CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-349.463098
Energy at 298.15K	-349.453223
HF Energy	-347.809747
Nuclear repulsion energy	412.506288

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3384	3189	26.45
2	A'	3360	3166	12.19
3	A'	3344	3151	11.63
4	A'	3262	3074	59.06
5	A'	3203	3018	69.67
6	A'	3201	3016	29.33
7	A'	3194	3009	16.72
8	A'	1812	1707	7.06
9	A'	1671	1575	15.06
10	A'	1656	1560	3.42
11	A'	1642	1547	0.00
12	A'	1634	1540	0.44
13	A'	1565	1475	0.47
14	A'	1535	1446	0.62
15	A'	1441	1358	4.98
16	A'	1321	1245	0.28
17	A'	1301	1226	0.20
18	A'	1212	1142	4.83
19	A'	1132	1066	1.97
20	A'	1122	1057	0.10
21	A'	1113	1048	0.23
22	A'	1090	1027	0.09
23	A'	1035	975	1.24
24	A'	967	911	0.42
25	A'	888	837	4.95
26	A'	835	786	41.10
27	A'	781	735	25.12
28	A'	643	606	4.38
29	A'	551	519	7.11
30	A'	332	313	0.04
31	A'	304	287	0.72
32	A'	113	107	0.27
33	A"	3370	3176	56.91
34	A"	3346	3153	6.35
35	A"	3262	3074	100.02
36	A"	3239	3052	5.73
37	A"	3220	3034	0.33
38	A"	1784	1681	2.06
39	A"	1644	1549	4.30
40	A"	1620	1526	8.99
41	A"	1488	1402	0.45
42	A"	1445	1361	0.31
43	A"	1382	1302	0.29
44	A"	1336	1258	0.04
45	A"	1247	1175	0.19
46	A"	1184	1116	3.38
47	A"	1153	1086	0.13
48	A"	1097	1034	0.01
49	A"	958	903	0.04
50	A"	948	893	0.34
51	A"	800	754	0.66
52	A"	682	642	0.01
53	A"	456	430	0.00
54	A"	371	349	0.10
55	A"	259	244	0.00
56	A"	93	88	0.01
57	A"	44	42	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43534.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 41018.6 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	120.176	C1	C2	H11	119.778
C1	C6	C5	118.215	C1	C6	C7	120.885
C2	C1	C6	121.009	C2	C1	H10	119.500
C2	C3	C4	119.416	C2	C3	H12	120.292
C3	C2	H11	120.046	C3	C4	C5	120.176
C3	C4	H13	120.046	C4	C3	H12	120.292
C4	C5	C6	121.009	C4	C5	H14	119.500
C5	C4	H13	119.778	C5	C6	C7	120.885
C6	C1	H10	119.490	C6	C5	H14	119.490
C6	C7	C8	113.057	C6	C7	H15	109.483
C6	C7	H16	109.483	C7	C8	C9	112.664
C7	C8	H17	109.138	C7	C8	H18	109.138
C8	C7	H15	109.094	C8	C7	H16	109.094
C8	C9	H19	111.157	C8	C9	H20	111.224
C8	C9	H21	111.224	C9	C8	H17	109.710
C9	C8	H18	109.710	H15	C7	H16	106.411
H17	C8	H18	106.275	H19	C9	H20	107.712
H19	C9	H21	107.712	H20	C9	H21	107.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G2

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: G2

States and conformations

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