CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-349.728404
Energy at 298.15K	-349.740768
HF Energy	-349.728404
Nuclear repulsion energy	408.132464

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3115	16.90
2	A'	3111	3093	4.16
3	A'	3094	3076	10.70
4	A'	3051	3033	28.31
5	A'	2964	2947	71.27
6	A'	2962	2945	15.03
7	A'	2953	2936	5.03
8	A'	1615	1606	6.73
9	A'	1480	1471	11.72
10	A'	1432	1424	5.01
11	A'	1417	1409	0.03
12	A'	1407	1399	0.38
13	A'	1346	1338	0.58
14	A'	1321	1314	2.90
15	A'	1254	1247	2.26
16	A'	1195	1188	2.08
17	A'	1156	1150	0.13
18	A'	1076	1070	6.54
19	A'	1040	1034	0.40
20	A'	1027	1022	3.06
21	A'	985	979	0.38
22	A'	968	963	0.01
23	A'	899	893	0.03
24	A'	880	875	2.15
25	A'	805	800	0.27
26	A'	742	737	17.93
27	A'	695	691	28.40
28	A'	578	574	3.67
29	A'	493	490	6.32
30	A'	304	302	0.04
31	A'	269	267	0.45
32	A'	99	99	0.26
33	A"	3120	3101	32.22
34	A"	3096	3078	5.84
35	A"	3041	3023	42.28
36	A"	3011	2994	19.10
37	A"	2988	2971	0.13
38	A"	1593	1584	0.65
39	A"	1436	1427	3.23
40	A"	1419	1411	7.88
41	A"	1370	1362	0.34
42	A"	1295	1288	0.61
43	A"	1266	1259	0.17
44	A"	1196	1189	0.17
45	A"	1135	1128	0.02
46	A"	1084	1078	5.72
47	A"	1033	1027	0.79
48	A"	945	940	0.01
49	A"	845	840	0.88
50	A"	829	824	0.06
51	A"	730	726	1.76
52	A"	611	608	0.04
53	A"	400	397	0.00
54	A"	338	336	0.05
55	A"	245	244	0.01
56	A"	89	89	0.01
57	A"	40	40	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39450.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 39222.1 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.14376	0.02813	0.02515

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.748	1.211
C2	0.390	-2.153	1.214
C3	0.390	-2.861	0.000
C4	0.390	-2.153	-1.214
C5	0.390	-0.748	-1.211
C6	0.390	-0.024	0.000
C7	0.349	1.492	0.000
C8	-1.086	2.056	0.000
C9	-1.121	3.590	0.000
H10	0.395	-0.202	2.167
H11	0.395	-2.697	2.170
H12	0.393	-3.961	0.000
H13	0.395	-2.697	-2.170
H14	0.395	-0.202	-2.167
H15	0.890	1.877	0.890
H16	0.890	1.877	-0.890
H17	-1.627	1.666	-0.888
H18	-1.627	1.666	0.888
H19	-2.162	3.969	0.000
H20	-0.612	4.003	0.894
H21	-0.612	4.003	-0.894

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		1.4048	2.4354	2.8021	2.4217	1.4107	2.5464	3.3925	4.7503	1.1013	2.1723	3.4334	3.9022	3.4218	2.6913	3.3991	3.7816	3.1625	5.4979	4.8660	5.2925
C2	1.4048		1.4052	2.4274	2.8021	2.4503	3.8415	4.6225	6.0607	2.1716	1.1002	2.1776	3.4269	3.9034	4.0736	4.5733	4.8028	4.3311	6.7424	6.2452	6.5836
C3	2.4354	1.4052		1.4052	2.4354	2.8369	4.3530	5.1339	6.6253	3.4305	2.1759	1.0997	2.1759	3.4305	4.8468	4.8468	5.0348	5.0348	7.2909	6.9944	6.9944
C4	2.8021	2.4274	1.4052		1.4048	2.4503	3.8415	4.6225	6.0607	3.9034	3.4269	2.1776	1.1002	2.1716	4.5733	4.0736	4.3311	4.8028	6.7424	6.5836	6.2452
C5	2.4217	2.8021	2.4354	1.4048		1.4107	2.5464	3.3925	4.7503	3.4218	3.9022	3.4334	2.1723	1.1013	3.3991	2.6913	3.1625	3.7816	5.4979	5.2925	4.8660
C6	1.4107	2.4503	2.8369	2.4503	1.4107		1.5164	2.5506	3.9169	2.1743	3.4428	3.9366	3.4428	2.1743	2.1580	2.1580	2.7771	2.7771	4.7386	4.2453	4.2453
C7	2.5464	3.8415	4.3530	3.8415	2.5464	1.5164		1.5425	2.5621	2.7506	4.7177	5.4527	4.7177	2.7506	1.1102	1.1102	2.1740	2.1740	3.5276	2.8341	2.8341
C8	3.3925	4.6225	5.1339	4.6225	3.3925	2.5506	1.5425		1.5339	3.4625	5.4310	6.1962	5.4310	3.4625	2.1744	2.1744	1.1105	1.1105	2.1945	2.1944	2.1944
C9	4.7503	6.0607	6.6253	6.0607	4.7503	3.9169	2.5621	1.5339		4.6228	6.8213	7.7008	6.8213	4.6228	2.7873	2.7873	2.1784	2.1784	1.1078	1.1091	1.1091
H10	1.1013	2.1716	3.4305	3.9034	3.4218	2.1743	2.7506	3.4625	4.6228		2.4955	4.3390	5.0035	4.3341	2.4892	3.7298	4.1122	3.0358	5.3506	4.5073	5.2979
H11	2.1723	1.1002	2.1759	3.4269	3.9022	3.4428	4.7177	5.4310	6.8213	2.4955		2.5108	4.3394	5.0035	4.7756	5.5255	5.6985	4.9768	7.4619	6.8946	7.4362
H12	3.4334	2.1776	1.0997	2.1776	3.4334	3.9366	5.4527	6.1962	7.7008	4.3390	2.5108		2.5108	4.3390	5.9261	5.9261	6.0439	6.0439	8.3311	8.0769	8.0769
H13	3.9022	3.4269	2.1759	1.1002	2.1723	3.4428	4.7177	5.4310	6.8213	5.0035	4.3394	2.5108		2.4955	5.5255	4.7756	4.9768	5.6985	7.4619	7.4362	6.8946
H14	3.4218	3.9034	3.4305	2.1716	1.1013	2.1743	2.7506	3.4625	4.6228	4.3341	5.0035	4.3390	2.4955		3.7298	2.4892	3.0358	4.1122	5.3506	5.2979	4.5073
H15	2.6913	4.0736	4.8468	4.5733	3.3991	2.1580	1.1102	2.1744	2.7873	2.4892	4.7756	5.9261	5.5255	3.7298		1.7801	3.0887	2.5259	3.8054	2.6030	3.1559
H16	3.3991	4.5733	4.8468	4.0736	2.6913	2.1580	1.1102	2.1744	2.7873	3.7298	5.5255	5.9261	4.7756	2.4892	1.7801		2.5259	3.0887	3.8054	3.1559	2.6030
H17	3.7816	4.8028	5.0348	4.3311	3.1625	2.7771	2.1740	1.1105	2.1784	4.1122	5.6985	6.0439	4.9768	3.0358	3.0887	2.5259		1.7753	2.5253	3.1096	2.5484
H18	3.1625	4.3311	5.0348	4.8028	3.7816	2.7771	2.1740	1.1105	2.1784	3.0358	4.9768	6.0439	5.6985	4.1122	2.5259	3.0887	1.7753		2.5253	2.5484	3.1096
H19	5.4979	6.7424	7.2909	6.7424	5.4979	4.7386	3.5276	2.1945	1.1078	5.3506	7.4619	8.3311	7.4619	5.3506	3.8054	3.8054	2.5253	2.5253		1.7900	1.7900
H20	4.8660	6.2452	6.9944	6.5836	5.2925	4.2453	2.8341	2.1944	1.1091	4.5073	6.8946	8.0769	7.4362	5.2979	2.6030	3.1559	3.1096	2.5484	1.7900		1.7887
H21	5.2925	6.5836	6.9944	6.2452	4.8660	4.2453	2.8341	2.1944	1.1091	5.2979	7.4362	8.0769	6.8946	4.5073	3.1559	2.6030	2.5484	3.1096	1.7900	1.7887

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	120.151	C1	C2	H11	119.777
C1	C6	C5	118.259	C1	C6	C7	120.859
C2	C1	C6	120.986	C2	C1	H10	119.625
C2	C3	C4	119.466	C2	C3	H12	120.267
C3	C2	H11	120.072	C3	C4	C5	120.151
C3	C4	H13	120.072	C4	C3	H12	120.267
C4	C5	C6	120.986	C4	C5	H14	119.625
C5	C4	H13	119.777	C5	C6	C7	120.859
C6	C1	H10	119.388	C6	C5	H14	119.388
C6	C7	C8	112.981	C6	C7	H15	109.517
C6	C7	H16	109.517	C7	C8	C9	112.778
C7	C8	H17	108.964	C7	C8	H18	108.964
C8	C7	H15	109.015	C8	C7	H16	109.015
C8	C9	H19	111.322	C8	C9	H20	111.238
C8	C9	H21	111.238	C9	C8	H17	109.893
C9	C8	H18	109.893	H15	C7	H16	106.593
H17	C8	H18	106.123	H19	C9	H20	107.686
H19	C9	H21	107.686	H20	C9	H21	107.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	0.028
3	C	0.019
4	C	0.028
5	C	0.012
6	C	-0.043
7	C	0.025
8	C	-0.062
9	C	-0.049
10	H	-0.040
11	H	-0.022
12	H	-0.023
13	H	-0.022
14	H	-0.040
15	H	0.017
16	H	0.017
17	H	0.024
18	H	0.024
19	H	0.029
20	H	0.031
21	H	0.031

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.150	0.380	0.000	0.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.753	-0.164	0.000
y	-0.164	-52.424	0.000
z	0.000	0.000	-51.987

Traceless
	x	y	z
x	-6.547	-0.164	0.000
y	-0.164	2.946	0.000
z	0.000	0.000	3.601

Polar
3z²-r²	7.203
x²-y²	-6.329
xy	-0.164
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.784	-1.201	0.000
y	-1.201	19.853	0.000
z	0.000	0.000	15.182

<r²> (average value of r²) Å²

<r²>	444.132
(<r²>)^1/2	21.074

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

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