CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-350.090264
Energy at 298.15K	-350.102799
HF Energy	-350.090264
Nuclear repulsion energy	411.413378

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3083	16.50
2	A'	3184	3062	4.87
3	A'	3169	3047	9.59
4	A'	3121	3000	30.86
5	A'	3042	2925	57.19
6	A'	3037	2920	22.98
7	A'	3030	2913	5.30
8	A'	1658	1594	6.49
9	A'	1529	1470	13.91
10	A'	1502	1444	4.98
11	A'	1487	1429	0.12
12	A'	1476	1419	0.40
13	A'	1401	1347	0.95
14	A'	1374	1321	1.68
15	A'	1303	1253	2.00
16	A'	1229	1181	1.19
17	A'	1200	1154	0.14
18	A'	1111	1068	7.10
19	A'	1059	1018	2.02
20	A'	1054	1013	0.79
21	A'	1013	974	0.28
22	A'	992	954	0.07
23	A'	929	893	0.25
24	A'	902	867	1.65
25	A'	826	794	0.92
26	A'	768	739	24.95
27	A'	720	692	25.31
28	A'	593	570	3.79
29	A'	507	488	5.42
30	A'	308	296	0.05
31	A'	276	265	0.49
32	A'	103	99	0.21
33	A"	3193	3070	33.19
34	A"	3170	3048	5.16
35	A"	3116	2996	47.66
36	A"	3088	2969	13.41
37	A"	3066	2948	0.53
38	A"	1636	1573	0.98
39	A"	1492	1434	4.01
40	A"	1482	1425	8.74
41	A"	1364	1311	0.15
42	A"	1346	1294	0.54
43	A"	1315	1264	0.17
44	A"	1244	1196	0.23
45	A"	1177	1132	0.03
46	A"	1122	1078	4.55
47	A"	1067	1026	0.68
48	A"	961	924	0.01
49	A"	871	838	0.59
50	A"	863	830	0.18
51	A"	740	711	1.69
52	A"	627	603	0.02
53	A"	412	396	0.00
54	A"	340	327	0.05
55	A"	241	231	0.01
56	A"	88	85	0.01
57	A"	35	34	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40581.5 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 39015.1 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 B3PW91/6-31G(2df,p)

A	B	C
0.14650	0.02849	0.02549

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.745	1.199
C2	0.387	-2.137	1.202
C3	0.387	-2.838	0.000
C4	0.387	-2.137	-1.202
C5	0.387	-0.745	-1.199
C6	0.386	-0.029	0.000
C7	0.349	1.480	0.000
C8	-1.080	2.041	0.000
C9	-1.113	3.568	0.000
H10	0.393	-0.205	2.143
H11	0.393	-2.674	2.146
H12	0.390	-3.924	0.000
H13	0.393	-2.674	-2.146
H14	0.393	-0.205	-2.143
H15	0.883	1.860	0.880
H16	0.883	1.860	-0.880
H17	-1.615	1.656	-0.877
H18	-1.615	1.656	0.877
H19	-2.142	3.943	0.000
H20	-0.610	3.975	0.884
H21	-0.610	3.975	-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		1.3915	2.4122	2.7755	2.3984	1.3969	2.5276	3.3697	4.7218	1.0875	2.1488	3.3975	3.8618	3.3857	2.6711	3.3696	3.7530	3.1432	5.4597	4.8346	5.2548
C2	1.3915		1.3919	2.4045	2.7755	2.4266	3.8110	4.5883	6.0202	2.1485	1.0863	2.1541	3.3914	3.8630	4.0402	4.5335	4.7662	4.3012	6.6931	6.2006	6.5344
C3	2.4122	1.3919		1.3919	2.4122	2.8093	4.3178	5.0950	6.5796	3.3950	2.1526	1.0859	2.1526	3.3950	4.8055	4.8055	4.9974	4.9974	7.2368	6.9421	6.9421
C4	2.7755	2.4045	1.3919		1.3915	2.4266	3.8110	4.5883	6.0202	3.8630	3.3914	2.1541	1.0863	2.1485	4.5335	4.0402	4.3012	4.7662	6.6931	6.5344	6.2006
C5	2.3984	2.7755	2.4122	1.3915		1.3969	2.5276	3.3697	4.7218	3.3857	3.8618	3.3975	2.1488	1.0875	3.3696	2.6711	3.1432	3.7530	5.4597	5.2548	4.8346
C6	1.3969	2.4266	2.8093	2.4266	1.3969		1.5088	2.5366	3.8970	2.1504	3.4064	3.8952	3.4064	2.1504	2.1421	2.1421	2.7590	2.7590	4.7076	4.2194	4.2194
C7	2.5276	3.8110	4.3178	3.8110	2.5276	1.5088		1.5358	2.5499	2.7264	4.6755	5.4037	4.6755	2.7264	1.0970	1.0970	2.1583	2.1583	3.5031	2.8157	2.8157
C8	3.3697	4.5883	5.0950	4.5883	3.3697	2.5366	1.5358		1.5275	3.4366	5.3859	6.1437	5.3859	3.4366	2.1590	2.1590	1.0968	1.0968	2.1777	2.1777	2.1777
C9	4.7218	6.0202	6.5796	6.0202	4.7218	3.8970	2.5499	1.5275		4.5937	6.7705	7.6416	6.7705	4.5937	2.7709	2.7709	2.1625	2.1625	1.0945	1.0956	1.0956
H10	1.0875	2.1485	3.3950	3.8630	3.3857	2.1504	2.7264	3.4366	4.5937		2.4688	4.2922	4.9493	4.2864	2.4702	3.6935	4.0766	3.0170	5.3126	4.4795	5.2577
H11	2.1488	1.0863	2.1526	3.3914	3.8618	3.4064	4.6755	5.3859	6.7705	2.4688		2.4838	4.2927	4.9493	4.7331	5.4730	5.6498	4.9389	7.4033	6.8416	7.3754
H12	3.3975	2.1541	1.0859	2.1541	3.3975	3.8952	5.4037	6.1437	7.6416	4.2922	2.4838		2.4838	4.2922	5.8712	5.8712	5.9940	5.9940	8.2640	8.0109	8.0109
H13	3.8618	3.3914	2.1526	1.0863	2.1488	3.4064	4.6755	5.3859	6.7705	4.9493	4.2927	2.4838		2.4688	5.4730	4.7331	4.9389	5.6498	7.4033	7.3754	6.8416
H14	3.3857	3.8630	3.3950	2.1485	1.0875	2.1504	2.7264	3.4366	4.5937	4.2864	4.9493	4.2922	2.4688		3.6935	2.4702	3.0170	4.0766	5.3126	5.2577	4.4795
H15	2.6711	4.0402	4.8055	4.5335	3.3696	2.1421	1.0970	2.1590	2.7709	2.4702	4.7331	5.8712	5.4730	3.6935		1.7591	3.0606	2.5065	3.7765	2.5888	3.1324
H16	3.3696	4.5335	4.8055	4.0402	2.6711	2.1421	1.0970	2.1590	2.7709	3.6935	5.4730	5.8712	4.7331	2.4702	1.7591		2.5065	3.0606	3.7765	3.1324	2.5888
H17	3.7530	4.7662	4.9974	4.3012	3.1432	2.7590	2.1583	1.0968	2.1625	4.0766	5.6498	5.9940	4.9389	3.0170	3.0606	2.5065		1.7535	2.5047	3.0802	2.5273
H18	3.1432	4.3012	4.9974	4.7662	3.7530	2.7590	2.1583	1.0968	2.1625	3.0170	4.9389	5.9940	5.6498	4.0766	2.5065	3.0606	1.7535		2.5047	2.5273	3.0802
H19	5.4597	6.6931	7.2368	6.6931	5.4597	4.7076	3.5031	2.1777	1.0945	5.3126	7.4033	8.2640	7.4033	5.3126	3.7765	3.7765	2.5047	2.5047		1.7691	1.7691
H20	4.8346	6.2006	6.9421	6.5344	5.2548	4.2194	2.8157	2.1777	1.0956	4.4795	6.8416	8.0109	7.3754	5.2577	2.5888	3.1324	3.0802	2.5273	1.7691		1.7678
H21	5.2548	6.5344	6.9421	6.2006	4.8346	4.2194	2.8157	2.1777	1.0956	5.2577	7.3754	8.0109	6.8416	4.4795	3.1324	2.5888	2.5273	3.0802	1.7691	1.7678

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	120.139	C1	C2	H11	119.772
C1	C6	C5	118.297	C1	C6	C7	120.843
C2	C1	C6	120.976	C2	C1	H10	119.646
C2	C3	C4	119.473	C2	C3	H12	120.263
C3	C2	H11	120.088	C3	C4	C5	120.139
C3	C4	H13	120.088	C4	C3	H12	120.263
C4	C5	C6	120.976	C4	C5	H14	119.646
C5	C4	H13	119.772	C5	C6	C7	120.843
C6	C1	H10	119.377	C6	C5	H14	119.377
C6	C7	C8	112.843	C6	C7	H15	109.565
C6	C7	H16	109.565	C7	C8	C9	112.690
C7	C8	H17	108.997	C7	C8	H18	108.997
C8	C7	H15	109.039	C8	C7	H16	109.039
C8	C9	H19	111.239	C8	C9	H20	111.174
C8	C9	H21	111.174	C9	C8	H17	109.896
C9	C8	H18	109.896	H15	C7	H16	106.594
H17	C8	H18	106.147	H19	C9	H20	107.758
H19	C9	H21	107.758	H20	C9	H21	107.564

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.121
3	C	-0.148
4	C	-0.121
5	C	-0.211
6	C	0.298
7	C	-0.349
8	C	-0.212
9	C	-0.445
10	H	0.115
11	H	0.122
12	H	0.123
13	H	0.122
14	H	0.115
15	H	0.127
16	H	0.127
17	H	0.128
18	H	0.128
19	H	0.138
20	H	0.137
21	H	0.137

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

	x	y	z	Total
	-0.123	0.325	0.000	0.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.533	-0.077	0.000
y	-0.077	-51.454	0.000
z	0.000	0.000	-50.640

Traceless
	x	y	z
x	-6.486	-0.077	0.000
y	-0.077	2.632	0.000
z	0.000	0.000	3.854

Polar
3z²-r²	7.707
x²-y²	-6.079
xy	-0.077
xz	0.000
yz	0.000

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

	x	y	z
x	8.584	-1.084	0.000
y	-1.084	18.574	0.000
z	0.000	0.000	14.351

<r²> (average value of r²) Å²

<r²>	437.754
(<r²>)^1/2	20.923

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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