CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-349.247817
Energy at 298.15K	-349.260374
HF Energy	-347.845765
Nuclear repulsion energy	412.103825

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3073	9.98
2	A'	3232	3052	1.47
3	A'	3214	3036	6.24
4	A'	3197	3019	19.70
5	A'	3104	2932	38.09
6	A'	3101	2929	11.75
7	A'	3088	2917	10.28
8	A'	1649	1557	3.80
9	A'	1537	1452	4.93
10	A'	1527	1443	12.85
11	A'	1521	1436	0.23
12	A'	1507	1424	0.60
13	A'	1429	1350	1.25
14	A'	1388	1311	1.05
15	A'	1315	1242	1.25
16	A'	1241	1172	0.53
17	A'	1208	1141	0.05
18	A'	1129	1066	7.25
19	A'	1079	1019	0.19
20	A'	1054	995	2.20
21	A'	1011	955	0.50
22	A'	965	912	0.02
23	A'	924	873	0.27
24	A'	909	858	1.82
25	A'	824	779	0.52
26	A'	760	718	40.77
27	A'	692	654	12.73
28	A'	585	553	3.18
29	A'	502	474	5.46
30	A'	311	294	0.04
31	A'	277	261	0.50
32	A'	101	95	0.23
33	A"	3241	3061	17.21
34	A"	3215	3037	4.21
35	A"	3194	3017	26.37
36	A"	3161	2985	12.46
37	A"	3139	2965	1.26
38	A"	1629	1539	0.48
39	A"	1530	1445	6.09
40	A"	1481	1399	7.21
41	A"	1467	1385	0.76
42	A"	1351	1276	0.72
43	A"	1330	1256	0.05
44	A"	1262	1192	0.31
45	A"	1186	1120	0.01
46	A"	1132	1069	3.87
47	A"	1074	1014	0.99
48	A"	941	888	0.01
49	A"	883	834	0.70
50	A"	864	816	0.05
51	A"	753	711	1.53
52	A"	621	586	0.02
53	A"	407	384	0.00
54	A"	344	325	0.04
55	A"	252	238	0.01
56	A"	91	86	0.01
57	A"	39	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41108.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 38827.2 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 MP2/6-31G(2df,p)

A	B	C
0.14451	0.02884	0.02580

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	-0.730	1.202
C2	0.398	-2.124	1.206
C3	0.398	-2.826	0.000
C4	0.398	-2.124	-1.206
C5	0.398	-0.730	-1.202
C6	0.401	-0.015	0.000
C7	0.350	1.488	0.000
C8	-1.091	2.007	0.000
C9	-1.153	3.532	0.000
H10	0.401	-0.188	2.144
H11	0.401	-2.661	2.148
H12	0.401	-3.910	0.000
H13	0.401	-2.661	-2.148
H14	0.401	-0.188	-2.144
H15	0.873	1.876	0.880
H16	0.873	1.876	-0.880
H17	-1.611	1.610	-0.877
H18	-1.611	1.610	0.877
H19	-2.185	3.885	0.000
H20	-0.657	3.943	0.882
H21	-0.657	3.943	-0.882

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		1.3944	2.4166	2.7828	2.4047	1.3988	2.5232	3.3391	4.6913	1.0863	2.1505	3.4001	3.8674	3.3900	2.6680	3.3694	3.7188	3.1006	5.4233	4.8009	5.2240
C2	1.3944		1.3953	2.4118	2.7828	2.4296	3.8085	4.5535	5.9870	2.1511	1.0847	2.1550	3.3969	3.8691	4.0412	4.5363	4.7236	4.2525	6.6509	6.1666	6.5024
C3	2.4166	1.3953		1.3953	2.4166	2.8111	4.3144	5.0570	6.5440	3.3992	2.1547	1.0841	2.1547	3.3992	4.8071	4.8071	4.9477	4.9477	7.1910	6.9072	6.9072
C4	2.7828	2.4118	1.3953		1.3944	2.4296	3.8085	4.5535	5.9870	3.8691	3.3969	2.1550	1.0847	2.1511	4.5363	4.0412	4.2525	4.7236	6.6509	6.5024	6.1666
C5	2.4047	2.7828	2.4166	1.3944		1.3988	2.5232	3.3391	4.6913	3.3900	3.8674	3.4001	2.1505	1.0863	3.3694	2.6680	3.1006	3.7188	5.4233	5.2240	4.8009
C6	1.3988	2.4296	2.8111	2.4296	1.3988		1.5039	2.5123	3.8718	2.1512	3.4084	3.8952	3.4084	2.1512	2.1384	2.1384	2.7304	2.7304	4.6793	4.1906	4.1906
C7	2.5232	3.8085	4.3144	3.8085	2.5232	1.5039		1.5309	2.5363	2.7222	4.6725	5.3984	4.6725	2.7222	1.0950	1.0950	2.1513	2.1513	3.4886	2.7960	2.7960
C8	3.3391	4.5535	5.0570	4.5535	3.3391	2.5123	1.5309		1.5260	3.4118	5.3507	6.1022	5.3507	3.4118	2.1558	2.1558	1.0942	1.0942	2.1738	2.1713	2.1713
C9	4.6913	5.9870	6.5440	5.9870	4.6913	3.8718	2.5363	1.5260		4.5660	6.7363	7.6023	6.7363	4.5660	2.7602	2.7602	2.1617	2.1617	1.0914	1.0921	1.0921
H10	1.0863	2.1511	3.3992	3.8691	3.3900	2.1512	2.7222	3.4118	4.5660		2.4726	4.2952	4.9537	4.2883	2.4660	3.6921	4.0504	2.9810	5.2798	4.4474	5.2292
H11	2.1505	1.0847	2.1547	3.3969	3.8674	3.4084	4.6725	5.3507	6.7363	2.4726		2.4851	4.2967	4.9537	4.7342	5.4752	5.6070	4.8893	7.3590	6.8070	7.3427
H12	3.4001	2.1550	1.0841	2.1550	3.4001	3.8952	5.3984	6.1022	7.6023	4.2952	2.4851		2.4851	4.2952	5.8715	5.8715	5.9402	5.9402	8.2131	7.9730	7.9730
H13	3.8674	3.3969	2.1547	1.0847	2.1505	3.4084	4.6725	5.3507	6.7363	4.9537	4.2967	2.4851		2.4726	5.4752	4.7342	4.8893	5.6070	7.3590	7.3427	6.8070
H14	3.3900	3.8691	3.3992	2.1511	1.0863	2.1512	2.7222	3.4118	4.5660	4.2883	4.9537	4.2952	2.4726		3.6921	2.4660	2.9810	4.0504	5.2798	5.2292	4.4474
H15	2.6680	4.0412	4.8071	4.5363	3.3694	2.1384	1.0950	2.1558	2.7602	2.4660	4.7342	5.8715	5.4752	3.6921		1.7608	3.0542	2.4981	3.7634	2.5716	3.1175
H16	3.3694	4.5363	4.8071	4.0412	2.6680	2.1384	1.0950	2.1558	2.7602	3.6921	5.4752	5.8715	4.7342	2.4660	1.7608		2.4981	3.0542	3.7634	3.1175	2.5716
H17	3.7188	4.7236	4.9477	4.2525	3.1006	2.7304	2.1513	1.0942	2.1617	4.0504	5.6070	5.9402	4.8893	2.9810	3.0542	2.4981		1.7534	2.5051	3.0737	2.5209
H18	3.1006	4.2525	4.9477	4.7236	3.7188	2.7304	2.1513	1.0942	2.1617	2.9810	4.8893	5.9402	5.6070	4.0504	2.4981	3.0542	1.7534		2.5051	2.5209	3.0737
H19	5.4233	6.6509	7.1910	6.6509	5.4233	4.6793	3.4886	2.1738	1.0914	5.2798	7.3590	8.2131	7.3590	5.2798	3.7634	3.7634	2.5051	2.5051		1.7654	1.7654
H20	4.8009	6.1666	6.9072	6.5024	5.2240	4.1906	2.7960	2.1713	1.0921	4.4474	6.8070	7.9730	7.3427	5.2292	2.5716	3.1175	3.0737	2.5209	1.7654		1.7639
H21	5.2240	6.5024	6.9072	6.1666	4.8009	4.1906	2.7960	2.1713	1.0921	5.2292	7.3427	7.9730	6.8070	4.4474	3.1175	2.5716	2.5209	3.0737	1.7654	1.7639

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	120.058	C1	C2	H11	119.810
C1	C6	C5	118.535	C1	C6	C7	120.708
C2	C1	C6	120.877	C2	C1	H10	119.745
C2	C3	C4	119.596	C2	C3	H12	120.202
C3	C2	H11	120.132	C3	C4	C5	120.058
C3	C4	H13	120.132	C4	C3	H12	120.202
C4	C5	C6	120.877	C4	C5	H14	119.745
C5	C4	H13	119.810	C5	C6	C7	120.708
C6	C1	H10	119.378	C6	C5	H14	119.378
C6	C7	C8	111.752	C6	C7	H15	109.736
C6	C7	H16	109.736	C7	C8	C9	112.135
C7	C8	H17	108.934	C7	C8	H18	108.934
C8	C7	H15	109.236	C8	C7	H16	109.236
C8	C9	H19	111.221	C8	C9	H20	110.972
C8	C9	H21	110.972	C9	C8	H17	110.087
C9	C8	H18	110.087	H15	C7	H16	107.025
H17	C8	H18	106.492	H19	C9	H20	107.904
H19	C9	H21	107.904	H20	C9	H21	107.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

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