CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-349.813616
Energy at 298.15K	-349.826231
HF Energy	-349.813616
Nuclear repulsion energy	410.960298

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3105	14.79
2	A'	3205	3083	3.92
3	A'	3189	3067	9.70
4	A'	3140	3020	28.36
5	A'	3051	2934	58.72
6	A'	3048	2932	28.43
7	A'	3041	2925	2.43
8	A'	1684	1620	7.02
9	A'	1535	1477	13.85
10	A'	1481	1424	6.35
11	A'	1466	1410	0.05
12	A'	1457	1402	0.48
13	A'	1396	1343	1.52
14	A'	1375	1323	1.51
15	A'	1300	1250	1.84
16	A'	1234	1187	1.08
17	A'	1193	1147	0.14
18	A'	1117	1074	6.11
19	A'	1076	1035	0.27
20	A'	1062	1021	3.38
21	A'	1017	978	0.38
22	A'	1009	971	0.02
23	A'	934	898	0.15
24	A'	911	877	2.22
25	A'	832	801	0.41
26	A'	768	739	21.98
27	A'	719	691	32.02
28	A'	597	574	4.14
29	A'	510	490	7.19
30	A'	312	300	0.03
31	A'	278	267	0.49
32	A'	103	99	0.30
33	A"	3215	3092	28.46
34	A"	3190	3069	5.02
35	A"	3130	3011	43.58
36	A"	3101	2983	17.38
37	A"	3079	2961	0.10
38	A"	1660	1597	0.90
39	A"	1488	1431	4.45
40	A"	1467	1411	8.84
41	A"	1392	1339	0.23
42	A"	1341	1290	0.53
43	A"	1309	1259	0.24
44	A"	1236	1189	0.16
45	A"	1169	1125	0.01
46	A"	1119	1076	6.22
47	A"	1067	1026	0.84
48	A"	987	950	0.01
49	A"	871	837	0.79
50	A"	861	828	0.14
51	A"	748	720	1.72
52	A"	631	607	0.04
53	A"	414	398	0.00
54	A"	345	332	0.06
55	A"	249	239	0.00
56	A"	90	86	0.01
57	A"	39	37	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40731.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 39179.3 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 HSEh1PBE/cc-pVDZ

A	B	C
0.14581	0.02852	0.02550

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.741	1.202
C2	0.388	-2.136	1.205
C3	0.387	-2.840	0.000
C4	0.388	-2.136	-1.205
C5	0.388	-0.741	-1.202
C6	0.388	-0.024	0.000
C7	0.347	1.483	0.000
C8	-1.080	2.038	0.000
C9	-1.115	3.561	0.000
H10	0.393	-0.198	2.152
H11	0.393	-2.677	2.155
H12	0.391	-3.932	0.000
H13	0.393	-2.677	-2.155
H14	0.393	-0.198	-2.152
H15	0.883	1.865	0.885
H16	0.883	1.865	-0.885
H17	-1.617	1.649	-0.882
H18	-1.617	1.649	0.882
H19	-2.150	3.937	0.000
H20	-0.609	3.971	0.889
H21	-0.609	3.971	-0.889

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		1.3949	2.4182	2.7823	2.4046	1.4002	2.5285	3.3655	4.7136	1.0942	2.1575	3.4097	3.8752	3.3981	2.6723	3.3759	3.7523	3.1363	5.4563	4.8266	5.2509
C2	1.3949		1.3953	2.4102	2.7823	2.4321	3.8145	4.5862	6.0145	2.1570	1.0930	2.1627	3.4032	3.8764	4.0448	4.5416	4.7651	4.2957	6.6913	6.1959	6.5326
C3	2.4182	1.3953		1.3953	2.4182	2.8159	4.3223	5.0937	6.5749	3.4070	2.1609	1.0926	2.1609	3.4070	4.8129	4.8129	4.9945	4.9945	7.2357	6.9400	6.9400
C4	2.7823	2.4102	1.3953		1.3949	2.4321	3.8145	4.5862	6.0145	3.8764	3.4032	2.1627	1.0930	2.1570	4.5416	4.0448	4.2957	4.7651	6.6913	6.5326	6.1959
C5	2.4046	2.7823	2.4182	1.3949		1.4002	2.5285	3.3655	4.7136	3.3981	3.8752	3.4097	2.1575	1.0942	3.3759	2.6723	3.1363	3.7523	5.4563	5.2509	4.8266
C6	1.4002	2.4321	2.8159	2.4321	1.4002		1.5068	2.5309	3.8873	2.1592	3.4183	3.9084	3.4183	2.1592	2.1440	2.1440	2.7559	2.7559	4.7036	4.2118	4.2118
C7	2.5285	3.8145	4.3223	3.8145	2.5285	1.5068		1.5316	2.5416	2.7311	4.6850	5.4149	4.6850	2.7311	1.1031	1.1031	2.1594	2.1594	3.5012	2.8099	2.8099
C8	3.3655	4.5862	5.0937	4.5862	3.3655	2.5309	1.5316		1.5236	3.4357	5.3895	6.1488	5.3895	3.4357	2.1606	2.1606	1.1035	1.1035	2.1792	2.1790	2.1790
C9	4.7136	6.0145	6.5749	6.0145	4.7136	3.8873	2.5416	1.5236		4.5871	6.7702	7.6433	6.7702	4.5871	2.7665	2.7665	2.1647	2.1647	1.1008	1.1022	1.1022
H10	1.0942	2.1570	3.4070	3.8764	3.3981	2.1592	2.7311	3.4357	4.5871		2.4789	4.3097	4.9694	4.3042	2.4707	3.7042	4.0818	3.0109	5.3101	4.4698	5.2568
H11	2.1575	1.0930	2.1609	3.4032	3.8752	3.4183	4.6850	5.3895	6.7702	2.4789		2.4936	4.3097	4.9694	4.7421	5.4877	5.6551	4.9371	7.4062	6.8410	7.3800
H12	3.4097	2.1627	1.0926	2.1627	3.4097	3.9084	5.4149	6.1488	7.6433	4.3097	2.4936		2.4936	4.3097	5.8852	5.8852	5.9968	5.9968	8.2689	8.0153	8.0153
H13	3.8752	3.4032	2.1609	1.0930	2.1575	3.4183	4.6850	5.3895	6.7702	4.9694	4.3097	2.4936		2.4789	5.4877	4.7421	4.9371	5.6551	7.4062	7.3800	6.8410
H14	3.3981	3.8764	3.4070	2.1570	1.0942	2.1592	2.7311	3.4357	4.5871	4.3042	4.9694	4.3097	2.4789		3.7042	2.4707	3.0109	4.0818	5.3101	5.2568	4.4698
H15	2.6723	4.0448	4.8129	4.5416	3.3759	2.1440	1.1031	2.1606	2.7665	2.4707	4.7421	5.8852	5.4877	3.7042		1.7697	3.0692	2.5094	3.7782	2.5806	3.1315
H16	3.3759	4.5416	4.8129	4.0448	2.6723	2.1440	1.1031	2.1606	2.7665	3.7042	5.4877	5.8852	4.7421	2.4707	1.7697		2.5094	3.0692	3.7782	3.1315	2.5806
H17	3.7523	4.7651	4.9945	4.2957	3.1363	2.7559	2.1594	1.1035	2.1647	4.0818	5.6551	5.9968	4.9371	3.0109	3.0692	2.5094		1.7648	2.5090	3.0893	2.5309
H18	3.1363	4.2957	4.9945	4.7651	3.7523	2.7559	2.1594	1.1035	2.1647	3.0109	4.9371	5.9968	5.6551	4.0818	2.5094	3.0692	1.7648		2.5090	2.5309	3.0893
H19	5.4563	6.6913	7.2357	6.6913	5.4563	4.7036	3.5012	2.1792	1.1008	5.3101	7.4062	8.2689	7.4062	5.3101	3.7782	3.7782	2.5090	2.5090		1.7797	1.7797
H20	4.8266	6.1959	6.9400	6.5326	5.2509	4.2118	2.8099	2.1790	1.1022	4.4698	6.8410	8.0153	7.3800	5.2568	2.5806	3.1315	3.0893	2.5309	1.7797		1.7783
H21	5.2509	6.5326	6.9400	6.1959	4.8266	4.2118	2.8099	2.1790	1.1022	5.2568	7.3800	8.0153	6.8410	4.4698	3.1315	2.5806	2.5309	3.0893	1.7797	1.7783

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	120.152	C1	C2	H11	119.778
C1	C6	C5	118.327	C1	C6	C7	120.824
C2	C1	C6	120.951	C2	C1	H10	119.649
C2	C3	C4	119.467	C2	C3	H12	120.266
C3	C2	H11	120.070	C3	C4	C5	120.152
C3	C4	H13	120.070	C4	C3	H12	120.266
C4	C5	C6	120.951	C4	C5	H14	119.649
C5	C4	H13	119.778	C5	C6	C7	120.824
C6	C1	H10	119.399	C6	C5	H14	119.399
C6	C7	C8	112.806	C6	C7	H15	109.495
C6	C7	H16	109.495	C7	C8	C9	112.583
C7	C8	H17	108.982	C7	C8	H18	108.982
C8	C7	H15	109.095	C8	C7	H16	109.095
C8	C9	H19	111.252	C8	C9	H20	111.150
C8	C9	H21	111.150	C9	C8	H17	109.944
C9	C8	H18	109.944	H15	C7	H16	106.667
H17	C8	H18	106.195	H19	C9	H20	107.778
H19	C9	H21	107.778	H20	C9	H21	107.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.000
2	C	0.007
3	C	-0.005
4	C	0.007
5	C	0.000
6	C	-0.086
7	C	0.012
8	C	-0.092
9	C	-0.074
10	H	-0.016
11	H	0.002
12	H	0.000
13	H	0.002
14	H	-0.016
15	H	0.031
16	H	0.031
17	H	0.037
18	H	0.037
19	H	0.041
20	H	0.041
21	H	0.041

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

	x	y	z	Total
	-0.145	0.358	0.000	0.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.784	-0.139	0.000
y	-0.139	-52.020	0.000
z	0.000	0.000	-51.415

Traceless
	x	y	z
x	-7.067	-0.139	0.000
y	-0.139	3.079	0.000
z	0.000	0.000	3.988

Polar
3z²-r²	7.975
x²-y²	-6.764
xy	-0.139
xz	0.000
yz	0.000

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

	x	y	z
x	8.554	-1.071	0.000
y	-1.071	18.942	0.000
z	0.000	0.000	14.707

<r²> (average value of r²) Å²

<r²>	438.357
(<r²>)^1/2	20.937

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

using model chemistry: HSEh1PBE/cc-pVDZ

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: HSEh1PBE/cc-pVDZ

States and conformations

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