CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-350.160205
Energy at 298.15K	-350.172860
HF Energy	-350.160205
Nuclear repulsion energy	412.145955

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3080	17.95
2	A'	3197	3058	5.19
3	A'	3181	3043	10.26
4	A'	3125	2989	38.00
5	A'	3054	2921	57.74
6	A'	3046	2914	29.38
7	A'	3044	2911	10.22
8	A'	1684	1611	7.41
9	A'	1546	1479	15.39
10	A'	1516	1450	9.56
11	A'	1504	1438	0.31
12	A'	1497	1432	0.24
13	A'	1419	1357	3.24
14	A'	1393	1332	0.87
15	A'	1317	1260	0.37
16	A'	1240	1186	0.16
17	A'	1216	1163	0.18
18	A'	1122	1073	7.21
19	A'	1066	1019	3.09
20	A'	1061	1015	0.97
21	A'	1024	980	0.15
22	A'	1014	970	0.01
23	A'	939	898	0.54
24	A'	908	869	2.19
25	A'	835	798	0.54
26	A'	771	737	24.84
27	A'	719	688	49.08
28	A'	604	578	5.00
29	A'	514	491	9.94
30	A'	315	301	0.01
31	A'	281	269	0.65
32	A'	100	96	0.43
33	A"	3207	3067	33.92
34	A"	3182	3044	6.45
35	A"	3121	2985	64.93
36	A"	3098	2964	10.63
37	A"	3077	2944	0.40
38	A"	1660	1588	1.21
39	A"	1503	1438	3.58
40	A"	1498	1432	12.25
41	A"	1368	1309	0.40
42	A"	1346	1288	0.14
43	A"	1326	1269	0.27
44	A"	1252	1198	0.23
45	A"	1186	1134	0.09
46	A"	1131	1082	5.66
47	A"	1080	1033	1.23
48	A"	996	952	0.01
49	A"	887	849	0.80
50	A"	866	829	0.02
51	A"	755	722	1.38
52	A"	639	611	0.04
53	A"	417	399	0.00
54	A"	354	339	0.09
55	A"	243	232	0.00
56	A"	93	89	0.01
57	A"	29	28	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40891.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 39112.9 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/6-311G**

A	B	C
0.14600	0.02868	0.02568

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.403	-0.736	1.197
C2	0.403	-2.125	1.200
C3	0.402	-2.824	0.000
C4	0.403	-2.125	-1.200
C5	0.403	-0.736	-1.197
C6	0.402	-0.022	0.000
C7	0.344	1.485	0.000
C8	-1.096	2.015	0.000
C9	-1.163	3.540	0.000
H10	0.406	-0.196	2.138
H11	0.407	-2.662	2.141
H12	0.405	-3.908	0.000
H13	0.407	-2.662	-2.141
H14	0.406	-0.196	-2.138
H15	0.869	1.875	0.878
H16	0.869	1.875	-0.878
H17	-1.620	1.617	-0.876
H18	-1.620	1.617	0.876
H19	-2.196	3.894	0.000
H20	-0.667	3.955	0.883
H21	-0.667	3.955	-0.883

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		1.3887	2.4066	2.7695	2.3931	1.3936	2.5236	3.3542	4.7085	1.0858	2.1452	3.3902	3.8537	3.3783	2.6718	3.3679	3.7317	3.1197	5.4434	4.8214	5.2415
C2	1.3887		1.3886	2.3993	2.7695	2.4212	3.8044	4.5638	5.9985	2.1454	1.0842	2.1493	3.3840	3.8553	4.0400	4.5317	4.7332	4.2660	6.6653	6.1809	6.5148
C3	2.4066	1.3886		1.3886	2.4066	2.8025	4.3095	5.0662	6.5539	3.3884	2.1475	1.0840	2.1475	3.3884	4.8036	4.8036	4.9581	4.9581	7.2036	6.9192	6.9192
C4	2.7695	2.3993	1.3886		1.3887	2.4212	3.8044	4.5638	5.9985	3.8553	3.3840	2.1493	1.0842	2.1454	4.5317	4.0400	4.2660	4.7332	6.6653	6.5148	6.1809
C5	2.3931	2.7695	2.4066	1.3887		1.3936	2.5236	3.3542	4.7085	3.3783	3.8537	3.3902	2.1452	1.0858	3.3679	2.6718	3.1197	3.7317	5.4434	5.2415	4.8214
C6	1.3936	2.4212	2.8025	2.4212	1.3936		1.5078	2.5285	3.8902	2.1453	3.3996	3.8864	3.3996	2.1453	2.1422	2.1422	2.7458	2.7458	4.6995	4.2111	4.2111
C7	2.5236	3.8044	4.3095	3.8044	2.5236	1.5078		1.5346	2.5480	2.7203	4.6677	5.3934	4.6677	2.7203	1.0956	1.0956	2.1539	2.1539	3.5010	2.8108	2.8108
C8	3.3542	4.5638	5.0662	4.5638	3.3542	2.5285	1.5346		1.5263	3.4232	5.3593	6.1108	5.3593	3.4232	2.1576	2.1576	1.0953	1.0953	2.1774	2.1737	2.1737
C9	4.7085	5.9985	6.5539	5.9985	4.7085	3.8902	2.5480	1.5263		4.5814	6.7465	7.6115	6.7465	4.5814	2.7699	2.7699	2.1619	2.1619	1.0928	1.0942	1.0942
H10	1.0858	2.1454	3.3884	3.8553	3.3783	2.1453	2.7203	3.4232	4.5814		2.4664	4.2842	4.9395	4.2764	2.4678	3.6882	4.0592	2.9974	5.2986	4.4667	5.2446
H11	2.1452	1.0842	2.1475	3.3840	3.8537	3.3996	4.6677	5.3593	6.7465	2.4664		2.4776	4.2828	4.9395	4.7325	5.4700	5.6146	4.9010	7.3721	6.8202	7.3540
H12	3.3902	2.1493	1.0840	2.1493	3.3902	3.8864	5.3934	6.1108	7.6115	4.2842	2.4776		2.4776	4.2842	5.8681	5.8681	5.9496	5.9496	8.2248	7.9845	7.9845
H13	3.8537	3.3840	2.1475	1.0842	2.1452	3.3996	4.6677	5.3593	6.7465	4.9395	4.2828	2.4776		2.4664	5.4700	4.7325	4.9010	5.6146	7.3721	7.3540	6.8202
H14	3.3783	3.8553	3.3884	2.1454	1.0858	2.1453	2.7203	3.4232	4.5814	4.2764	4.9395	4.2842	2.4664		3.6882	2.4678	2.9974	4.0592	5.2986	5.2446	4.4667
H15	2.6718	4.0400	4.8036	4.5317	3.3679	2.1422	1.0956	2.1576	2.7699	2.4678	4.7325	5.8681	5.4700	3.6882		1.7568	3.0561	2.5024	3.7745	2.5855	3.1286
H16	3.3679	4.5317	4.8036	4.0400	2.6718	2.1422	1.0956	2.1576	2.7699	3.6882	5.4700	5.8681	4.7325	2.4678	1.7568		2.5024	3.0561	3.7745	3.1286	2.5855
H17	3.7317	4.7332	4.9581	4.2660	3.1197	2.7458	2.1539	1.0953	2.1619	4.0592	5.6146	5.9496	4.9010	2.9974	3.0561	2.5024		1.7521	2.5070	3.0765	2.5238
H18	3.1197	4.2660	4.9581	4.7332	3.7317	2.7458	2.1539	1.0953	2.1619	2.9974	4.9010	5.9496	5.6146	4.0592	2.5024	3.0561	1.7521		2.5070	2.5238	3.0765
H19	5.4434	6.6653	7.2036	6.6653	5.4434	4.6995	3.5010	2.1774	1.0928	5.2986	7.3721	8.2248	7.3721	5.2986	3.7745	3.7745	2.5070	2.5070		1.7669	1.7669
H20	4.8214	6.1809	6.9192	6.5148	5.2415	4.2111	2.8108	2.1737	1.0942	4.4667	6.8202	7.9845	7.3540	5.2446	2.5855	3.1286	3.0765	2.5238	1.7669		1.7666
H21	5.2415	6.5148	6.9192	6.1809	4.8214	4.2111	2.8108	2.1737	1.0942	5.2446	7.3540	7.9845	6.8202	4.4667	3.1286	2.5855	2.5238	3.0765	1.7669	1.7666

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	120.113	C1	C2	H11	119.831
C1	C6	C5	118.317	C1	C6	C7	120.818
C2	C1	C6	120.969	C2	C1	H10	119.730
C2	C3	C4	119.518	C2	C3	H12	120.241
C3	C2	H11	120.056	C3	C4	C5	120.113
C3	C4	H13	120.056	C4	C3	H12	120.241
C4	C5	C6	120.969	C4	C5	H14	119.730
C5	C4	H13	119.831	C5	C6	C7	120.818
C6	C1	H10	119.301	C6	C5	H14	119.301
C6	C7	C8	112.425	C6	C7	H15	109.727
C6	C7	H16	109.727	C7	C8	C9	112.706
C7	C8	H17	108.826	C7	C8	H18	108.826
C8	C7	H15	109.099	C8	C7	H16	109.099
C8	C9	H19	111.403	C8	C9	H20	111.021
C8	C9	H21	111.021	C9	C8	H17	110.018
C9	C8	H18	110.018	H15	C7	H16	106.591
H17	C8	H18	106.227	H19	C9	H20	107.787
H19	C9	H21	107.787	H20	C9	H21	107.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.103
3	C	-0.111
4	C	-0.103
5	C	-0.089
6	C	-0.091
7	C	-0.220
8	C	-0.232
9	C	-0.321
10	H	0.099
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.099
15	H	0.125
16	H	0.125
17	H	0.122
18	H	0.122
19	H	0.121
20	H	0.112
21	H	0.112

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

	x	y	z	Total
	-0.149	0.320	0.000	0.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.235	-0.122	0.000
y	-0.122	-52.143	0.000
z	0.000	0.000	-51.241

Traceless
	x	y	z
x	-7.542	-0.122	0.000
y	-0.122	3.094	0.000
z	0.000	0.000	4.448

Polar
3z²-r²	8.896
x²-y²	-7.091
xy	-0.122
xz	0.000
yz	0.000

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

	x	y	z
x	9.107	-1.048	0.000
y	-1.048	18.715	0.000
z	0.000	0.000	14.705

<r²> (average value of r²) Å²

<r²>	435.918
(<r²>)^1/2	20.879

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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