203	1194	0.33
18	A'	1095	1086	10.65
19	A'	1035	1027	2.65
20	A'	1012	1005	0.56
21	A'	1003	996	0.05
22	A'	980	973	0.05
23	A'	912	905	0.37
24	A'	875	868	0.95
25	A'	808	802	0.96
26	A'	751	745	28.92
27	A'	706	700	27.44
28	A'	595	590	3.54
29	A'	501	498	5.94
30	A'	305	303	0.06
31	A'	276	274	0.52
32	A'	102	101	0.25
33	A"	3120	3097	62.49
34	A"	3097	3074	6.02
35	A"	3030	3007	74.86
36	A"	2998	2976	16.52
37	A"	2975	2952	0.63
38	A"	1579	1567	0.98
39	A"	1506	1495	6.41
40	A"	1467	1456	4.69
41	A"	1361	1351	0.63
42	A"	1337	1327	0.07
43	A"	1307	1297	0.14
44	A"	1244	1235	0.19
45	A"	1191	1182	0.09
46	A"	1122	1113	3.20
47	A"	1058	1050	0.84
48	A"	948	941	0.01
49	A"	881	874	1.00
50	A"	845	838	0.02
51	A"	751	745	1.81
52	A"	636	631	0.02
53	A"	410	407	0.00
54	A"	340	337	0.05
55	A"	234	232	0.01
56	A"	85	84	0.01
57	A"	38	37	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39933.7 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 39630.2 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 BLYP/6-31G

A	B	C
0.14275	0.02767	0.02476

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.393	-0.760	1.217
C2	0.393	-2.171	1.220
C3	0.393	-2.882	0.000
C4	0.393	-2.171	-1.220
C5	0.393	-0.760	-1.217
C6	0.392	-0.032	0.000
C7	0.351	1.498	0.000
C8	-1.097	2.081	0.000
C9	-1.127	3.630	0.000
H10	0.399	-0.217	2.167
H11	0.398	-2.712	2.169
H12	0.396	-3.975	0.000
H13	0.398	-2.712	-2.169
H14	0.399	-0.217	-2.167
H15	0.889	1.883	0.885
H16	0.889	1.883	-0.885
H17	-1.639	1.696	-0.883
H18	-1.639	1.696	0.883
H19	-2.161	4.012	0.000
H20	-0.618	4.039	0.891
H21	-0.618	4.039	-0.891

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		1.4110	2.4462	2.8157	2.4341	1.4181	2.5653	3.4309	4.8021	1.0943	2.1722	3.4374	3.9090	3.4275	2.7095	3.4135	3.8178	3.2054	5.5479	4.9152	5.3381
C2	1.4110		1.4118	2.4393	2.8157	2.4621	3.8664	4.6674	6.1192	2.1714	1.0932	2.1774	3.4321	3.9100	4.0978	4.5948	4.8486	4.3817	6.8002	6.3003	6.6362
C3	2.4462	1.4118		1.4118	2.4462	2.8497	4.3799	5.1814	6.6865	3.4348	2.1761	1.0928	2.1761	3.4348	4.8718	4.8718	5.0861	5.0861	7.3519	7.0508	7.0508
C4	2.8157	2.4393	1.4118		1.4110	2.4621	3.8664	4.6674	6.1192	3.9100	3.4321	2.1774	1.0932	2.1714	4.5948	4.0978	4.3817	4.8486	6.8002	6.6362	6.3003
C5	2.4341	2.8157	2.4462	1.4110		1.4181	2.5653	3.4309	4.8021	3.4275	3.9090	3.4374	2.1722	1.0943	3.4135	2.7095	3.2054	3.8178	5.5479	5.3381	4.9152
C6	1.4181	2.4621	2.8497	2.4621	1.4181		1.5305	2.5845	3.9641	2.1751	3.4481	3.9425	3.4481	2.1751	2.1679	2.1679	2.8091	2.8091	4.7826	4.2880	4.2880
C7	2.5653	3.8664	4.3799	3.8664	2.5653	1.5305		1.5603	2.5937	2.7641	4.7364	5.4727	4.7364	2.7641	1.1055	1.1055	2.1858	2.1858	3.5541	2.8617	2.8617
C8	3.4309	4.6674	5.1814	4.6674	3.4309	2.5845	1.5603		1.5492	3.4949	5.4694	6.2368	5.4694	3.4949	2.1830	2.1830	1.1055	1.1055	2.2053	2.2037	2.2037
C9	4.8021	6.1192	6.6865	6.1192	4.8021	3.9641	2.5937	1.5492		4.6715	6.8740	7.7554	6.8740	4.6715	2.8102	2.8102	2.1864	2.1864	1.1030	1.1041	1.1041
H10	1.0943	2.1714	3.4348	3.9100	3.4275	2.1751	2.7641	3.4949	4.6715		2.4951	4.3377	5.0032	4.3344	2.5088	3.7376	4.1378	3.0761	5.3980	4.5584	5.3385
H11	2.1722	1.0932	2.1761	3.4321	3.9090	3.4481	4.7364	5.4694	6.8740	2.4951		2.5101	4.3390	5.0032	4.7965	5.5399	5.7364	5.0239	7.5149	6.9460	7.4817
H12	3.4374	2.1774	1.0928	2.1774	3.4374	3.9425	5.4727	6.2368	7.7554	4.3377	2.5101		2.5101	4.3377	5.9447	5.9447	6.0896	6.0896	8.3863	8.1265	8.1265
H13	3.9090	3.4321	2.1761	1.0932	2.1722	3.4481	4.7364	5.4694	6.8740	5.0032	4.3390	2.5101		2.4951	5.5399	4.7965	5.0239	5.7364	7.5149	7.4817	6.9460
H14	3.4275	3.9100	3.4348	2.1714	1.0943	2.1751	2.7641	3.4949	4.6715	4.3344	5.0032	4.3377	2.4951		3.7376	2.5088	3.0761	4.1378	5.3980	5.3385	4.5584
H15	2.7095	4.0978	4.8718	4.5948	3.4135	2.1679	1.1055	2.1830	2.8102	2.5088	4.7965	5.9447	5.5399	3.7376		1.7708	3.0908	2.5346	3.8237	2.6305	3.1739
H16	3.4135	4.5948	4.8718	4.0978	2.7095	2.1679	1.1055	2.1830	2.8102	3.7376	5.5399	5.9447	4.7965	2.5088	1.7708		2.5346	3.0908	3.8237	3.1739	2.6305
H17	3.8178	4.8486	5.0861	4.3817	3.2054	2.8091	2.1858	1.1055	2.1864	4.1378	5.7364	6.0896	5.0239	3.0761	3.0908	2.5346		1.7670	2.5330	3.1106	2.5551
H18	3.2054	4.3817	5.0861	4.8486	3.8178	2.8091	2.1858	1.1055	2.1864	3.0761	5.0239	6.0896	5.7364	4.1378	2.5346	3.0908	1.7670		2.5330	2.5551	3.1106
H19	5.5479	6.8002	7.3519	6.8002	5.5479	4.7826	3.5541	2.2053	1.1030	5.3980	7.5149	8.3863	7.5149	5.3980	3.8237	3.8237	2.5330	2.5330		1.7817	1.7817
H20	4.9152	6.3003	7.0508	6.6362	5.3381	4.2880	2.8617	2.2037	1.1041	4.5584	6.9460	8.1265	7.4817	5.3385	2.6305	3.1739	3.1106	2.5551	1.7817		1.7811
H21	5.3381	6.6362	7.0508	6.3003	4.9152	4.2880	2.8617	2.2037	1.1041	5.3385	7.4817	8.1265	6.9460	4.5584	3.1739	2.6305	2.5551	3.1106	1.7817	1.7811

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	120.132	C1	C2	H11	119.786
C1	C6	C5	118.243	C1	C6	C7	120.868
C2	C1	C6	120.984	C2	C1	H10	119.632
C2	C3	C4	119.524	C2	C3	H12	120.238
C3	C2	H11	120.082	C3	C4	C5	120.132
C3	C4	H13	120.082	C4	C3	H12	120.238
C4	C5	C6	120.984	C4	C5	H14	119.632
C5	C4	H13	119.786	C5	C6	C7	120.868
C6	C1	H10	119.383	C6	C5	H14	119.383
C6	C7	C8	113.470	C6	C7	H15	109.596
C6	C7	H16	109.596	C7	C8	C9	113.050
C7	C8	H17	108.962	C7	C8	H18	108.962
C8	C7	H15	108.750	C8	C7	H16	108.750
C8	C9	H19	111.398	C8	C9	H20	111.205
C8	C9	H21	111.205	C9	C8	H17	109.761
C9	C8	H18	109.761	H15	C7	H16	106.431
H17	C8	H18	106.103	H19	C9	H20	107.658
H19	C9	H21	107.658	H20	C9	H21	107.529

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.132
2	C	-0.097
3	C	-0.094
4	C	-0.097
5	C	-0.132
6	C	0.140
7	C	-0.292
8	C	-0.192
9	C	-0.365
10	H	0.089
11	H	0.093
12	H	0.092
13	H	0.093
14	H	0.089
15	H	0.112
16	H	0.112
17	H	0.114
18	H	0.114
19	H	0.118
20	H	0.118
21	H	0.118

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

	x	y	z	Total
	-0.116	0.335	0.000	0.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.395	-0.150	0.000
y	-0.150	-52.339	0.000
z	0.000	0.000	-51.972

Traceless
	x	y	z
x	-6.240	-0.150	0.000
y	-0.150	2.845	0.000
z	0.000	0.000	3.395

Polar
3z²-r²	6.790
x²-y²	-6.056
xy	-0.150
xz	0.000
yz	0.000

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

	x	y	z
x	7.595	-1.091	0.000
y	-1.091	18.529	0.000
z	0.000	0.000	14.375

<r²> (average value of r²) Å²

<r²>	450.060
(<r²>)^1/2	21.215

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

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