CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-348.490056
Energy at 298.15K	-348.502415
HF Energy	-347.676504
Nuclear repulsion energy	406.817272

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3047	24.54
2	A'	3179	3020	5.35
3	A'	3160	3002	12.78
4	A'	3140	2984	38.04
5	A'	3053	2900	34.55
6	A'	3049	2897	38.89
7	A'	3030	2879	20.01
8	A'	1638	1557	3.17
9	A'	1578	1500	5.65
10	A'	1566	1488	0.71
11	A'	1556	1478	0.68
12	A'	1537	1461	11.10
13	A'	1483	1409	2.08
14	A'	1421	1350	0.87
15	A'	1361	1293	0.62
16	A'	1251	1189	0.12
17	A'	1240	1179	0.07
18	A'	1146	1089	8.22
19	A'	1071	1018	0.50
20	A'	1057	1004	2.49
21	A'	1027	975	0.01
22	A'	920	874	1.04
23	A'	863	820	0.16
24	A'	835	793	0.08
25	A'	822	781	0.04
26	A'	717	681	69.97
27	A'	623	592	9.76
28	A'	528	502	3.24
29	A'	469	445	4.70
30	A'	315	300	0.01
31	A'	276	262	0.70
32	A'	101	96	0.31
33	A"	3191	3031	43.78
34	A"	3159	3002	10.64
35	A"	3137	2980	50.53
36	A"	3099	2944	21.29
37	A"	3073	2920	3.31
38	A"	1616	1536	0.68
39	A"	1573	1495	6.54
40	A"	1498	1423	6.57
41	A"	1393	1323	0.77
42	A"	1387	1318	0.03
43	A"	1359	1291	0.16
44	A"	1305	1240	0.36
45	A"	1228	1167	0.06
46	A"	1160	1102	2.99
47	A"	1087	1033	1.36
48	A"	912	866	0.83
49	A"	850	807	0.02
50	A"	813	772	0.04
51	A"	756	719	1.13
52	A"	645	613	0.02
53	A"	395	376	0.00
54	A"	352	334	0.07
55	A"	242	230	0.01
56	A"	88	83	0.00
57	A"	34	32	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40784.5 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 38749.3 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 MP2=FULL/6-31G

A	B	C
0.14196	0.02794	0.02499

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.395	-0.750	1.219
C2	0.395	-2.163	1.223
C3	0.395	-2.875	0.000
C4	0.395	-2.163	-1.223
C5	0.395	-0.750	-1.219
C6	0.397	-0.025	0.000
C7	0.350	1.500	0.000
C8	-1.096	2.064	0.000
C9	-1.140	3.608	0.000
H10	0.402	-0.207	2.168
H11	0.400	-2.705	2.171
H12	0.398	-3.966	0.000
H13	0.400	-2.705	-2.171
H14	0.402	-0.207	-2.168
H15	0.887	1.883	0.885
H16	0.887	1.883	-0.885
H17	-1.628	1.672	-0.882
H18	-1.628	1.672	0.882
H19	-2.175	3.979	0.000
H20	-0.635	4.015	0.889
H21	-0.635	4.015	-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		1.4135	2.4500	2.8214	2.4385	1.4187	2.5591	3.4100	4.7791	1.0938	2.1738	3.4395	3.9130	3.4310	2.6989	3.4055	3.7921	3.1743	5.5187	4.8860	5.3112
C2	1.4135		1.4146	2.4451	2.8214	2.4637	3.8620	4.6463	6.0964	2.1734	1.0916	2.1782	3.4361	3.9151	4.0898	4.5882	4.8208	4.3502	6.7698	6.2723	6.6098
C3	2.4500	1.4146		1.4146	2.4500	2.8505	4.3749	5.1588	6.6627	3.4384	2.1773	1.0911	2.1773	3.4384	4.8641	4.8641	5.0548	5.0548	7.3200	7.0228	7.0228
C4	2.8214	2.4451	1.4146		1.4135	2.4637	3.8620	4.6463	6.0964	3.9151	3.4361	2.1782	1.0916	2.1734	4.5882	4.0898	4.3502	4.8208	6.7698	6.6098	6.2723
C5	2.4385	2.8214	2.4500	1.4135		1.4187	2.5591	3.4100	4.7791	3.4310	3.9130	3.4395	2.1738	1.0938	3.4055	2.6989	3.1743	3.7921	5.5187	5.3112	4.8860
C6	1.4187	2.4637	2.8505	2.4637	1.4187		1.5248	2.5672	3.9447	2.1761	3.4488	3.9416	3.4488	2.1761	2.1585	2.1585	2.7858	2.7858	4.7585	4.2627	4.2627
C7	2.5591	3.8620	4.3749	3.8620	2.5591	1.5248		1.5528	2.5823	2.7598	4.7317	5.4660	4.7317	2.7598	1.1030	1.1030	2.1734	2.1734	3.5390	2.8438	2.8438
C8	3.4100	4.6463	5.1588	4.6463	3.4100	2.5672	1.5528		1.5455	3.4785	5.4483	6.2122	5.4483	3.4785	2.1788	2.1788	1.1021	1.1021	2.1982	2.1931	2.1931
C9	4.7791	6.0964	6.6627	6.0964	4.7791	3.9447	2.5823	1.5455		4.6512	6.8509	7.7291	6.8509	4.6512	2.8049	2.8049	2.1830	2.1830	1.0992	1.1001	1.1001
H10	1.0938	2.1734	3.4384	3.9151	3.4310	2.1761	2.7598	3.4785	4.6512		2.4978	4.3401	5.0067	4.3370	2.4998	3.7311	4.1181	3.0504	5.3722	4.5312	5.3144
H11	2.1738	1.0916	2.1773	3.4361	3.9130	3.4488	4.7317	5.4483	6.8509	2.4978		2.5106	4.3412	5.0067	4.7889	5.5329	5.7088	4.9929	7.4839	6.9181	7.4552
H12	3.4395	2.1782	1.0911	2.1782	3.4395	3.9416	5.4660	6.2122	7.7291	4.3401	2.5106		2.5106	4.3401	5.9354	5.9354	6.0562	6.0562	8.3514	8.0964	8.0964
H13	3.9130	3.4361	2.1773	1.0916	2.1738	3.4488	4.7317	5.4483	6.8509	5.0067	4.3412	2.5106		2.4978	5.5329	4.7889	4.9929	5.7088	7.4839	7.4552	6.9181
H14	3.4310	3.9151	3.4384	2.1734	1.0938	2.1761	2.7598	3.4785	4.6512	4.3370	5.0067	4.3401	2.4978		3.7311	2.4998	3.0504	4.1181	5.3722	5.3144	4.5312
H15	2.6989	4.0898	4.8641	4.5882	3.4055	2.1585	1.1030	2.1788	2.8049	2.4998	4.7889	5.9354	5.5329	3.7311		1.7690	3.0807	2.5236	3.8144	2.6194	3.1633
H16	3.4055	4.5882	4.8641	4.0898	2.6989	2.1585	1.1030	2.1788	2.8049	3.7311	5.5329	5.9354	4.7889	2.4998	1.7690		2.5236	3.0807	3.8144	3.1633	2.6194
H17	3.7921	4.8208	5.0548	4.3502	3.1743	2.7858	2.1734	1.1021	2.1830	4.1181	5.7088	6.0562	4.9929	3.0504	3.0807	2.5236		1.7649	2.5294	3.1000	2.5441
H18	3.1743	4.3502	5.0548	4.8208	3.7921	2.7858	2.1734	1.1021	2.1830	3.0504	4.9929	6.0562	5.7088	4.1181	2.5236	3.0807	1.7649		2.5294	2.5441	3.1000
H19	5.5187	6.7698	7.3200	6.7698	5.5187	4.7585	3.5390	2.1982	1.0992	5.3722	7.4839	8.3514	7.4839	5.3722	3.8144	3.8144	2.5294	2.5294		1.7782	1.7782
H20	4.8860	6.2723	7.0228	6.6098	5.3112	4.2627	2.8438	2.1931	1.1001	4.5312	6.9181	8.0964	7.4552	5.3144	2.6194	3.1633	3.1000	2.5441	1.7782		1.7780
H21	5.3112	6.6098	7.0228	6.2723	4.8860	4.2627	2.8438	2.1931	1.1001	5.3144	7.4552	8.0964	6.9181	4.5312	3.1633	2.6194	2.5441	3.1000	1.7782	1.7780

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	120.065	C1	C2	H11	119.848
C1	C6	C5	118.493	C1	C6	C7	120.735
C2	C1	C6	120.889	C2	C1	H10	119.649
C2	C3	C4	119.599	C2	C3	H12	120.201
C3	C2	H11	120.086	C3	C4	C5	120.065
C3	C4	H13	120.086	C4	C3	H12	120.201
C4	C5	C6	120.889	C4	C5	H14	119.649
C5	C4	H13	119.848	C5	C6	C7	120.735
C6	C1	H10	119.461	C6	C5	H14	119.461
C6	C7	C8	113.055	C6	C7	H15	109.401
C6	C7	H16	109.401	C7	C8	C9	112.914
C7	C8	H17	108.707	C7	C8	H18	108.707
C8	C7	H15	109.075	C8	C7	H16	109.075
C8	C9	H19	111.321	C8	C9	H20	110.866
C8	C9	H21	110.866	C9	C8	H17	109.949
C9	C8	H18	109.949	H15	C7	H16	106.629
H17	C8	H18	106.393	H19	C9	H20	107.906
H19	C9	H21	107.906	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=FULL/6-31G

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/6-31G

States and conformations

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