CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-349.708715
Energy at 298.15K	-349.721007
HF Energy	-349.708715
Nuclear repulsion energy	408.602212

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3086	21.72
2	A'	3116	3064	4.92
3	A'	3100	3049	11.59
4	A'	3058	3008	33.05
5	A'	2979	2930	62.86
6	A'	2975	2926	19.46
7	A'	2962	2914	10.16
8	A'	1622	1595	6.03
9	A'	1500	1476	10.93
10	A'	1491	1466	5.48
11	A'	1475	1450	0.20
12	A'	1463	1439	0.33
13	A'	1388	1365	1.11
14	A'	1348	1325	2.17
15	A'	1279	1258	2.15
16	A'	1205	1185	1.52
17	A'	1179	1159	0.12
18	A'	1088	1071	9.47
19	A'	1039	1022	1.56
20	A'	1034	1016	1.43
21	A'	989	972	0.29
22	A'	951	935	0.03
23	A'	895	881	0.18
24	A'	877	863	2.17
25	A'	806	793	0.25
26	A'	738	726	25.56
27	A'	691	680	26.45
28	A'	579	569	3.78
29	A'	492	484	5.80
30	A'	303	298	0.05
31	A'	270	266	0.56
32	A'	99	98	0.24
33	A"	3125	3073	40.04
34	A"	3101	3050	7.65
35	A"	3051	3000	48.53
36	A"	3019	2970	18.03
37	A"	2997	2948	0.98
38	A"	1601	1575	0.78
39	A"	1481	1456	6.70
40	A"	1456	1432	5.16
41	A"	1369	1346	0.16
42	A"	1323	1301	0.53
43	A"	1292	1271	0.16
44	A"	1223	1203	0.26
45	A"	1158	1139	0.04
46	A"	1103	1085	4.49
47	A"	1049	1032	0.76
48	A"	922	906	0.01
49	A"	858	844	0.99
50	A"	826	813	0.03
51	A"	732	720	1.86
52	A"	616	606	0.02
53	A"	400	394	0.00
54	A"	336	330	0.04
55	A"	242	238	0.01
56	A"	88	87	0.01
57	A"	35	34	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39764.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 39108.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.14397	0.02817	0.02520

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.392	-0.748	1.210
C2	0.392	-2.151	1.213
C3	0.391	-2.859	0.000
C4	0.392	-2.151	-1.213
C5	0.392	-0.748	-1.210
C6	0.391	-0.025	0.000
C7	0.349	1.491	0.000
C8	-1.088	2.054	0.000
C9	-1.126	3.588	0.000
H10	0.397	-0.203	2.161
H11	0.397	-2.693	2.165
H12	0.395	-3.954	0.000
H13	0.397	-2.693	-2.165
H14	0.397	-0.203	-2.161
H15	0.886	1.878	0.886
H16	0.886	1.878	-0.886
H17	-1.626	1.664	-0.884
H18	-1.626	1.664	0.884
H19	-2.163	3.963	0.000
H20	-0.620	4.000	0.891
H21	-0.620	4.000	-0.891

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		1.4032	2.4325	2.7993	2.4191	1.4090	2.5458	3.3917	4.7510	1.0967	2.1669	3.4260	3.8947	3.4146	2.6918	3.3962	3.7781	3.1621	5.4944	4.8652	5.2896
C2	1.4032		1.4039	2.4254	2.7993	2.4475	3.8396	4.6199	6.0595	2.1668	1.0954	2.1722	3.4206	3.8960	4.0728	4.5702	4.7986	4.3290	6.7370	6.2423	6.5793
C3	2.4325	1.4039		1.4039	2.4325	2.8332	4.3503	5.1304	6.6231	3.4238	2.1710	1.0950	2.1710	3.4238	4.8442	4.8442	5.0309	5.0309	7.2846	6.9898	6.9898
C4	2.7993	2.4254	1.4039		1.4032	2.4475	3.8396	4.6199	6.0595	3.8960	3.4206	2.1722	1.0954	2.1668	4.5702	4.0728	4.3290	4.7986	6.7370	6.5793	6.2423
C5	2.4191	2.7993	2.4325	1.4032		1.4090	2.5458	3.3917	4.7510	3.4146	3.8947	3.4260	2.1669	1.0967	3.3962	2.6918	3.1621	3.7781	5.4944	5.2896	4.8652
C6	1.4090	2.4475	2.8332	2.4475	1.4090		1.5175	2.5519	3.9194	2.1685	3.4355	3.9282	3.4355	2.1685	2.1572	2.1572	2.7761	2.7761	4.7366	4.2450	4.2450
C7	2.5458	3.8396	4.3503	3.8396	2.5458	1.5175		1.5438	2.5639	2.7469	4.7116	5.4453	4.7116	2.7469	1.1057	1.1057	2.1713	2.1713	3.5247	2.8330	2.8330
C8	3.3917	4.6199	5.1304	4.6199	3.3917	2.5519	1.5438		1.5351	3.4597	5.4243	6.1878	5.4243	3.4597	2.1711	2.1711	1.1053	1.1053	2.1913	2.1911	2.1911
C9	4.7510	6.0595	6.6231	6.0595	4.7510	3.9194	2.5639	1.5351		4.6222	6.8162	7.6938	6.8162	4.6222	2.7853	2.7853	2.1755	2.1755	1.1030	1.1040	1.1040
H10	1.0967	2.1668	3.4238	3.8960	3.4146	2.1685	2.7469	3.4597	4.6222		2.4899	4.3285	4.9914	4.3225	2.4894	3.7227	4.1050	3.0352	5.3464	4.5072	5.2929
H11	2.1669	1.0954	2.1710	3.4206	3.8947	3.4355	4.7116	5.4243	6.8162	2.4899		2.5049	4.3294	4.9914	4.7718	5.5176	5.6897	4.9721	7.4529	6.8888	7.4274
H12	3.4260	2.1722	1.0950	2.1722	3.4260	3.9282	5.4453	6.1878	7.6938	4.3285	2.5049		2.5049	4.3285	5.9190	5.9190	6.0357	6.0357	8.3200	8.0675	8.0675
H13	3.8947	3.4206	2.1710	1.0954	2.1669	3.4355	4.7116	5.4243	6.8162	4.9914	4.3294	2.5049		2.4899	5.5176	4.7718	4.9721	5.6897	7.4529	7.4274	6.8888
H14	3.4146	3.8960	3.4238	2.1668	1.0967	2.1685	2.7469	3.4597	4.6222	4.3225	4.9914	4.3285	2.4899		3.7227	2.4894	3.0352	4.1050	5.3464	5.2929	4.5072
H15	2.6918	4.0728	4.8442	4.5702	3.3962	2.1572	1.1057	2.1711	2.7853	2.4894	4.7718	5.9190	5.5176	3.7227		1.7725	3.0805	2.5213	3.7988	2.6019	3.1508
H16	3.3962	4.5702	4.8442	4.0728	2.6918	2.1572	1.1057	2.1711	2.7853	3.7227	5.5176	5.9190	4.7718	2.4894	1.7725		2.5213	3.0805	3.7988	3.1508	2.6019
H17	3.7781	4.7986	5.0309	4.3290	3.1621	2.7761	2.1713	1.1053	2.1755	4.1050	5.6897	6.0357	4.9721	3.0352	3.0805	2.5213		1.7672	2.5207	3.1010	2.5432
H18	3.1621	4.3290	5.0309	4.7986	3.7781	2.7761	2.1713	1.1053	2.1755	3.0352	4.9721	6.0357	5.6897	4.1050	2.5213	3.0805	1.7672		2.5207	2.5432	3.1010
H19	5.4944	6.7370	7.2846	6.7370	5.4944	4.7366	3.5247	2.1913	1.1030	5.3464	7.4529	8.3200	7.4529	5.3464	3.7988	3.7988	2.5207	2.5207		1.7823	1.7823
H20	4.8652	6.2423	6.9898	6.5793	5.2896	4.2450	2.8330	2.1911	1.1040	4.5072	6.8888	8.0675	7.4274	5.2929	2.6019	3.1508	3.1010	2.5432	1.7823		1.7813
H21	5.2896	6.5793	6.9898	6.2423	4.8652	4.2450	2.8330	2.1911	1.1040	5.2929	7.4274	8.0675	6.8888	4.5072	3.1508	2.6019	2.5432	3.1010	1.7823	1.7813

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	120.123	C1	C2	H11	119.771
C1	C6	C5	118.281	C1	C6	C7	120.847
C2	C1	C6	120.988	C2	C1	H10	119.668
C2	C3	C4	119.498	C2	C3	H12	120.251
C3	C2	H11	120.105	C3	C4	C5	120.123
C3	C4	H13	120.105	C4	C3	H12	120.251
C4	C5	C6	120.988	C4	C5	H14	119.668
C5	C4	H13	119.771	C5	C6	C7	120.847
C6	C1	H10	119.344	C6	C5	H14	119.344
C6	C7	C8	112.933	C6	C7	H15	109.643
C6	C7	H16	109.643	C7	C8	C9	112.761
C7	C8	H17	108.968	C7	C8	H18	108.968
C8	C7	H15	108.934	C8	C7	H16	108.934
C8	C9	H19	111.277	C8	C9	H20	111.196
C8	C9	H21	111.196	C9	C8	H17	109.886
C9	C8	H18	109.886	H15	C7	H16	106.549
H17	C8	H18	106.150	H19	C9	H20	107.720
H19	C9	H21	107.720	H20	C9	H21	107.552

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.138
3	C	-0.139
4	C	-0.138
5	C	-0.184
6	C	0.176
7	C	-0.380
8	C	-0.274
9	C	-0.482
10	H	0.128
11	H	0.135
12	H	0.134
13	H	0.135
14	H	0.128
15	H	0.153
16	H	0.153
17	H	0.154
18	H	0.154
19	H	0.160
20	H	0.156
21	H	0.156

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

	x	y	z	Total
	-0.132	0.333	0.000	0.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.053	-0.145	0.000
y	-0.145	-51.526	0.000
z	0.000	0.000	-51.016

Traceless
	x	y	z
x	-6.782	-0.145	0.000
y	-0.145	3.009	0.000
z	0.000	0.000	3.773

Polar
3z²-r²	7.547
x²-y²	-6.527
xy	-0.145
xz	0.000
yz	0.000

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

	x	y	z
x	7.944	-1.136	0.000
y	-1.136	18.733	0.000
z	0.000	0.000	14.394

<r²> (average value of r²) Å²

<r²>	442.837
(<r²>)^1/2	21.044

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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