CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-57.034575
Energy at 298.15K
HF Energy	-56.244811
Nuclear repulsion energy	211.658791

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 MP2/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3075	32.40
2	A'	3122	3048	8.93
3	A'	3104	3029	16.98
4	A'	3065	2992	53.16
5	A'	2969	2898	55.55
6	A'	2963	2891	40.44
7	A'	2956	2885	35.26
8	A'	1602	1563	5.11
9	A'	1533	1496	8.20
10	A'	1517	1481	0.14
11	A'	1509	1472	1.39
12	A'	1498	1462	9.96
13	A'	1445	1410	2.95
14	A'	1390	1356	1.22
15	A'	1333	1301	0.64
16	A'	1228	1199	0.22
17	A'	1207	1178	0.12
18	A'	1119	1092	6.34
19	A'	1051	1026	1.04
20	A'	1047	1022	0.37
21	A'	1028	1003	5.70
22	A'	995	971	0.17
23	A'	895	874	0.71
24	A'	875	854	3.00
25	A'	796	777	0.03
26	A'	743	726	18.74
27	A'	684	667	70.90
28	A'	585	571	8.28
29	A'	477	465	10.36
30	A'	304	296	0.00
31	A'	264	258	0.76
32	A'	97	95	0.44
33	A"	3134	3058	62.01
34	A"	3104	3029	13.50
35	A"	3063	2989	83.17
36	A"	3036	2963	14.82
37	A"	3014	2941	1.11
38	A"	1579	1541	0.63
39	A"	1527	1490	7.12
40	A"	1455	1421	5.47
41	A"	1362	1330	1.02
42	A"	1359	1327	0.09
43	A"	1315	1283	0.25
44	A"	1270	1240	0.63
45	A"	1185	1157	0.04
46	A"	1129	1102	2.95
47	A"	1053	1028	2.81
48	A"	914	893	4.86
49	A"	881	860	1.00
50	A"	815	795	0.01
51	A"	716	698	0.57
52	A"	625	610	0.08
53	A"	384	375	0.08
54	A"	335	327	0.09
55	A"	217	212	0.00
56	A"	77	75	0.00
57	A"	19i	18i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40040.1 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 39079.1 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 MP2/CEP-121G

A	B	C
0.13883	0.02745	0.02454

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	-0.755	1.233
C2	0.398	-2.183	1.235
C3	0.399	-2.902	0.000
C4	0.398	-2.183	-1.235
C5	0.398	-0.755	-1.233
C6	0.397	-0.024	0.000
C7	0.355	1.510	0.000
C8	-1.103	2.082	0.000
C9	-1.151	3.641	0.000
H10	0.405	-0.210	2.182
H11	0.404	-2.724	2.185
H12	0.403	-3.995	0.000
H13	0.404	-2.724	-2.185
H14	0.405	-0.210	-2.182
H15	0.891	1.894	0.888
H16	0.891	1.894	-0.888
H17	-1.633	1.688	-0.886
H18	-1.633	1.688	0.886
H19	-2.188	4.013	0.000
H20	-0.646	4.050	0.892
H21	-0.646	4.050	-0.892

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		1.4282	2.4759	2.8515	2.4651	1.4330	2.5790	3.4376	4.8210	1.0951	2.1876	3.4663	3.9445	3.4582	2.7159	3.4282	3.8185	3.1960	5.5628	4.9288	5.3562
C2	1.4282		1.4296	2.4710	2.8515	2.4876	3.8946	4.6867	6.1518	2.1884	1.0930	2.1928	3.4632	3.9465	4.1210	4.6228	4.8590	4.3856	6.8273	6.3292	6.6682
C3	2.4759	1.4296		1.4296	2.4759	2.8783	4.4125	5.2049	6.7241	3.4656	2.1924	1.0925	2.1924	3.4656	4.9021	4.9021	5.0972	5.0972	7.3836	7.0865	7.0865
C4	2.8515	2.4710	1.4296		1.4282	2.4876	3.8946	4.6867	6.1518	3.9465	3.4632	2.1928	1.0930	2.1884	4.6228	4.1210	4.3856	4.8590	6.8273	6.6682	6.3292
C5	2.4651	2.8515	2.4759	1.4282		1.4330	2.5790	3.4376	4.8210	3.4582	3.9445	3.4663	2.1876	1.0951	3.4282	2.7159	3.1960	3.8185	5.5628	5.3562	4.9288
C6	1.4330	2.4876	2.8783	2.4876	1.4330		1.5346	2.5851	3.9785	2.1904	3.4736	3.9707	3.4736	2.1904	2.1700	2.1700	2.7996	2.7996	4.7943	4.2989	4.2989
C7	2.5790	3.8946	4.4125	3.8946	2.5790	1.5346		1.5660	2.6095	2.7794	4.7651	5.5050	4.7651	2.7794	1.1056	1.1056	2.1842	2.1842	3.5688	2.8720	2.8720
C8	3.4376	4.6867	5.2049	4.6867	3.4376	2.5851	1.5660		1.5602	3.5055	5.4899	6.2598	5.4899	3.5055	2.1907	2.1907	1.1050	1.1050	2.2160	2.2087	2.2087
C9	4.8210	6.1518	6.7241	6.1518	4.8210	3.9785	2.6095	1.5602		4.6921	6.9070	7.7920	6.9070	4.6921	2.8305	2.8305	2.1981	2.1981	1.1022	1.1033	1.1033
H10	1.0951	2.1884	3.4656	3.9465	3.4582	2.1904	2.7794	3.5055	4.6921		2.5140	4.3688	5.0395	4.3650	2.5176	3.7534	4.1438	3.0724	5.4155	4.5738	5.3576
H11	2.1876	1.0930	2.1924	3.4632	3.9445	3.4736	4.7651	5.4899	6.9070	2.5140		2.5277	4.3703	5.0395	4.8213	5.5681	5.7486	5.0304	7.5425	6.9760	7.5138
H12	3.4663	2.1928	1.0925	2.1928	3.4663	3.9707	5.5050	6.2598	7.7920	4.3688	2.5277		2.5277	4.3688	5.9748	5.9748	6.1008	6.1008	8.4167	8.1615	8.1615
H13	3.9445	3.4632	2.1924	1.0930	2.1876	3.4736	4.7651	5.4899	6.9070	5.0395	4.3703	2.5277		2.5140	5.5681	4.8213	5.0304	5.7486	7.5425	7.5138	6.9760
H14	3.4582	3.9465	3.4656	2.1884	1.0951	2.1904	2.7794	3.5055	4.6921	4.3650	5.0395	4.3688	2.5140		3.7534	2.5176	3.0724	4.1438	5.4155	5.3576	4.5738
H15	2.7159	4.1210	4.9021	4.6228	3.4282	2.1700	1.1056	2.1907	2.8305	2.5176	4.8213	5.9748	5.5681	3.7534		1.7754	3.0920	2.5329	3.8426	2.6482	3.1905
H16	3.4282	4.6228	4.9021	4.1210	2.7159	2.1700	1.1056	2.1907	2.8305	3.7534	5.5681	5.9748	4.8213	2.5176	1.7754		2.5329	3.0920	3.8426	3.1905	2.6482
H17	3.8185	4.8590	5.0972	4.3856	3.1960	2.7996	2.1842	1.1050	2.1981	4.1438	5.7486	6.1008	5.0304	3.0724	3.0920	2.5329		1.7714	2.5496	3.1166	2.5601
H18	3.1960	4.3856	5.0972	4.8590	3.8185	2.7996	2.1842	1.1050	2.1981	3.0724	5.0304	6.1008	5.7486	4.1438	2.5329	3.0920	1.7714		2.5496	2.5601	3.1166
H19	5.5628	6.8273	7.3836	6.8273	5.5628	4.7943	3.5688	2.2160	1.1022	5.4155	7.5425	8.4167	7.5425	5.4155	3.8426	3.8426	2.5496	2.5496		1.7819	1.7819
H20	4.9288	6.3292	7.0865	6.6682	5.3562	4.2989	2.8720	2.2087	1.1033	4.5738	6.9760	8.1615	7.5138	5.3576	2.6482	3.1905	3.1166	2.5601	1.7819		1.7833
H21	5.3562	6.6682	7.0865	6.3292	4.9288	4.2989	2.8720	2.2087	1.1033	5.3576	7.5138	8.1615	6.9760	4.5738	3.1905	2.6482	2.5601	3.1166	1.7819	1.7833

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	120.085	C1	C2	H11	119.793
C1	C6	C5	118.663	C1	C6	C7	120.657
C2	C1	C6	120.786	C2	C1	H10	119.713
C2	C3	C4	119.593	C2	C3	H12	120.203
C3	C2	H11	120.121	C3	C4	C5	120.085
C3	C4	H13	120.121	C4	C3	H12	120.203
C4	C5	C6	120.786	C4	C5	H14	119.713
C5	C4	H13	119.793	C5	C6	C7	120.657
C6	C1	H10	119.499	C6	C5	H14	119.499
C6	C7	C8	112.966	C6	C7	H15	109.479
C6	C7	H16	109.479	C7	C8	C9	113.174
C7	C8	H17	108.488	C7	C8	H18	108.488
C8	C7	H15	108.952	C8	C7	H16	108.952
C8	C9	H19	111.522	C8	C9	H20	110.877
C8	C9	H21	110.877	C9	C8	H17	109.950
C9	C8	H18	109.950	H15	C7	H16	106.824
H17	C8	H18	106.559	H19	C9	H20	107.788
H19	C9	H21	107.788	H20	C9	H21	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

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