CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-344.149206
Energy at 298.15K	-344.161414
HF Energy	-343.626071
Nuclear repulsion energy	404.357614

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3158	3.21
2	A'	3528	3136	1.12
3	A'	3512	3122	0.84
4	A'	3501	3112	0.25
5	A'	3405	3026	7.49
6	A'	3395	3018	2.88
7	A'	3373	2998	3.94
8	A'	1753	1559	2.54
9	A'	1745	1551	0.34
10	A'	1723	1532	0.21
11	A'	1705	1515	1.26
12	A'	1644	1461	9.35
13	A'	1624	1443	1.66
14	A'	1569	1395	1.03
15	A'	1459	1297	19.45
16	A'	1330	1183	3.03
17	A'	1278	1136	0.02
18	A'	1237	1099	1.82
19	A'	1167	1037	0.01
20	A'	1110	987	0.15
21	A'	1076	957	0.04
22	A'	1073	954	1.13
23	A'	1012	900	0.33
24	A'	991	881	0.89
25	A'	872	775	0.74
26	A'	807	717	9.02
27	A'	763	678	7.49
28	A'	625	556	1.97
29	A'	528	469	1.92
30	A'	325	289	0.03
31	A'	296	263	0.21
32	A'	107	95	0.09
33	A"	3554	3159	4.40
34	A"	3520	3129	4.55
35	A"	3518	3127	2.24
36	A"	3509	3119	0.05
37	A"	3504	3115	0.12
38	A"	1736	1543	1.65
39	A"	1729	1537	0.19
40	A"	1591	1414	7.37
41	A"	1474	1310	0.19
42	A"	1454	1292	0.09
43	A"	1401	1245	0.06
44	A"	1309	1164	0.01
45	A"	1243	1105	0.05
46	A"	1183	1052	0.45
47	A"	1148	1021	0.56
48	A"	1061	944	0.00
49	A"	972	864	0.06
50	A"	933	829	0.00
51	A"	812	722	2.27
52	A"	662	589	0.00
53	A"	438	389	0.00
54	A"	347	309	0.02
55	A"	238	212	0.00
56	A"	85	76	0.00
57	A"	34	30	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44770.5 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 39796.5 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 MP2=FULL/STO-3G

A	B	C
0.14102	0.02752	0.02463

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.395	-0.764	1.226
C2	0.395	-2.184	1.228
C3	0.395	-2.898	0.000
C4	0.395	-2.184	-1.228
C5	0.395	-0.764	-1.226
C6	0.396	-0.034	0.000
C7	0.362	1.518	0.000
C8	-1.105	2.087	0.000
C9	-1.138	3.649	0.000
H10	0.400	-0.217	2.186
H11	0.398	-2.732	2.187
H12	0.396	-4.003	0.000
H13	0.398	-2.732	-2.187
H14	0.400	-0.217	-2.186
H15	0.898	1.904	0.893
H16	0.898	1.904	-0.893
H17	-1.646	1.704	-0.891
H18	-1.646	1.704	0.891
H19	-2.181	4.020	0.000
H20	-0.630	4.055	0.895
H21	-0.630	4.055	-0.895

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		1.4195	2.4609	2.8349	2.4517	1.4270	2.5913	3.4471	4.8303	1.1051	2.1897	3.4625	3.9395	3.4552	2.7360	3.4441	3.8391	3.2204	5.5703	4.9383	5.3641
C2	1.4195		1.4207	2.4560	2.8349	2.4761	3.9007	4.6902	6.1548	2.1880	1.1047	2.1945	3.4589	3.9399	4.1326	4.6328	4.8756	4.4041	6.8287	6.3314	6.6694
C3	2.4609	1.4207		1.4207	2.4609	2.8645	4.4167	5.2057	6.7242	3.4595	2.1936	1.1044	2.1936	3.4595	4.9106	4.9106	5.1125	5.1125	7.3820	7.0850	7.0850
C4	2.8349	2.4560	1.4207		1.4195	2.4761	3.9007	4.6902	6.1548	3.9399	3.4589	2.1945	1.1047	2.1880	4.6328	4.1326	4.4041	4.8756	6.8287	6.6694	6.3314
C5	2.4517	2.8349	2.4609	1.4195		1.4270	2.5913	3.4471	4.8303	3.4552	3.9395	3.4625	2.1897	1.1051	3.4441	2.7360	3.2204	3.8391	5.5703	5.3641	4.9383
C6	1.4270	2.4761	2.8645	2.4761	1.4270		1.5525	2.5980	3.9896	2.1933	3.4731	3.9688	3.4731	2.1933	2.1920	2.1920	2.8253	2.8253	4.8034	4.3095	4.3095
C7	2.5913	3.9007	4.4167	3.9007	2.5913	1.5525		1.5735	2.6061	2.7908	4.7800	5.5211	4.7800	2.7908	1.1102	1.1102	2.2045	2.2045	3.5673	2.8671	2.8671
C8	3.4471	4.6902	5.2057	4.6902	3.4471	2.5980	1.5735		1.5624	3.5138	5.5010	6.2718	5.5010	3.5138	2.2005	2.2005	1.1100	1.1100	2.2123	2.2134	2.2134
C9	4.8303	6.1548	6.7242	6.1548	4.8303	3.9896	2.6061	1.5624		4.6995	6.9179	7.8039	6.9179	4.6995	2.8264	2.8264	2.1982	2.1982	1.1063	1.1062	1.1062
H10	1.1051	2.1880	3.4595	3.9399	3.4552	2.1933	2.7908	3.5138	4.6995		2.5151	4.3716	5.0446	4.3713	2.5335	3.7712	4.1638	3.0904	5.4208	4.5798	5.3662
H11	2.1897	1.1047	2.1936	3.4589	3.9395	3.4731	4.7800	5.5010	6.9179	2.5151		2.5297	4.3746	5.0446	4.8392	5.5881	5.7730	5.0532	7.5511	6.9848	7.5243
H12	3.4625	2.1945	1.1044	2.1945	3.4625	3.9688	5.5211	6.2718	7.8039	4.3716	2.5297		2.5297	4.3716	5.9950	5.9950	6.1262	6.1262	8.4263	8.1718	8.1718
H13	3.9395	3.4589	2.1936	1.1047	2.1897	3.4731	4.7800	5.5010	6.9179	5.0446	4.3746	2.5297		2.5151	5.5881	4.8392	5.0532	5.7730	7.5511	7.5243	6.9848
H14	3.4552	3.9399	3.4595	2.1880	1.1051	2.1933	2.7908	3.5138	4.6995	4.3713	5.0446	4.3716	2.5151		3.7712	2.5335	3.0904	4.1638	5.4208	5.3662	4.5798
H15	2.7360	4.1326	4.9106	4.6328	3.4441	2.1920	1.1102	2.2005	2.8264	2.5335	4.8392	5.9950	5.5881	3.7712		1.7851	3.1130	2.5517	3.8409	2.6385	3.1868
H16	3.4441	4.6328	4.9106	4.1326	2.7360	2.1920	1.1102	2.2005	2.8264	3.7712	5.5881	5.9950	4.8392	2.5335	1.7851		2.5517	3.1130	3.8409	3.1868	2.6385
H17	3.8391	4.8756	5.1125	4.4041	3.2204	2.8253	2.2045	1.1100	2.1982	4.1638	5.7730	6.1262	5.0532	3.0904	3.1130	2.5517		1.7813	2.5382	3.1216	2.5607
H18	3.2204	4.4041	5.1125	4.8756	3.8391	2.8253	2.2045	1.1100	2.1982	3.0904	5.0532	6.1262	5.7730	4.1638	2.5517	3.1130	1.7813		2.5382	2.5607	3.1216
H19	5.5703	6.8287	7.3820	6.8287	5.5703	4.8034	3.5673	2.2123	1.1063	5.4208	7.5511	8.4263	7.5511	5.4208	3.8409	3.8409	2.5382	2.5382		1.7904	1.7904
H20	4.9383	6.3314	7.0850	6.6694	5.3641	4.3095	2.8671	2.2134	1.1062	4.5798	6.9848	8.1718	7.5243	5.3662	2.6385	3.1868	3.1216	2.5607	1.7904		1.7892
H21	5.3641	6.6694	7.0850	6.3314	4.9383	4.3095	2.8671	2.2134	1.1062	5.3662	7.5243	8.1718	6.9848	4.5798	3.1868	2.6385	2.5607	3.1216	1.7904	1.7892

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	120.101	C1	C2	H11	119.814
C1	C6	C5	118.414	C1	C6	C7	120.784
C2	C1	C6	120.879	C2	C1	H10	119.627
C2	C3	C4	119.625	C2	C3	H12	120.187
C3	C2	H11	120.085	C3	C4	C5	120.101
C3	C4	H13	120.085	C4	C3	H12	120.187
C4	C5	C6	120.879	C4	C5	H14	119.627
C5	C4	H13	119.814	C5	C6	C7	120.784
C6	C1	H10	119.493	C6	C5	H14	119.493
C6	C7	C8	112.420	C6	C7	H15	109.697
C6	C7	H16	109.697	C7	C8	C9	112.416
C7	C8	H17	109.252	C7	C8	H18	109.252
C8	C7	H15	108.931	C8	C7	H16	108.931
C8	C9	H19	110.834	C8	C9	H20	110.923
C8	C9	H21	110.923	C9	C8	H17	109.520
C9	C8	H18	109.520	H15	C7	H16	107.011
H17	C8	H18	106.716	H19	C9	H20	108.044
H19	C9	H21	108.044	H20	C9	H21	107.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

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