CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-344.145002
Energy at 298.15K	-344.157208
HF Energy	-343.625925
Nuclear repulsion energy	404.293930

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3097	3.23
2	A'	3527	3076	1.12
3	A'	3511	3061	0.84
4	A'	3501	3052	0.25
5	A'	3404	2968	7.50
6	A'	3394	2960	2.87
7	A'	3372	2940	3.94
8	A'	1753	1528	2.54
9	A'	1744	1521	0.34
10	A'	1723	1503	0.22
11	A'	1705	1486	1.27
12	A'	1643	1433	9.34
13	A'	1623	1415	1.68
14	A'	1569	1368	1.03
15	A'	1458	1271	19.52
16	A'	1330	1160	3.04
17	A'	1278	1114	0.02
18	A'	1236	1078	1.81
19	A'	1167	1017	0.01
20	A'	1110	967	0.15
21	A'	1076	938	0.04
22	A'	1073	936	1.14
23	A'	1012	882	0.33
24	A'	990	864	0.89
25	A'	872	760	0.75
26	A'	806	703	9.08
27	A'	763	665	7.46
28	A'	625	545	1.98
29	A'	528	460	1.92
30	A'	325	283	0.03
31	A'	296	258	0.22
32	A'	107	94	0.09
33	A"	3554	3098	4.42
34	A"	3520	3069	4.55
35	A"	3518	3067	2.25
36	A"	3508	3059	0.05
37	A"	3503	3054	0.12
38	A"	1736	1514	1.64
39	A"	1728	1507	0.20
40	A"	1591	1387	7.37
41	A"	1473	1285	0.19
42	A"	1453	1267	0.09
43	A"	1401	1221	0.06
44	A"	1309	1141	0.01
45	A"	1243	1084	0.05
46	A"	1182	1031	0.44
47	A"	1148	1001	0.57
48	A"	1061	925	0.00
49	A"	972	847	0.06
50	A"	933	813	0.00
51	A"	812	708	2.27
52	A"	662	577	0.00
53	A"	438	382	0.00
54	A"	347	303	0.02
55	A"	238	207	0.00
56	A"	85	74	0.00
57	A"	34	30	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44760.0 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 39026.3 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/STO-3G

A	B	C
0.14097	0.02751	0.02462

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.395	-0.765	1.226
C2	0.395	-2.184	1.228
C3	0.395	-2.899	0.000
C4	0.395	-2.184	-1.228
C5	0.395	-0.765	-1.226
C6	0.396	-0.034	0.000
C7	0.362	1.519	0.000
C8	-1.105	2.087	0.000
C9	-1.139	3.650	0.000
H10	0.400	-0.217	2.186
H11	0.398	-2.732	2.188
H12	0.396	-4.003	0.000
H13	0.398	-2.732	-2.188
H14	0.400	-0.217	-2.186
H15	0.898	1.905	0.893
H16	0.898	1.905	-0.893
H17	-1.646	1.705	-0.891
H18	-1.646	1.705	0.891
H19	-2.181	4.021	0.000
H20	-0.630	4.056	0.895
H21	-0.630	4.056	-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		1.4198	2.4614	2.8354	2.4521	1.4273	2.5917	3.4478	4.8313	1.1051	2.1899	3.4630	3.9401	3.4557	2.7364	3.4447	3.8398	3.2211	5.5713	4.9393	5.3651
C2	1.4198		1.4209	2.4564	2.8354	2.4765	3.9014	4.6911	6.1560	2.1882	1.1047	2.1948	3.4594	3.9405	4.1333	4.6335	4.8765	4.4050	6.8300	6.3326	6.6706
C3	2.4614	1.4209		1.4209	2.4614	2.8649	4.4175	5.2067	6.7255	3.4600	2.1939	1.1044	2.1939	3.4600	4.9114	4.9114	5.1135	5.1135	7.3833	7.0863	7.0863
C4	2.8354	2.4564	1.4209		1.4198	2.4765	3.9014	4.6911	6.1560	3.9405	3.4594	2.1948	1.1047	2.1882	4.6335	4.1333	4.4050	4.8765	6.8300	6.6706	6.3326
C5	2.4521	2.8354	2.4614	1.4198		1.4273	2.5917	3.4478	4.8313	3.4557	3.9401	3.4630	2.1899	1.1051	3.4447	2.7364	3.2211	3.8398	5.5713	5.3651	4.9393
C6	1.4273	2.4765	2.8649	2.4765	1.4273		1.5528	2.5986	3.9905	2.1935	3.4736	3.9694	3.4736	2.1935	2.1923	2.1923	2.8258	2.8258	4.8043	4.3103	4.3103
C7	2.5917	3.9014	4.4175	3.9014	2.5917	1.5528		1.5739	2.6067	2.7913	4.7807	5.5219	4.7807	2.7913	1.1103	1.1103	2.2049	2.2049	3.5679	2.8676	2.8676
C8	3.4478	4.6911	5.2067	4.6911	3.4478	2.5986	1.5739		1.5627	3.5145	5.5020	6.2728	5.5020	3.5145	2.2009	2.2009	1.1101	1.1101	2.2127	2.2137	2.2137
C9	4.8313	6.1560	6.7255	6.1560	4.8313	3.9905	2.6067	1.5627		4.7005	6.9191	7.8053	6.9191	4.7005	2.8270	2.8270	2.1986	2.1986	1.1064	1.1062	1.1062
H10	1.1051	2.1882	3.4600	3.9405	3.4557	2.1935	2.7913	3.5145	4.7005		2.5153	4.3721	5.0452	4.3718	2.5340	3.7717	4.1644	3.0910	5.4218	4.5807	5.3671
H11	2.1899	1.1047	2.1939	3.4594	3.9401	3.4736	4.7807	5.5020	6.9191	2.5153		2.5300	4.3751	5.0452	4.8400	5.5889	5.7739	5.0541	7.5524	6.9860	7.5255
H12	3.4630	2.1948	1.1044	2.1948	3.4630	3.9694	5.5219	6.2728	7.8053	4.3721	2.5300		2.5300	4.3721	5.9959	5.9959	6.1272	6.1272	8.4277	8.1732	8.1732
H13	3.9401	3.4594	2.1939	1.1047	2.1899	3.4736	4.7807	5.5020	6.9191	5.0452	4.3751	2.5300		2.5153	5.5889	4.8400	5.0541	5.7739	7.5524	7.5255	6.9860
H14	3.4557	3.9405	3.4600	2.1882	1.1051	2.1935	2.7913	3.5145	4.7005	4.3718	5.0452	4.3721	2.5153		3.7717	2.5340	3.0910	4.1644	5.4218	5.3671	4.5807
H15	2.7364	4.1333	4.9114	4.6335	3.4447	2.1923	1.1103	2.2009	2.8270	2.5340	4.8400	5.9959	5.5889	3.7717		1.7852	3.1134	2.5521	3.8416	2.6391	3.1873
H16	3.4447	4.6335	4.9114	4.1333	2.7364	2.1923	1.1103	2.2009	2.8270	3.7717	5.5889	5.9959	4.8400	2.5340	1.7852		2.5521	3.1134	3.8416	3.1873	2.6391
H17	3.8398	4.8765	5.1135	4.4050	3.2211	2.8258	2.2049	1.1101	2.1986	4.1644	5.7739	6.1272	5.0541	3.0910	3.1134	2.5521		1.7815	2.5386	3.1220	2.5611
H18	3.2211	4.4050	5.1135	4.8765	3.8398	2.8258	2.2049	1.1101	2.1986	3.0910	5.0541	6.1272	5.7739	4.1644	2.5521	3.1134	1.7815		2.5386	2.5611	3.1220
H19	5.5713	6.8300	7.3833	6.8300	5.5713	4.8043	3.5679	2.2127	1.1064	5.4218	7.5524	8.4277	7.5524	5.4218	3.8416	3.8416	2.5386	2.5386		1.7906	1.7906
H20	4.9393	6.3326	7.0863	6.6706	5.3651	4.3103	2.8676	2.2137	1.1062	4.5807	6.9860	8.1732	7.5255	5.3671	2.6391	3.1873	3.1220	2.5611	1.7906		1.7894
H21	5.3651	6.6706	7.0863	6.3326	4.9393	4.3103	2.8676	2.2137	1.1062	5.3671	7.5255	8.1732	6.9860	4.5807	3.1873	2.6391	2.5611	3.1220	1.7906	1.7894

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	109.696
C6	C7	H16	109.696	C7	C8	C9	112.415
C7	C8	H17	109.252	C7	C8	H18	109.252
C8	C7	H15	108.932	C8	C7	H16	108.932
C8	C9	H19	110.832	C8	C9	H20	110.922
C8	C9	H21	110.922	C9	C8	H17	109.521
C9	C8	H18	109.521	H15	C7	H16	107.011
H17	C8	H18	106.716	H19	C9	H20	108.045
H19	C9	H21	108.045	H20	C9	H21	107.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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/STO-3G

States and conformations

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