CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-349.809210
Energy at 298.15K	-349.821796
HF Energy	-349.809210
Nuclear repulsion energy	411.557703

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3083	17.63
2	A'	3209	3062	4.05
3	A'	3193	3047	10.08
4	A'	3147	3003	31.54
5	A'	3064	2924	57.28
6	A'	3058	2918	23.04
7	A'	3050	2911	7.64
8	A'	1687	1610	6.50
9	A'	1548	1478	13.60
10	A'	1518	1449	5.94
11	A'	1503	1434	0.26
12	A'	1493	1425	0.40
13	A'	1420	1355	1.87
14	A'	1392	1328	1.31
15	A'	1314	1254	1.28
16	A'	1240	1183	0.72
17	A'	1209	1153	0.13
18	A'	1123	1071	8.66
19	A'	1071	1022	1.40
20	A'	1065	1017	1.60
21	A'	1020	974	0.30
22	A'	1002	957	0.03
23	A'	932	890	0.13
24	A'	911	869	2.36
25	A'	833	795	0.47
26	A'	768	732	28.93
27	A'	719	686	28.05
28	A'	598	571	4.09
29	A'	510	486	6.34
30	A'	312	298	0.04
31	A'	279	267	0.57
32	A'	104	99	0.25
33	A"	3218	3071	32.73
34	A"	3194	3048	5.96
35	A"	3140	2996	48.53
36	A"	3112	2969	14.98
37	A"	3090	2949	0.81
38	A"	1665	1589	1.02
39	A"	1508	1439	4.05
40	A"	1501	1433	9.32
41	A"	1388	1325	0.13
42	A"	1360	1298	0.49
43	A"	1326	1265	0.22
44	A"	1253	1196	0.25
45	A"	1186	1132	0.03
46	A"	1131	1079	5.14
47	A"	1078	1029	0.70
48	A"	977	932	0.01
49	A"	878	838	0.87
50	A"	863	823	0.05
51	A"	747	713	1.73
52	A"	635	606	0.03
53	A"	415	396	0.00
54	A"	345	329	0.05
55	A"	247	235	0.01
56	A"	91	87	0.01
57	A"	35	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40950.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 39079.1 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 HSEh1PBE/6-31G**

A	B	C
0.14617	0.02857	0.02555

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.741	1.201
C2	0.389	-2.134	1.203
C3	0.389	-2.835	0.000
C4	0.389	-2.134	-1.203
C5	0.389	-0.741	-1.201
C6	0.390	-0.025	0.000
C7	0.347	1.482	0.000
C8	-1.082	2.034	0.000
C9	-1.120	3.558	0.000
H10	0.394	-0.200	2.145
H11	0.394	-2.672	2.148
H12	0.393	-3.922	0.000
H13	0.394	-2.672	-2.148
H14	0.394	-0.200	-2.145
H15	0.879	1.865	0.880
H16	0.879	1.865	-0.880
H17	-1.615	1.646	-0.877
H18	-1.615	1.646	0.877
H19	-2.149	3.930	0.000
H20	-0.617	3.965	0.884
H21	-0.617	3.965	-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		1.3926	2.4141	2.7783	2.4012	1.3980	2.5265	3.3630	4.7120	1.0882	2.1503	3.3998	3.8651	3.3887	2.6706	3.3701	3.7461	3.1338	5.4501	4.8235	5.2451
C2	1.3926		1.3932	2.4070	2.7783	2.4280	3.8105	4.5810	6.0103	2.1507	1.0868	2.1555	3.3943	3.8665	4.0411	4.5350	4.7576	4.2909	6.6827	6.1900	6.5246
C3	2.4141	1.3932		1.3932	2.4141	2.8105	4.3172	5.0871	6.5693	3.3979	2.1542	1.0864	2.1542	3.3979	4.8067	4.8067	4.9872	4.9872	7.2258	6.9316	6.9316
C4	2.7783	2.4070	1.3932		1.3926	2.4280	3.8105	4.5810	6.0103	3.8665	3.3943	2.1555	1.0868	2.1507	4.5350	4.0411	4.2909	4.7576	6.6827	6.5246	6.1900
C5	2.4012	2.7783	2.4141	1.3926		1.3980	2.5265	3.3630	4.7120	3.3887	3.8651	3.3998	2.1503	1.0882	3.3701	2.6706	3.1338	3.7461	5.4501	5.2451	4.8235
C6	1.3980	2.4280	2.8105	2.4280	1.3980		1.5071	2.5312	3.8881	2.1517	3.4085	3.8970	3.4085	2.1517	2.1410	2.1410	2.7532	2.7532	4.6996	4.2094	4.2094
C7	2.5265	3.8105	4.3172	3.8105	2.5265	1.5071		1.5324	2.5425	2.7256	4.6759	5.4036	4.6759	2.7256	1.0972	1.0972	2.1550	2.1550	3.4964	2.8074	2.8074
C8	3.3630	4.5810	5.0871	4.5810	3.3630	2.5312	1.5324		1.5244	3.4307	5.3793	6.1360	5.3793	3.4307	2.1563	2.1563	1.0968	1.0968	2.1752	2.1743	2.1743
C9	4.7120	6.0103	6.5693	6.0103	4.7120	3.8881	2.5425	1.5244		4.5841	6.7612	7.6315	6.7612	4.5841	2.7638	2.7638	2.1606	2.1606	1.0942	1.0954	1.0954
H10	1.0882	2.1507	3.3979	3.8665	3.3887	2.1517	2.7256	3.4307	4.5841		2.4716	4.2956	4.9533	4.2892	2.4692	3.6939	4.0711	3.0082	5.3029	4.4680	5.2483
H11	2.1503	1.0868	2.1542	3.3943	3.8651	3.4085	4.6759	5.3793	6.7612	2.4716		2.4853	4.2958	4.9533	4.7349	5.4753	5.6418	4.9289	7.3931	6.8316	7.3665
H12	3.3998	2.1555	1.0864	2.1555	3.3998	3.8970	5.4036	6.1360	7.6315	4.2956	2.4853		2.4853	4.2956	5.8731	5.8731	5.9838	5.9838	8.2529	8.0008	8.0008
H13	3.8651	3.3943	2.1542	1.0868	2.1503	3.4085	4.6759	5.3793	6.7612	4.9533	4.2958	2.4853		2.4716	5.4753	4.7349	4.9289	5.6418	7.3931	7.3665	6.8316
H14	3.3887	3.8665	3.3979	2.1507	1.0882	2.1517	2.7256	3.4307	4.5841	4.2892	4.9533	4.2956	2.4716		3.6939	2.4692	3.0082	4.0711	5.3029	5.2483	4.4680
H15	2.6706	4.0411	4.8067	4.5350	3.3701	2.1410	1.0972	2.1563	2.7638	2.4692	4.7349	5.8731	5.4753	3.6939		1.7597	3.0582	2.5030	3.7695	2.5793	3.1247
H16	3.3701	4.5350	4.8067	4.0411	2.6706	2.1410	1.0972	2.1563	2.7638	3.6939	5.4753	5.8731	4.7349	2.4692	1.7597		2.5030	3.0582	3.7695	3.1247	2.5793
H17	3.7461	4.7576	4.9872	4.2909	3.1338	2.7532	2.1550	1.0968	2.1606	4.0711	5.6418	5.9838	4.9289	3.0082	3.0582	2.5030		1.7544	2.5037	3.0779	2.5243
H18	3.1338	4.2909	4.9872	4.7576	3.7461	2.7532	2.1550	1.0968	2.1606	3.0082	4.9289	5.9838	5.6418	4.0711	2.5030	3.0582	1.7544		2.5037	2.5243	3.0779
H19	5.4501	6.6827	7.2258	6.6827	5.4501	4.6996	3.4964	2.1752	1.0942	5.3029	7.3931	8.2529	7.3931	5.3029	3.7695	3.7695	2.5037	2.5037		1.7690	1.7690
H20	4.8235	6.1900	6.9316	6.5246	5.2451	4.2094	2.8074	2.1743	1.0954	4.4680	6.8316	8.0008	7.3665	5.2483	2.5793	3.1247	3.0779	2.5243	1.7690		1.7677
H21	5.2451	6.5246	6.9316	6.1900	4.8235	4.2094	2.8074	2.1743	1.0954	5.2483	7.3665	8.0008	6.8316	4.4680	3.1247	2.5793	2.5243	3.0779	1.7690	1.7677

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	120.127	C1	C2	H11	119.781
C1	C6	C5	118.365	C1	C6	C7	120.803
C2	C1	C6	120.938	C2	C1	H10	119.706
C2	C3	C4	119.506	C2	C3	H12	120.247
C3	C2	H11	120.091	C3	C4	C5	120.127
C3	C4	H13	120.091	C4	C3	H12	120.247
C4	C5	C6	120.938	C4	C5	H14	119.706
C5	C4	H13	119.781	C5	C6	C7	120.803
C6	C1	H10	119.356	C6	C5	H14	119.356
C6	C7	C8	112.766	C6	C7	H15	109.585
C6	C7	H16	109.585	C7	C8	C9	112.560
C7	C8	H17	108.973	C7	C8	H18	108.973
C8	C7	H15	109.046	C8	C7	H16	109.046
C8	C9	H19	111.276	C8	C9	H20	111.126
C8	C9	H21	111.126	C9	C8	H17	109.958
C9	C8	H18	109.958	H15	C7	H16	106.622
H17	C8	H18	106.210	H19	C9	H20	107.779
H19	C9	H21	107.779	H20	C9	H21	107.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.123
3	C	-0.126
4	C	-0.123
5	C	-0.144
6	C	0.086
7	C	-0.292
8	C	-0.229
9	C	-0.391
10	H	0.113
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.113
15	H	0.127
16	H	0.127
17	H	0.129
18	H	0.129
19	H	0.130
20	H	0.128
21	H	0.128

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

	x	y	z	Total
	-0.127	0.316	0.000	0.341
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.088	-0.128	0.000
y	-0.128	-51.296	0.000
z	0.000	0.000	-50.718

Traceless
	x	y	z
x	-7.081	-0.128	0.000
y	-0.128	3.107	0.000
z	0.000	0.000	3.974

Polar
3z²-r²	7.948
x²-y²	-6.792
xy	-0.128
xz	0.000
yz	0.000

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

	x	y	z
x	7.877	-1.026	0.000
y	-1.026	18.077	0.000
z	0.000	0.000	14.126

<r²> (average value of r²) Å²

<r²>	437.007
(<r²>)^1/2	20.905

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

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