CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-350.187502
Energy at 298.15K	-350.200144
HF Energy	-350.187502
Nuclear repulsion energy	412.658027

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3084	14.07
2	A'	3207	3063	3.80
3	A'	3192	3048	9.46
4	A'	3133	2992	35.11
5	A'	3063	2925	54.68
6	A'	3054	2917	25.02
7	A'	3053	2915	10.70
8	A'	1680	1605	8.29
9	A'	1549	1479	14.87
10	A'	1520	1452	10.64
11	A'	1508	1440	0.48
12	A'	1500	1433	0.31
13	A'	1423	1359	3.31
14	A'	1396	1333	0.72
15	A'	1321	1262	0.32
16	A'	1241	1185	0.25
17	A'	1222	1167	0.21
18	A'	1124	1073	6.99
19	A'	1066	1018	4.34
20	A'	1060	1013	0.38
21	A'	1029	983	0.07
22	A'	1006	960	0.04
23	A'	938	896	0.60
24	A'	909	868	1.93
25	A'	836	798	0.62
26	A'	765	731	36.90
27	A'	711	679	40.17
28	A'	605	578	4.55
29	A'	512	489	9.86
30	A'	316	302	0.01
31	A'	281	268	0.77
32	A'	100	96	0.40
33	A"	3216	3072	26.89
34	A"	3192	3049	5.84
35	A"	3129	2988	60.38
36	A"	3107	2967	9.62
37	A"	3087	2948	0.37
38	A"	1658	1583	1.17
39	A"	1506	1438	3.12
40	A"	1501	1434	11.82
41	A"	1375	1314	0.38
42	A"	1344	1284	0.19
43	A"	1329	1269	0.25
44	A"	1256	1200	0.24
45	A"	1193	1139	0.07
46	A"	1135	1084	5.66
47	A"	1082	1034	1.59
48	A"	991	946	0.02
49	A"	891	850	0.75
50	A"	868	829	0.02
51	A"	757	723	1.12
52	A"	642	613	0.05
53	A"	415	397	0.00
54	A"	355	339	0.08
55	A"	243	232	0.00
56	A"	91	87	0.02
57	A"	23	22	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40967.0 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 39123.5 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 wB97X-D/TZVP

A	B	C
0.14646	0.02874	0.02573

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.403	-0.735	1.194
C2	0.403	-2.122	1.198
C3	0.402	-2.820	0.000
C4	0.403	-2.122	-1.198
C5	0.403	-0.735	-1.194
C6	0.401	-0.022	0.000
C7	0.342	1.483	0.000
C8	-1.096	2.013	0.000
C9	-1.161	3.536	0.000
H10	0.406	-0.196	2.135
H11	0.406	-2.659	2.138
H12	0.404	-3.903	0.000
H13	0.406	-2.659	-2.138
H14	0.406	-0.196	-2.135
H15	0.867	1.873	0.877
H16	0.867	1.873	-0.877
H17	-1.619	1.616	-0.875
H18	-1.619	1.616	0.875
H19	-2.193	3.890	0.000
H20	-0.665	3.949	0.882
H21	-0.665	3.949	-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		1.3865	2.4027	2.7649	2.3889	1.3913	2.5203	3.3503	4.7023	1.0845	2.1423	3.3853	3.8479	3.3731	2.6681	3.3631	3.7280	3.1173	5.4366	4.8145	5.2339
C2	1.3865		1.3864	2.3953	2.7649	2.4175	3.7991	4.5580	5.9904	2.1421	1.0831	2.1463	3.3789	3.8494	4.0343	4.5253	4.7281	4.2618	6.6568	6.1719	6.5053
C3	2.4027	1.3864		1.3864	2.4027	2.7983	4.3036	5.0597	6.5450	3.3833	2.1445	1.0828	2.1445	3.3833	4.7969	4.7969	4.9527	4.9527	7.1943	6.9091	6.9091
C4	2.7649	2.3953	1.3864		1.3865	2.4175	3.7991	4.5580	5.9904	3.8494	3.3789	2.1463	1.0831	2.1421	4.5253	4.0343	4.2618	4.7281	6.6568	6.5053	6.1719
C5	2.3889	2.7649	2.4027	1.3865		1.3913	2.5203	3.3503	4.7023	3.3731	3.8479	3.3853	2.1423	1.0845	3.3631	2.6681	3.1173	3.7280	5.4366	5.2339	4.8145
C6	1.3913	2.4175	2.7983	2.4175	1.3913		1.5061	2.5262	3.8853	2.1423	3.3948	3.8811	3.3948	2.1423	2.1392	2.1392	2.7440	2.7440	4.6939	4.2050	4.2050
C7	2.5203	3.7991	4.3036	3.7991	2.5203	1.5061		1.5327	2.5439	2.7169	4.6614	5.3864	4.6614	2.7169	1.0940	1.0940	2.1514	2.1514	3.4957	2.8060	2.8060
C8	3.3503	4.5580	5.0597	4.5580	3.3503	2.5262	1.5327		1.5242	3.4194	5.3525	6.1031	5.3525	3.4194	2.1544	2.1544	1.0936	1.0936	2.1742	2.1706	2.1706
C9	4.7023	5.9904	6.5450	5.9904	4.7023	3.8853	2.5439	1.5242		4.5756	6.7375	7.6014	6.7375	4.5756	2.7649	2.7649	2.1585	2.1585	1.0914	1.0927	1.0927
H10	1.0845	2.1421	3.3833	3.8494	3.3731	2.1423	2.7169	3.4194	4.5756		2.4627	4.2781	4.9324	4.2704	2.4645	3.6833	4.0551	2.9951	5.2921	4.4604	5.2373
H11	2.1423	1.0831	2.1445	3.3789	3.8479	3.3948	4.6614	5.3525	6.7375	2.4627		2.4742	4.2768	4.9324	4.7261	5.4626	5.6084	4.8958	7.3627	6.8104	7.3435
H12	3.3853	2.1463	1.0828	2.1463	3.3853	3.8811	5.3864	6.1031	7.6014	4.2781	2.4742		2.4742	4.2781	5.8604	5.8604	5.9431	5.9431	8.2144	7.9732	7.9732
H13	3.8479	3.3789	2.1445	1.0831	2.1423	3.3948	4.6614	5.3525	6.7375	4.9324	4.2768	2.4742		2.4627	5.4626	4.7261	4.8958	5.6084	7.3627	7.3435	6.8104
H14	3.3731	3.8494	3.3833	2.1421	1.0845	2.1423	2.7169	3.4194	4.5756	4.2704	4.9324	4.2781	2.4627		3.6833	2.4645	2.9951	4.0551	5.2921	5.2373	4.4604
H15	2.6681	4.0343	4.7969	4.5253	3.3631	2.1392	1.0940	2.1544	2.7649	2.4645	4.7261	5.8604	5.4626	3.6833		1.7547	3.0518	2.4986	3.7683	2.5802	3.1230
H16	3.3631	4.5253	4.7969	4.0343	2.6681	2.1392	1.0940	2.1544	2.7649	3.6833	5.4626	5.8604	4.7261	2.4645	1.7547		2.4986	3.0518	3.7683	3.1230	2.5802
H17	3.7280	4.7281	4.9527	4.2618	3.1173	2.7440	2.1514	1.0936	2.1585	4.0551	5.6084	5.9431	4.8958	2.9951	3.0518	2.4986		1.7501	2.5030	3.0719	2.5197
H18	3.1173	4.2618	4.9527	4.7281	3.7280	2.7440	2.1514	1.0936	2.1585	2.9951	4.8958	5.9431	5.6084	4.0551	2.4986	3.0518	1.7501		2.5030	2.5197	3.0719
H19	5.4366	6.6568	7.1943	6.6568	5.4366	4.6939	3.4957	2.1742	1.0914	5.2921	7.3627	8.2144	7.3627	5.2921	3.7683	3.7683	2.5030	2.5030		1.7647	1.7647
H20	4.8145	6.1719	6.9091	6.5053	5.2339	4.2050	2.8060	2.1706	1.0927	4.4604	6.8104	7.9732	7.3435	5.2373	2.5802	3.1230	3.0719	2.5197	1.7647		1.7643
H21	5.2339	6.5053	6.9091	6.1719	4.8145	4.2050	2.8060	2.1706	1.0927	5.2373	7.3435	7.9732	6.8104	4.4604	3.1230	2.5802	2.5197	3.0719	1.7647	1.7643

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	120.115	C1	C2	H11	119.833
C1	C6	C5	118.295	C1	C6	C7	120.828
C2	C1	C6	120.984	C2	C1	H10	119.707
C2	C3	C4	119.507	C2	C3	H12	120.246
C3	C2	H11	120.052	C3	C4	C5	120.115
C3	C4	H13	120.052	C4	C3	H12	120.246
C4	C5	C6	120.984	C4	C5	H14	119.707
C5	C4	H13	119.833	C5	C6	C7	120.828
C6	C1	H10	119.309	C6	C5	H14	119.309
C6	C7	C8	112.471	C6	C7	H15	109.708
C6	C7	H16	109.708	C7	C8	C9	112.651
C7	C8	H17	108.852	C7	C8	H18	108.852
C8	C7	H15	109.071	C8	C7	H16	109.071
C8	C9	H19	111.379	C8	C9	H20	111.010
C8	C9	H21	111.010	C9	C8	H17	109.996
C9	C8	H18	109.996	H15	C7	H16	106.638
H17	C8	H18	106.281	H19	C9	H20	107.803
H19	C9	H21	107.803	H20	C9	H21	107.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.096
3	C	-0.144
4	C	-0.096
5	C	-0.206
6	C	0.187
7	C	-0.346
8	C	-0.204
9	C	-0.359
10	H	0.122
11	H	0.120
12	H	0.123
13	H	0.120
14	H	0.122
15	H	0.136
16	H	0.136
17	H	0.118
18	H	0.118
19	H	0.130
20	H	0.113
21	H	0.113

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

	x	y	z	Total
	-0.162	0.358	0.000	0.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.387	-0.141	0.000
y	-0.141	-52.394	0.000
z	0.000	0.000	-51.403

Traceless
	x	y	z
x	-7.488	-0.141	0.000
y	-0.141	3.001	0.000
z	0.000	0.000	4.487

Polar
3z²-r²	8.975
x²-y²	-6.992
xy	-0.141
xz	0.000
yz	0.000

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

	x	y	z
x	10.389	-1.041	0.000
y	-1.041	19.096	0.000
z	0.000	0.000	15.196

<r²> (average value of r²) Å²

<r²>	435.151
(<r²>)^1/2	20.860

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

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

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