CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-350.209628
Energy at 298.15K	-350.222230
HF Energy	-350.209628
Nuclear repulsion energy	409.357834

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3101	18.08
2	A'	3175	3080	6.50
3	A'	3160	3065	10.34
4	A'	3099	3006	35.63
5	A'	3025	2934	68.74
6	A'	3022	2932	24.38
7	A'	3016	2926	1.73
8	A'	1657	1607	6.44
9	A'	1525	1480	11.75
10	A'	1483	1438	4.21
11	A'	1467	1423	0.06
12	A'	1458	1415	0.49
13	A'	1396	1354	0.35
14	A'	1372	1331	2.05
15	A'	1300	1261	3.79
16	A'	1225	1188	1.37
17	A'	1192	1157	0.14
18	A'	1107	1073	5.16
19	A'	1053	1022	3.02
20	A'	1048	1017	0.36
21	A'	1014	984	0.26
22	A'	1007	977	0.03
23	A'	933	905	0.26
24	A'	899	872	1.35
25	A'	825	800	0.60
26	A'	765	742	20.84
27	A'	718	696	25.95
28	A'	597	579	3.45
29	A'	510	494	6.07
30	A'	310	301	0.04
31	A'	279	270	0.45
32	A'	104	101	0.24
33	A"	3184	3088	37.34
34	A"	3162	3067	4.98
35	A"	3093	3001	57.49
36	A"	3068	2976	15.46
37	A"	3046	2954	0.11
38	A"	1635	1586	0.88
39	A"	1480	1436	3.39
40	A"	1468	1424	7.73
41	A"	1360	1319	0.18
42	A"	1345	1304	0.59
43	A"	1309	1270	0.20
44	A"	1237	1200	0.19
45	A"	1169	1134	0.05
46	A"	1117	1083	4.61
47	A"	1064	1032	0.98
48	A"	984	954	0.01
49	A"	873	846	0.69
50	A"	860	834	0.06
51	A"	750	728	1.31
52	A"	633	614	0.03
53	A"	416	403	0.00
54	A"	346	336	0.06
55	A"	248	240	0.00
56	A"	89	86	0.01
57	A"	41	39	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40455.4 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 39241.8 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 B3LYP/cc-pVDZ

A	B	C
0.14528	0.02820	0.02522

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.750	1.206
C2	0.388	-2.149	1.209
C3	0.388	-2.855	0.000
C4	0.388	-2.149	-1.209
C5	0.388	-0.750	-1.206
C6	0.387	-0.029	0.000
C7	0.348	1.486	0.000
C8	-1.084	2.057	0.000
C9	-1.114	3.589	0.000
H10	0.394	-0.208	2.156
H11	0.393	-2.690	2.159
H12	0.391	-3.948	0.000
H13	0.393	-2.690	-2.159
H14	0.394	-0.208	-2.156
H15	0.886	1.868	0.885
H16	0.886	1.868	-0.885
H17	-1.624	1.672	-0.883
H18	-1.624	1.672	0.883
H19	-2.148	3.969	0.000
H20	-0.605	3.998	0.890
H21	-0.605	3.998	-0.890

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		1.3992	2.4256	2.7904	2.4114	1.4049	2.5411	3.3909	4.7471	1.0943	2.1616	3.4174	3.8837	3.4053	2.6845	3.3872	3.7783	3.1652	5.4916	4.8610	5.2839
C2	1.3992		1.3995	2.4172	2.7904	2.4406	3.8315	4.6170	6.0532	2.1603	1.0933	2.1669	3.4105	3.8847	4.0612	4.5574	4.7981	4.3306	6.7327	6.2350	6.5709
C3	2.4256	1.3995		1.3995	2.4256	2.8259	4.3414	5.1271	6.6162	3.4140	2.1650	1.0929	2.1650	3.4140	4.8310	4.8310	5.0314	5.0314	7.2800	6.9811	6.9811
C4	2.7904	2.4172	1.3995		1.3992	2.4406	3.8315	4.6170	6.0532	3.8847	3.4105	2.1669	1.0933	2.1603	4.5574	4.0612	4.3306	4.7981	6.7327	6.5709	6.2350
C5	2.4114	2.7904	2.4256	1.3992		1.4049	2.5411	3.3909	4.7471	3.4053	3.8837	3.4174	2.1616	1.0943	3.3872	2.6845	3.1652	3.7783	5.4916	5.2839	4.8610
C6	1.4049	2.4406	2.8259	2.4406	1.4049		1.5158	2.5520	3.9165	2.1636	3.4268	3.9189	3.4268	2.1636	2.1520	2.1520	2.7777	2.7777	4.7340	4.2415	4.2415
C7	2.5411	3.8315	4.3414	3.8315	2.5411	1.5158		1.5415	2.5606	2.7426	4.7017	5.4343	4.7017	2.7426	1.1036	1.1036	2.1688	2.1688	3.5205	2.8298	2.8298
C8	3.3909	4.6170	5.1271	4.6170	3.3909	2.5520	1.5415		1.5326	3.4585	5.4198	6.1828	5.4198	3.4585	2.1680	2.1680	1.1042	1.1042	2.1887	2.1884	2.1884
C9	4.7471	6.0532	6.6162	6.0532	4.7471	3.9165	2.5606	1.5326		4.6192	6.8086	7.6853	6.8086	4.6192	2.7825	2.7825	2.1716	2.1716	1.1019	1.1032	1.1032
H10	1.0943	2.1603	3.4140	3.8847	3.4053	2.1636	2.7426	3.4585	4.6192		2.4824	4.3169	4.9780	4.3123	2.4838	3.7147	4.1037	3.0377	5.3441	4.5045	5.2881
H11	2.1616	1.0933	2.1650	3.4105	3.8837	3.4268	4.7017	5.4198	6.8086	2.4824		2.4983	4.3174	4.9780	4.7588	5.5032	5.6873	4.9722	7.4476	6.8802	7.4175
H12	3.4174	2.1669	1.0929	2.1669	3.4174	3.9189	5.4343	6.1828	7.6853	4.3169	2.4983		2.4983	4.3169	5.9037	5.9037	6.0346	6.0346	8.3142	8.0571	8.0571
H13	3.8837	3.4105	2.1650	1.0933	2.1616	3.4268	4.7017	5.4198	6.8086	4.9780	4.3174	2.4983		2.4824	5.5032	4.7588	4.9722	5.6873	7.4476	7.4175	6.8802
H14	3.4053	3.8847	3.4140	2.1603	1.0943	2.1636	2.7426	3.4585	4.6192	4.3123	4.9780	4.3169	2.4824		3.7147	2.4838	3.0377	4.1037	5.3441	5.2881	4.5045
H15	2.6845	4.0612	4.8310	4.5574	3.3872	2.1520	1.1036	2.1680	2.7825	2.4838	4.7588	5.9037	5.5032	3.7147		1.7693	3.0765	2.5182	3.7951	2.6000	3.1478
H16	3.3872	4.5574	4.8310	4.0612	2.6845	2.1520	1.1036	2.1680	2.7825	3.7147	5.5032	5.9037	4.7588	2.4838	1.7693		2.5182	3.0765	3.7951	3.1478	2.6000
H17	3.7783	4.7981	5.0314	4.3306	3.1652	2.7777	2.1688	1.1042	2.1716	4.1037	5.6873	6.0346	4.9722	3.0377	3.0765	2.5182		1.7654	2.5166	3.0969	2.5396
H18	3.1652	4.3306	5.0314	4.7981	3.7783	2.7777	2.1688	1.1042	2.1716	3.0377	4.9722	6.0346	5.6873	4.1037	2.5182	3.0765	1.7654		2.5166	2.5396	3.0969
H19	5.4916	6.7327	7.2800	6.7327	5.4916	4.7340	3.5205	2.1887	1.1019	5.3441	7.4476	8.3142	7.4476	5.3441	3.7951	3.7951	2.5166	2.5166		1.7807	1.7807
H20	4.8610	6.2350	6.9811	6.5709	5.2839	4.2415	2.8298	2.1884	1.1032	4.5045	6.8802	8.0571	7.4175	5.2881	2.6000	3.1478	3.0969	2.5396	1.7807		1.7794
H21	5.2839	6.5709	6.9811	6.2350	4.8610	4.2415	2.8298	2.1884	1.1032	5.2881	7.4175	8.0571	6.8802	4.5045	3.1478	2.6000	2.5396	3.0969	1.7807	1.7794

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	120.157	C1	C2	H11	119.778
C1	C6	C5	118.229	C1	C6	C7	120.876
C2	C1	C6	121.005	C2	C1	H10	119.582
C2	C3	C4	119.447	C2	C3	H12	120.276
C3	C2	H11	120.065	C3	C4	C5	120.157
C3	C4	H13	120.065	C4	C3	H12	120.276
C4	C5	C6	121.005	C4	C5	H14	119.582
C5	C4	H13	119.778	C5	C6	C7	120.876
C6	C1	H10	119.412	C6	C5	H14	119.412
C6	C7	C8	113.174	C6	C7	H15	109.473
C6	C7	H16	109.473	C7	C8	C9	112.810
C7	C8	H17	109.001	C7	C8	H18	109.001
C8	C7	H15	108.972	C8	C7	H16	108.972
C8	C9	H19	111.308	C8	C9	H20	111.210
C8	C9	H21	111.210	C9	C8	H17	109.828
C9	C8	H18	109.828	H15	C7	H16	106.560
H17	C8	H18	106.148	H19	C9	H20	107.713
H19	C9	H21	107.713	H20	C9	H21	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	0.040
3	C	0.028
4	C	0.040
5	C	0.021
6	C	-0.049
7	C	0.062
8	C	-0.031
9	C	-0.008
10	H	-0.049
11	H	-0.032
12	H	-0.033
13	H	-0.032
14	H	-0.049
15	H	0.002
16	H	0.002
17	H	0.009
18	H	0.009
19	H	0.015
20	H	0.017
21	H	0.017

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

	x	y	z	Total
	-0.128	0.341	0.000	0.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.809	-0.111	0.000
y	-0.111	-52.765	0.000
z	0.000	0.000	-52.118

Traceless
	x	y	z
x	-6.368	-0.111	0.000
y	-0.111	2.698	0.000
z	0.000	0.000	3.670

Polar
3z²-r²	7.339
x²-y²	-6.044
xy	-0.111
xz	0.000
yz	0.000

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

	x	y	z
x	8.560	-1.089	0.000
y	-1.089	19.125	0.000
z	0.000	0.000	14.841

<r²> (average value of r²) Å²

<r²>	442.815
(<r²>)^1/2	21.043

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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