CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-350.250948
Energy at 298.15K	-350.263393
HF Energy	-350.250948
Nuclear repulsion energy	410.521617

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3082	22.84
2	A'	3170	3059	6.22
3	A'	3154	3043	12.34
4	A'	3101	2992	39.99
5	A'	3027	2921	66.16
6	A'	3024	2918	24.42
7	A'	3014	2909	9.41
8	A'	1641	1584	6.26
9	A'	1526	1472	11.24
10	A'	1520	1467	2.79
11	A'	1504	1451	0.02
12	A'	1491	1439	0.41
13	A'	1413	1363	0.33
14	A'	1374	1326	2.27
15	A'	1304	1259	4.23
16	A'	1222	1179	2.00
17	A'	1201	1159	0.16
18	A'	1106	1067	6.34
19	A'	1050	1013	2.49
20	A'	1041	1005	0.14
21	A'	1009	973	0.22
22	A'	989	955	0.06
23	A'	926	894	0.33
24	A'	893	862	1.05
25	A'	818	789	1.35
26	A'	763	737	26.74
27	A'	716	691	20.75
28	A'	585	564	3.72
29	A'	501	484	5.14
30	A'	302	292	0.06
31	A'	271	261	0.56
32	A'	101	97	0.18
33	A"	3180	3068	44.73
34	A"	3155	3044	7.78
35	A"	3096	2988	61.58
36	A"	3069	2961	14.85
37	A"	3047	2940	1.06
38	A"	1621	1564	0.88
39	A"	1510	1457	4.42
40	A"	1480	1428	5.91
41	A"	1355	1307	0.47
42	A"	1351	1303	0.27
43	A"	1320	1274	0.18
44	A"	1249	1205	0.33
45	A"	1177	1136	0.03
46	A"	1121	1081	3.46
47	A"	1063	1026	0.81
48	A"	958	925	0.01
49	A"	868	838	0.29
50	A"	862	832	0.34
51	A"	734	708	1.17
52	A"	620	599	0.02
53	A"	409	394	0.00
54	A"	330	319	0.03
55	A"	235	227	0.01
56	A"	85	82	0.02
57	A"	28	27	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40434.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39019.5 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 TPSSh/6-31G(2df,p)

A	B	C
0.14578	0.02836	0.02538

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.747	1.201
C2	0.389	-2.140	1.204
C3	0.388	-2.843	0.000
C4	0.389	-2.140	-1.204
C5	0.389	-0.747	-1.201
C6	0.388	-0.029	0.000
C7	0.350	1.483	0.000
C8	-1.085	2.044	0.000
C9	-1.118	3.575	0.000
H10	0.396	-0.206	2.144
H11	0.395	-2.678	2.148
H12	0.392	-3.928	0.000
H13	0.395	-2.678	-2.148
H14	0.396	-0.206	-2.144
H15	0.882	1.865	0.880
H16	0.882	1.865	-0.880
H17	-1.619	1.659	-0.877
H18	-1.619	1.659	0.877
H19	-2.147	3.949	0.000
H20	-0.614	3.981	0.884
H21	-0.614	3.981	-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		1.3938	2.4161	2.7801	2.4024	1.3995	2.5328	3.3771	4.7319	1.0872	2.1507	3.4009	3.8660	3.3890	2.6771	3.3760	3.7602	3.1501	5.4701	4.8431	5.2635
C2	1.3938		1.3942	2.4086	2.7801	2.4312	3.8184	4.5972	6.0322	2.1508	1.0859	2.1557	3.3950	3.8673	4.0487	4.5424	4.7749	4.3096	6.7053	6.2111	6.5451
C3	2.4161	1.3942		1.3942	2.4161	2.8144	4.3260	5.1044	6.5923	3.3989	2.1542	1.0854	2.1542	3.3989	4.8150	4.8150	5.0063	5.0063	7.2495	6.9535	6.9535
C4	2.7801	2.4086	1.3942		1.3938	2.4312	3.8184	4.5972	6.0322	3.8673	3.3950	2.1557	1.0859	2.1508	4.5424	4.0487	4.3096	4.7749	6.7053	6.5451	6.2111
C5	2.4024	2.7801	2.4161	1.3938		1.3995	2.5328	3.3771	4.7319	3.3890	3.8660	3.4009	2.1507	1.0872	3.3760	2.6771	3.1501	3.7602	5.4701	5.2635	4.8431
C6	1.3995	2.4312	2.8144	2.4312	1.3995		1.5118	2.5428	3.9055	2.1518	3.4106	3.8998	3.4106	2.1518	2.1460	2.1460	2.7649	2.7649	4.7164	4.2262	4.2262
C7	2.5328	3.8184	4.3260	3.8184	2.5328	1.5118		1.5413	2.5559	2.7300	4.6825	5.4114	4.6825	2.7300	1.0975	1.0975	2.1632	2.1632	3.5096	2.8198	2.8198
C8	3.3771	4.5972	5.1044	4.5972	3.3771	2.5428	1.5413		1.5312	3.4432	5.3945	6.1525	5.3945	3.4432	2.1631	2.1631	1.0971	1.0971	2.1806	2.1807	2.1807
C9	4.7319	6.0322	6.5923	6.0322	4.7319	3.9055	2.5559	1.5312		4.6029	6.7823	7.6538	6.7823	4.6029	2.7751	2.7751	2.1665	2.1665	1.0948	1.0961	1.0961
H10	1.0872	2.1508	3.3989	3.8673	3.3890	2.1518	2.7300	3.4432	4.6029		2.4718	4.2959	4.9532	4.2889	2.4745	3.6981	4.0828	3.0237	5.3224	4.4874	5.2653
H11	2.1507	1.0859	2.1542	3.3950	3.8660	3.4106	4.6825	5.3945	6.7823	2.4718		2.4854	4.2958	4.9532	4.7414	5.4814	5.6580	4.9471	7.4152	6.8521	7.3858
H12	3.4009	2.1557	1.0854	2.1557	3.4009	3.8998	5.4114	6.1525	7.6538	4.2959	2.4854		2.4854	4.2959	5.8804	5.8804	6.0024	6.0024	8.2762	8.0218	8.0218
H13	3.8660	3.3950	2.1542	1.0859	2.1507	3.4106	4.6825	5.3945	6.7823	4.9532	4.2958	2.4854		2.4718	5.4814	4.7414	4.9471	5.6580	7.4152	7.3858	6.8521
H14	3.3890	3.8673	3.3989	2.1508	1.0872	2.1518	2.7300	3.4432	4.6029	4.2889	4.9532	4.2959	2.4718		3.6981	2.4745	3.0237	4.0828	5.3224	5.2653	4.4874
H15	2.6771	4.0487	4.8150	4.5424	3.3760	2.1460	1.0975	2.1631	2.7751	2.4745	4.7414	5.8804	5.4814	3.6981		1.7609	3.0645	2.5101	3.7809	2.5914	3.1353
H16	3.3760	4.5424	4.8150	4.0487	2.6771	2.1460	1.0975	2.1631	2.7751	3.6981	5.4814	5.8804	4.7414	2.4745	1.7609		2.5101	3.0645	3.7809	3.1353	2.5914
H17	3.7602	4.7749	5.0063	4.3096	3.1501	2.7649	2.1632	1.0971	2.1665	4.0828	5.6580	6.0024	4.9471	3.0237	3.0645	2.5101		1.7549	2.5087	3.0836	2.5307
H18	3.1501	4.3096	5.0063	4.7749	3.7602	2.7649	2.1632	1.0971	2.1665	3.0237	4.9471	6.0024	5.6580	4.0828	2.5101	3.0645	1.7549		2.5087	2.5307	3.0836
H19	5.4701	6.7053	7.2495	6.7053	5.4701	4.7164	3.5096	2.1806	1.0948	5.3224	7.4152	8.2762	7.4152	5.3224	3.7809	3.7809	2.5087	2.5087		1.7705	1.7705
H20	4.8431	6.2111	6.9535	6.5451	5.2635	4.2262	2.8198	2.1807	1.0961	4.4874	6.8521	8.0218	7.3858	5.2653	2.5914	3.1353	3.0836	2.5307	1.7705		1.7688
H21	5.2635	6.5451	6.9535	6.2111	4.8431	4.2262	2.8198	2.1807	1.0961	5.2653	7.3858	8.0218	6.8521	4.4874	3.1353	2.5914	2.5307	3.0836	1.7705	1.7688

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	120.127	C1	C2	H11	119.789
C1	C6	C5	118.255	C1	C6	C7	120.863
C2	C1	C6	121.001	C2	C1	H10	119.691
C2	C3	C4	119.488	C2	C3	H12	120.256
C3	C2	H11	120.083	C3	C4	C5	120.127
C3	C4	H13	120.083	C4	C3	H12	120.256
C4	C5	C6	121.001	C4	C5	H14	119.691
C5	C4	H13	119.789	C5	C6	C7	120.863
C6	C1	H10	119.307	C6	C5	H14	119.307
C6	C7	C8	112.785	C6	C7	H15	109.634
C6	C7	H16	109.634	C7	C8	C9	112.585
C7	C8	H17	108.983	C7	C8	H18	108.983
C8	C7	H15	108.957	C8	C7	H16	108.957
C8	C9	H19	111.190	C8	C9	H20	111.123
C8	C9	H21	111.123	C9	C8	H17	109.932
C9	C8	H18	109.932	H15	C7	H16	106.686
H17	C8	H18	106.219	H19	C9	H20	107.827
H19	C9	H21	107.827	H20	C9	H21	107.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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