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	-349.005658
Energy at 298.15K	-349.018107
HF Energy	-347.808120
Nuclear repulsion energy	411.698418

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'	3246	3058	16.88
2	A'	3225	3038	2.21
3	A'	3207	3022	9.13
4	A'	3193	3008	27.50
5	A'	3102	2923	47.98
6	A'	3100	2921	11.54
7	A'	3084	2906	14.22
8	A'	1684	1587	3.40
9	A'	1571	1481	6.15
10	A'	1559	1469	12.78
11	A'	1557	1467	0.44
12	A'	1547	1458	0.87
13	A'	1471	1386	1.88
14	A'	1426	1343	0.81
15	A'	1344	1266	1.00
16	A'	1259	1186	0.16
17	A'	1235	1164	0.06
18	A'	1149	1083	7.90
19	A'	1094	1031	0.25
20	A'	1071	1009	2.41
21	A'	1026	967	0.40
22	A'	934	880	1.46
23	A'	898	846	0.13
24	A'	869	819	0.36
25	A'	833	785	0.02
26	A'	738	695	62.40
27	A'	620	584	7.50
28	A'	543	511	1.59
29	A'	486	458	4.98
30	A'	317	299	0.01
31	A'	279	263	0.62
32	A'	102	96	0.28
33	A"	3233	3046	27.84
34	A"	3208	3022	7.24
35	A"	3190	3006	35.72
36	A"	3154	2972	17.19
37	A"	3131	2950	2.76
38	A"	1663	1567	0.60
39	A"	1564	1474	6.91
40	A"	1513	1426	7.79
41	A"	1473	1388	0.27
42	A"	1380	1301	0.66
43	A"	1357	1278	0.13
44	A"	1293	1218	0.39
45	A"	1217	1146	0.03
46	A"	1156	1090	3.83
47	A"	1097	1033	1.15
48	A"	904	852	0.72
49	A"	891	840	0.02
50	A"	840	791	0.03
51	A"	760	716	1.42
52	A"	637	600	0.02
53	A"	401	378	0.00
54	A"	352	332	0.06
55	A"	255	240	0.01
56	A"	91	85	0.01
57	A"	40	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41282.5 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 38896.4 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
0.14450	0.02876	0.02573

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	0.396	-0.731	1.204
C2	0.396	-2.127	1.207
C3	0.397	-2.829	0.000
C4	0.396	-2.127	-1.207
C5	0.396	-0.731	-1.204
C6	0.400	-0.016	0.000
C7	0.348	1.488	0.000
C8	-1.089	2.013	0.000
C9	-1.149	3.537	0.000
H10	0.400	-0.189	2.149
H11	0.400	-2.666	2.152
H12	0.400	-3.917	0.000
H13	0.400	-2.666	-2.152
H14	0.400	-0.189	-2.149
H15	0.875	1.875	0.881
H16	0.875	1.875	-0.881
H17	-1.612	1.618	-0.879
H18	-1.612	1.618	0.879
H19	-2.184	3.892	0.000
H20	-0.652	3.947	0.884
H21	-0.652	3.947	-0.884

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		1.3954	2.4187	2.7854	2.4077	1.4003	2.5250	3.3451	4.6964	1.0897	2.1541	3.4053	3.8734	3.3965	2.6693	3.3717	3.7265	3.1074	5.4294	4.8054	5.2298
C2	1.3954		1.3964	2.4137	2.7854	2.4313	3.8109	4.5612	5.9936	2.1544	1.0880	2.1588	3.4019	3.8751	4.0432	4.5389	4.7331	4.2616	6.6584	6.1725	6.5091
C3	2.4187	1.3964		1.3964	2.4187	2.8131	4.3172	5.0654	6.5512	3.4041	2.1583	1.0876	2.1583	3.4041	4.8096	4.8096	4.9579	4.9579	7.1992	6.9141	6.9141
C4	2.7854	2.4137	1.3964		1.3954	2.4313	3.8109	4.5612	5.9936	3.8751	3.4019	2.1588	1.0880	2.1544	4.5389	4.0432	4.2616	4.7331	6.6584	6.5091	6.1725
C5	2.4077	2.7854	2.4187	1.3954		1.4003	2.5250	3.3451	4.6964	3.3965	3.8734	3.4053	2.1541	1.0897	3.3717	2.6693	3.1074	3.7265	5.4294	5.2298	4.8054
C6	1.4003	2.4313	2.8131	2.4313	1.4003		1.5047	2.5173	3.8762	2.1561	3.4133	3.9007	3.4133	2.1561	2.1395	2.1395	2.7367	2.7367	4.6849	4.1952	4.1952
C7	2.5250	3.8109	4.3172	3.8109	2.5250	1.5047		1.5301	2.5379	2.7265	4.6780	5.4047	4.6780	2.7265	1.0974	1.0974	2.1516	2.1516	3.4913	2.7987	2.7987
C8	3.3451	4.5612	5.0654	4.5612	3.3451	2.5173	1.5301		1.5247	3.4188	5.3612	6.1143	5.3612	3.4188	2.1571	2.1571	1.0963	1.0963	2.1740	2.1710	2.1710
C9	4.6964	5.9936	6.5512	5.9936	4.6964	3.8762	2.5379	1.5247		4.5721	6.7456	7.6131	6.7456	4.5721	2.7635	2.7635	2.1610	2.1610	1.0939	1.0944	1.0944
H10	1.0897	2.1544	3.4041	3.8751	3.3965	2.1561	2.7265	3.4188	4.5721		2.4762	4.3026	4.9631	4.2983	2.4685	3.6972	4.0595	2.9878	5.2867	4.4519	5.2367
H11	2.1541	1.0880	2.1583	3.4019	3.8734	3.4133	4.6780	5.3612	6.7456	2.4762		2.4894	4.3042	4.9631	4.7386	5.4809	5.6195	4.9006	7.3692	6.8151	7.3525
H12	3.4053	2.1588	1.0876	2.1588	3.4053	3.9007	5.4047	6.1143	7.6131	4.3026	2.4894		2.4894	4.3026	5.8774	5.8774	5.9539	5.9539	8.2248	7.9834	7.9834
H13	3.8734	3.4019	2.1583	1.0880	2.1541	3.4133	4.6780	5.3612	6.7456	4.9631	4.3042	2.4894		2.4762	5.4809	4.7386	4.9006	5.6195	7.3692	7.3525	6.8151
H14	3.3965	3.8751	3.4041	2.1544	1.0897	2.1561	2.7265	3.4188	4.5721	4.2983	4.9631	4.3026	2.4762		3.6972	2.4685	2.9878	4.0595	5.2867	5.2367	4.4519
H15	2.6693	4.0432	4.8096	4.5389	3.3717	2.1395	1.0974	2.1571	2.7635	2.4685	4.7386	5.8774	5.4809	3.6972		1.7626	3.0574	2.5001	3.7685	2.5746	3.1219
H16	3.3717	4.5389	4.8096	4.0432	2.6693	2.1395	1.0974	2.1571	2.7635	3.6972	5.4809	5.8774	4.7386	2.4685	1.7626		2.5001	3.0574	3.7685	3.1219	2.5746
H17	3.7265	4.7331	4.9579	4.2616	3.1074	2.7367	2.1516	1.0963	2.1610	4.0595	5.6195	5.9539	4.9006	2.9878	3.0574	2.5001		1.7572	2.5040	3.0752	2.5197
H18	3.1074	4.2616	4.9579	4.7331	3.7265	2.7367	2.1516	1.0963	2.1610	2.9878	4.9006	5.9539	5.6195	4.0595	2.5001	3.0574	1.7572		2.5040	2.5197	3.0752
H19	5.4294	6.6584	7.1992	6.6584	5.4294	4.6849	3.4913	2.1740	1.0939	5.2867	7.3692	8.2248	7.3692	5.2867	3.7685	3.7685	2.5040	2.5040		1.7697	1.7697
H20	4.8054	6.1725	6.9141	6.5091	5.2298	4.1952	2.7987	2.1710	1.0944	4.4519	6.8151	7.9834	7.3525	5.2367	2.5746	3.1219	3.0752	2.5197	1.7697		1.7689
H21	5.2298	6.5091	6.9141	6.1725	4.8054	4.1952	2.7987	2.1710	1.0944	5.2367	7.3525	7.9834	6.8151	4.4519	3.1219	2.5746	2.5197	3.0752	1.7697	1.7689

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	120.080	C1	C2	H11	119.803
C1	C6	C5	118.567	C1	C6	C7	120.689
C2	C1	C6	120.838	C2	C1	H10	119.705
C2	C3	C4	119.596	C2	C3	H12	120.202
C3	C2	H11	120.117	C3	C4	C5	120.080
C3	C4	H13	120.117	C4	C3	H12	120.202
C4	C5	C6	120.838	C4	C5	H14	119.705
C5	C4	H13	119.803	C5	C6	C7	120.689
C6	C1	H10	119.455	C6	C5	H14	119.455
C6	C7	C8	112.090	C6	C7	H15	109.621
C6	C7	H16	109.621	C7	C8	C9	112.359
C7	C8	H17	108.893	C7	C8	H18	108.893
C8	C7	H15	109.260	C8	C7	H16	109.260
C8	C9	H19	111.171	C8	C9	H20	110.905
C8	C9	H21	110.905	C9	C8	H17	109.997
C9	C8	H18	109.997	H15	C7	H16	106.847
H17	C8	H18	106.522	H19	C9	H20	107.943
H19	C9	H21	107.943	H20	C9	H21	107.834

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)