CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-348.171333
Energy at 298.15K	-348.184140
HF Energy	-348.171333
Nuclear repulsion energy	411.621289

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3084	10.35
2	A'	3230	3061	4.07
3	A'	3215	3048	6.34
4	A'	3153	2989	27.81
5	A'	3100	2938	31.95
6	A'	3089	2927	9.55
7	A'	3077	2917	22.52
8	A'	1671	1583	5.72
9	A'	1575	1493	11.25
10	A'	1568	1486	15.16
11	A'	1562	1480	6.15
12	A'	1553	1472	2.74
13	A'	1469	1393	8.58
14	A'	1410	1337	1.17
15	A'	1358	1287	1.90
16	A'	1258	1192	0.08
17	A'	1254	1189	0.09
18	A'	1144	1085	16.29
19	A'	1078	1022	3.44
20	A'	1058	1003	0.02
21	A'	1054	999	0.44
22	A'	1045	990	0.09
23	A'	970	919	0.68
24	A'	913	865	1.67
25	A'	846	802	1.59
26	A'	794	753	24.59
27	A'	742	703	64.54
28	A'	625	592	5.95
29	A'	526	498	11.25
30	A'	322	305	0.03
31	A'	290	275	0.62
32	A'	103	97	0.55
33	A"	3239	3070	20.86
34	A"	3216	3048	2.71
35	A"	3163	2998	46.77
36	A"	3141	2977	0.03
37	A"	3124	2961	1.30
38	A"	1652	1566	1.88
39	A"	1570	1488	10.44
40	A"	1526	1447	11.27
41	A"	1422	1348	0.69
42	A"	1371	1300	0.17
43	A"	1339	1269	0.07
44	A"	1284	1217	0.12
45	A"	1240	1175	0.16
46	A"	1162	1101	5.67
47	A"	1103	1046	1.18
48	A"	1030	976	0.03
49	A"	918	870	1.65
50	A"	890	844	0.01
51	A"	772	732	3.15
52	A"	666	631	0.07
53	A"	428	406	0.00
54	A"	360	341	0.12
55	A"	242	229	0.01
56	A"	92	87	0.00
57	A"	41	39	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41648.0 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 39474.0 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 wB97X-D/3-21G*

A	B	C
0.14374	0.02879	0.02579

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.413	-0.728	1.201
C2	0.413	-2.120	1.203
C3	0.413	-2.820	0.000
C4	0.413	-2.120	-1.203
C5	0.413	-0.728	-1.201
C6	0.415	-0.015	0.000
C7	0.350	1.496	0.000
C8	-1.111	1.992	0.000
C9	-1.200	3.525	0.000
H10	0.413	-0.186	2.140
H11	0.414	-2.657	2.144
H12	0.414	-3.903	0.000
H13	0.414	-2.657	-2.144
H14	0.413	-0.186	-2.140
H15	0.866	1.894	0.883
H16	0.866	1.894	-0.883
H17	-1.622	1.584	-0.881
H18	-1.622	1.584	0.881
H19	-2.242	3.859	0.000
H20	-0.708	3.942	0.887
H21	-0.708	3.942	-0.887

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		1.3918	2.4124	2.7779	2.4017	1.3965	2.5284	3.3406	4.7043	1.0849	2.1476	3.3949	3.8613	3.3850	2.6796	3.3799	3.7171	3.0962	5.4346	4.8124	5.2363
C2	1.3918		1.3923	2.4064	2.7779	2.4243	3.8114	4.5467	5.9926	2.1493	1.0834	2.1515	3.3899	3.8628	4.0518	4.5463	4.7116	4.2380	6.6519	6.1722	6.5088
C3	2.4124	1.3923		1.3923	2.4124	2.8051	4.3169	5.0473	6.5470	3.3945	2.1500	1.0831	2.1500	3.3945	4.8176	4.8176	4.9307	4.9307	7.1880	6.9112	6.9112
C4	2.7779	2.4064	1.3923		1.3918	2.4243	3.8114	4.5467	5.9926	3.8628	3.3899	2.1515	1.0834	2.1493	4.5463	4.0518	4.2380	4.7116	6.6519	6.5088	6.1722
C5	2.4017	2.7779	2.4124	1.3918		1.3965	2.5284	3.3406	4.7043	3.3850	3.8613	3.3949	2.1476	1.0849	3.3799	2.6796	3.0962	3.7171	5.4346	5.2363	4.8124
C6	1.3965	2.4243	2.8051	2.4243	1.3965		1.5127	2.5210	3.8911	2.1473	3.4026	3.8883	3.4026	2.1473	2.1513	2.1513	2.7353	2.7353	4.6982	4.2075	4.2075
C7	2.5284	3.8114	4.3169	3.8114	2.5284	1.5127		1.5430	2.5532	2.7229	4.6747	5.4000	4.6747	2.7229	1.0974	1.0974	2.1617	2.1617	3.5080	2.8082	2.8082
C8	3.3406	4.5467	5.0473	4.5467	3.3406	2.5210	1.5430		1.5361	3.4123	5.3417	6.0891	5.3417	3.4123	2.1675	2.1675	1.0968	1.0968	2.1838	2.1798	2.1798
C9	4.7043	5.9926	6.5470	5.9926	4.7043	3.8911	2.5532	1.5361		4.5772	6.7397	7.6018	6.7397	4.5772	2.7762	2.7762	2.1731	2.1731	1.0949	1.0962	1.0962
H10	1.0849	2.1493	3.3945	3.8628	3.3850	2.1473	2.7229	3.4123	4.5772		2.4718	4.2899	4.9462	4.2809	2.4718	3.6978	4.0495	2.9763	5.2909	4.4567	5.2397
H11	2.1476	1.0834	2.1500	3.3899	3.8613	3.4026	4.6747	5.3417	6.7397	2.4718		2.4796	4.2876	4.9462	4.7442	5.4848	5.5930	4.8712	7.3567	6.8107	7.3478
H12	3.3949	2.1515	1.0831	2.1515	3.3949	3.8883	5.4000	6.0891	7.6018	4.2899	2.4796		2.4796	4.2899	5.8816	5.8816	5.9188	5.9188	8.2049	7.9743	7.9743
H13	3.8613	3.3899	2.1500	1.0834	2.1476	3.4026	4.6747	5.3417	6.7397	4.9462	4.2876	2.4796		2.4718	5.4848	4.7442	4.8712	5.5930	7.3567	7.3478	6.8107
H14	3.3850	3.8628	3.3945	2.1493	1.0849	2.1473	2.7229	3.4123	4.5772	4.2809	4.9462	4.2899	2.4718		3.6978	2.4718	2.9763	4.0495	5.2909	5.2397	4.4567
H15	2.6796	4.0518	4.8176	4.5463	3.3799	2.1513	1.0974	2.1675	2.7762	2.4718	4.7442	5.8816	5.4848	3.6978		1.7668	3.0655	2.5070	3.7821	2.5826	3.1310
H16	3.3799	4.5463	4.8176	4.0518	2.6796	2.1513	1.0974	2.1675	2.7762	3.6978	5.4848	5.8816	4.7442	2.4718	1.7668		2.5070	3.0655	3.7821	3.1310	2.5826
H17	3.7171	4.7116	4.9307	4.2380	3.0962	2.7353	2.1617	1.0968	2.1731	4.0495	5.5930	5.9188	4.8712	2.9763	3.0655	2.5070		1.7614	2.5177	3.0852	2.5287
H18	3.0962	4.2380	4.9307	4.7116	3.7171	2.7353	2.1617	1.0968	2.1731	2.9763	4.8712	5.9188	5.5930	4.0495	2.5070	3.0655	1.7614		2.5177	2.5287	3.0852
H19	5.4346	6.6519	7.1880	6.6519	5.4346	4.6982	3.5080	2.1838	1.0949	5.2909	7.3567	8.2049	7.3567	5.2909	3.7821	3.7821	2.5177	2.5177		1.7740	1.7740
H20	4.8124	6.1722	6.9112	6.5088	5.2363	4.2075	2.8082	2.1798	1.0962	4.4567	6.8107	7.9743	7.3478	5.2397	2.5826	3.1310	3.0852	2.5287	1.7740		1.7735
H21	5.2363	6.5088	6.9112	6.1722	4.8124	4.2075	2.8082	2.1798	1.0962	5.2397	7.3478	7.9743	6.8107	4.4567	3.1310	2.5826	2.5287	3.0852	1.7740	1.7735

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	120.110	C1	C2	H11	119.850
C1	C6	C5	118.614	C1	C6	C7	120.657
C2	C1	C6	120.791	C2	C1	H10	119.894
C2	C3	C4	119.585	C2	C3	H12	120.207
C3	C2	H11	120.040	C3	C4	C5	120.110
C3	C4	H13	120.040	C4	C3	H12	120.207
C4	C5	C6	120.791	C4	C5	H14	119.894
C5	C4	H13	119.850	C5	C6	C7	120.657
C6	C1	H10	119.315	C6	C5	H14	119.315
C6	C7	C8	111.174	C6	C7	H15	109.995
C6	C7	H16	109.995	C7	C8	C9	112.030
C7	C8	H17	108.775	C7	C8	H18	108.775
C8	C7	H15	109.183	C8	C7	H16	109.183
C8	C9	H19	111.090	C8	C9	H20	110.700
C8	C9	H21	110.700	C9	C8	H17	110.134
C9	C8	H18	110.134	H15	C7	H16	107.219
H17	C8	H18	106.840	H19	C9	H20	108.127
H19	C9	H21	108.127	H20	C9	H21	107.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.216
3	C	-0.224
4	C	-0.216
5	C	-0.218
6	C	0.017
7	C	-0.457
8	C	-0.404
9	C	-0.612
10	H	0.210
11	H	0.217
12	H	0.217
13	H	0.217
14	H	0.210
15	H	0.215
16	H	0.215
17	H	0.215
18	H	0.215
19	H	0.210
20	H	0.205
21	H	0.205

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

	x	y	z	Total
	-0.176	0.334	0.000	0.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.517	-0.100	0.000
y	-0.100	-50.957	0.000
z	0.000	0.000	-50.313

Traceless
	x	y	z
x	-8.882	-0.100	0.000
y	-0.100	3.958	0.000
z	0.000	0.000	4.924

Polar
3z²-r²	9.848
x²-y²	-8.560
xy	-0.100
xz	0.000
yz	0.000

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

	x	y	z
x	6.701	-0.921	0.000
y	-0.921	16.584	0.000
z	0.000	0.000	13.224

<r²> (average value of r²) Å²

<r²>	434.557
(<r²>)^1/2	20.846

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

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