CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-346.675476
Energy at 298.15K	-346.688095
HF Energy	-345.874718
Nuclear repulsion energy	408.403658

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3070	14.82
2	A'	3190	3044	2.82
3	A'	3171	3027	8.46
4	A'	3153	3010	28.40
5	A'	3086	2946	27.34
6	A'	3078	2938	20.85
7	A'	3064	2925	14.58
8	A'	1607	1534	3.53
9	A'	1605	1532	4.49
10	A'	1589	1517	1.81
11	A'	1575	1503	0.86
12	A'	1538	1468	12.90
13	A'	1491	1423	2.55
14	A'	1418	1353	0.89
15	A'	1360	1298	0.20
16	A'	1250	1193	0.07
17	A'	1230	1174	0.05
18	A'	1145	1093	11.23
19	A'	1059	1011	2.01
20	A'	1032	985	0.67
21	A'	1021	975	0.05
22	A'	925	883	0.00
23	A'	907	865	0.60
24	A'	874	834	0.50
25	A'	819	782	0.19
26	A'	737	704	62.19
27	A'	684	653	17.52
28	A'	609	581	3.57
29	A'	506	483	9.88
30	A'	316	301	0.01
31	A'	283	270	0.67
32	A'	100	95	0.41
33	A"	3200	3055	25.85
34	A"	3171	3026	7.54
35	A"	3156	3012	42.01
36	A"	3130	2988	4.58
37	A"	3106	2965	2.96
38	A"	1603	1530	7.49
39	A"	1589	1517	0.60
40	A"	1502	1434	8.06
41	A"	1411	1347	1.02
42	A"	1381	1318	0.05
43	A"	1340	1279	0.19
44	A"	1298	1239	0.19
45	A"	1240	1183	0.08
46	A"	1162	1109	2.86
47	A"	1084	1034	1.17
48	A"	919	878	0.44
49	A"	916	874	0.65
50	A"	839	800	0.02
51	A"	760	725	1.75
52	A"	658	628	0.03
53	A"	413	394	0.00
54	A"	353	337	0.10
55	A"	249	238	0.01
56	A"	93	88	0.00
57	A"	45	43	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41126.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 39254.9 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 MP2/3-21G

A	B	C
0.14155	0.02829	0.02533

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.402	-0.740	1.214
C2	0.402	-2.147	1.217
C3	0.402	-2.855	0.000
C4	0.402	-2.147	-1.217
C5	0.402	-0.740	-1.214
C6	0.407	-0.019	0.000
C7	0.356	1.504	0.000
C8	-1.103	2.030	0.000
C9	-1.170	3.575	0.000
H10	0.406	-0.197	2.159
H11	0.405	-2.686	2.162
H12	0.405	-3.942	0.000
H13	0.405	-2.686	-2.162
H14	0.406	-0.197	-2.159
H15	0.882	1.891	0.885
H16	0.882	1.891	-0.885
H17	-1.621	1.631	-0.882
H18	-1.621	1.631	0.882
H19	-2.210	3.924	0.000
H20	-0.672	3.983	0.888
H21	-0.672	3.983	-0.888

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		1.4070	2.4389	2.8088	2.4279	1.4115	2.5517	3.3781	4.7502	1.0899	2.1648	3.4249	3.8966	3.4162	2.6944	3.3998	3.7560	3.1342	5.4811	4.8546	5.2800
C2	1.4070		1.4082	2.4342	2.8088	2.4509	3.8488	4.6036	6.0575	2.1656	1.0877	2.1692	3.4216	3.8987	4.0798	4.5777	4.7720	4.2984	6.7196	6.2322	6.5698
C3	2.4389	1.4082		1.4082	2.4389	2.8356	4.3595	5.1117	6.6196	3.4245	2.1684	1.0873	2.1684	3.4245	4.8519	4.8519	4.9995	4.9995	7.2644	6.9789	6.9789
C4	2.8088	2.4342	1.4082		1.4070	2.4509	3.8488	4.6036	6.0575	3.8987	3.4216	2.1692	1.0877	2.1656	4.5777	4.0798	4.2984	4.7720	6.7196	6.5698	6.2322
C5	2.4279	2.8088	2.4389	1.4070		1.4115	2.5517	3.3781	4.7502	3.4162	3.8966	3.4249	2.1648	1.0899	3.3998	2.6944	3.1342	3.7560	5.4811	5.2800	4.8546
C6	1.4115	2.4509	2.8356	2.4509	1.4115		1.5245	2.5456	3.9253	2.1661	3.4327	3.9228	3.4327	2.1661	2.1588	2.1588	2.7594	2.7594	4.7322	4.2396	4.2396
C7	2.5517	3.8488	4.3595	3.8488	2.5517	1.5245		1.5514	2.5728	2.7489	4.7152	5.4468	4.7152	2.7489	1.0999	1.0999	2.1691	2.1691	3.5268	2.8269	2.8269
C8	3.3781	4.6036	5.1117	4.6036	3.3781	2.5456	1.5514		1.5465	3.4494	5.4027	6.1598	5.4027	3.4494	2.1780	2.1780	1.0982	1.0982	2.1932	2.1884	2.1884
C9	4.7502	6.0575	6.6196	6.0575	4.7502	3.9253	2.5728	1.5465		4.6231	6.8086	7.6806	6.8086	4.6231	2.7983	2.7983	2.1822	2.1822	1.0963	1.0968	1.0968
H10	1.0899	2.1656	3.4245	3.8987	3.4162	2.1661	2.7489	3.4494	4.6231		2.4892	4.3232	4.9864	4.3177	2.4914	3.7219	4.0865	3.0134	5.3369	4.5001	5.2837
H11	2.1648	1.0877	2.1684	3.4216	3.8966	3.4327	4.7152	5.4027	6.8086	2.4892		2.5004	4.3236	4.9864	4.7756	5.5193	5.6575	4.9375	7.4296	6.8748	7.4121
H12	3.4249	2.1692	1.0873	2.1692	3.4249	3.9228	5.4468	6.1598	7.6806	4.3232	2.5004		2.5004	4.3232	5.9195	5.9195	5.9952	5.9952	8.2891	8.0475	8.0475
H13	3.8966	3.4216	2.1684	1.0877	2.1648	3.4327	4.7152	5.4027	6.8086	4.9864	4.3236	2.5004		2.4892	5.5193	4.7756	4.9375	5.6575	7.4296	7.4121	6.8748
H14	3.4162	3.8987	3.4245	2.1656	1.0899	2.1661	2.7489	3.4494	4.6231	4.3177	4.9864	4.3232	2.4892		3.7219	2.4914	3.0134	4.0865	5.3369	5.2837	4.5001
H15	2.6944	4.0798	4.8519	4.5777	3.3998	2.1588	1.0999	2.1780	2.7983	2.4914	4.7756	5.9195	5.5193	3.7219		1.7707	3.0753	2.5166	3.8043	2.6061	3.1521
H16	3.3998	4.5777	4.8519	4.0798	2.6944	2.1588	1.0999	2.1780	2.7983	3.7219	5.5193	5.9195	4.7756	2.4914	1.7707		2.5166	3.0753	3.8043	3.1521	2.6061
H17	3.7560	4.7720	4.9995	4.2984	3.1342	2.7594	2.1691	1.0982	2.1822	4.0865	5.6575	5.9952	4.9375	3.0134	3.0753	2.5166		1.7645	2.5262	3.0932	2.5367
H18	3.1342	4.2984	4.9995	4.7720	3.7560	2.7594	2.1691	1.0982	2.1822	3.0134	4.9375	5.9952	5.6575	4.0865	2.5166	3.0753	1.7645		2.5262	2.5367	3.0932
H19	5.4811	6.7196	7.2644	6.7196	5.4811	4.7322	3.5268	2.1932	1.0963	5.3369	7.4296	8.2891	7.4296	5.3369	3.8043	3.8043	2.5262	2.5262		1.7766	1.7766
H20	4.8546	6.2322	6.9789	6.5698	5.2800	4.2396	2.8269	2.1884	1.0968	4.5001	6.8748	8.0475	7.4121	5.2837	2.6061	3.1521	3.0932	2.5367	1.7766		1.7757
H21	5.2800	6.5698	6.9789	6.2322	4.8546	4.2396	2.8269	2.1884	1.0968	5.2837	7.4121	8.0475	6.8748	4.5001	3.1521	2.6061	2.5367	3.0932	1.7766	1.7757

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	120.068	C1	C2	H11	119.843
C1	C6	C5	118.635	C1	C6	C7	120.656
C2	C1	C6	120.810	C2	C1	H10	119.755
C2	C3	C4	119.608	C2	C3	H12	120.196
C3	C2	H11	120.089	C3	C4	C5	120.068
C3	C4	H13	120.089	C4	C3	H12	120.196
C4	C5	C6	120.810	C4	C5	H14	119.755
C5	C4	H13	119.843	C5	C6	C7	120.656
C6	C1	H10	119.433	C6	C5	H14	119.433
C6	C7	C8	111.704	C6	C7	H15	109.624
C6	C7	H16	109.624	C7	C8	C9	112.298
C7	C8	H17	108.696	C7	C8	H18	108.696
C8	C7	H15	109.284	C8	C7	H16	109.284
C8	C9	H19	111.022	C8	C9	H20	110.615
C8	C9	H21	110.615	C9	C8	H17	110.043
C9	C8	H18	110.043	H15	C7	H16	107.214
H17	C8	H18	106.903	H19	C9	H20	108.200
H19	C9	H21	108.200	H20	C9	H21	108.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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