CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-347.801656
Energy at 298.15K	-347.814096
HF Energy	-347.801656
Nuclear repulsion energy	408.356226

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3118	13.82
2	A'	3122	3094	4.47
3	A'	3107	3079	8.02
4	A'	3053	3025	29.10
5	A'	2986	2959	40.03
6	A'	2975	2948	25.45
7	A'	2970	2943	5.55
8	A'	1588	1573	5.56
9	A'	1523	1509	7.92
10	A'	1504	1491	2.93
11	A'	1501	1487	13.69
12	A'	1489	1475	3.45
13	A'	1407	1395	4.43
14	A'	1341	1329	2.07
15	A'	1295	1283	0.59
16	A'	1207	1196	0.16
17	A'	1203	1192	0.20
18	A'	1095	1085	17.36
19	A'	1035	1026	3.13
20	A'	1014	1005	0.49
21	A'	1008	999	0.02
22	A'	982	973	0.01
23	A'	905	896	0.06
24	A'	877	869	2.23
25	A'	810	803	0.49
26	A'	752	745	20.20
27	A'	705	699	58.16
28	A'	596	590	5.69
29	A'	498	493	10.24
30	A'	306	303	0.04
31	A'	273	271	0.60
32	A'	97	96	0.47
33	A"	3131	3102	26.88
34	A"	3108	3079	3.70
35	A"	3053	3025	47.62
36	A"	3028	3000	2.04
37	A"	3006	2979	1.04
38	A"	1572	1558	1.49
39	A"	1517	1503	9.27
40	A"	1463	1449	8.47
41	A"	1361	1349	0.80
42	A"	1328	1316	0.01
43	A"	1316	1304	0.14
44	A"	1240	1229	0.22
45	A"	1195	1184	0.11
46	A"	1117	1107	5.05
47	A"	1058	1048	1.05
48	A"	952	944	0.01
49	A"	874	866	1.64
50	A"	832	824	0.02
51	A"	738	732	3.08
52	A"	637	631	0.06
53	A"	405	402	0.00
54	A"	337	334	0.09
55	A"	235	233	0.01
56	A"	89	88	0.00
57	A"	35	35	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39997.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 39633.5 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 PBEPBE/3-21G

A	B	C
0.14185	0.02833	0.02535

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.741	1.213
C2	0.399	-2.146	1.215
C3	0.399	-2.853	0.000
C4	0.399	-2.146	-1.215
C5	0.399	-0.741	-1.213
C6	0.401	-0.021	0.000
C7	0.356	1.500	0.000
C8	-1.102	2.032	0.000
C9	-1.155	3.575	0.000
H10	0.403	-0.194	2.162
H11	0.403	-2.688	2.165
H12	0.402	-3.946	0.000
H13	0.403	-2.688	-2.165
H14	0.403	-0.194	-2.162
H15	0.884	1.890	0.891
H16	0.884	1.890	-0.891
H17	-1.628	1.634	-0.888
H18	-1.628	1.634	0.888
H19	-2.199	3.935	0.000
H20	-0.650	3.985	0.894
H21	-0.650	3.985	-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		1.4053	2.4365	2.8060	2.4267	1.4109	2.5487	3.3781	4.7444	1.0947	2.1674	3.4276	3.8992	3.4192	2.6944	3.4037	3.7633	3.1390	5.4844	4.8510	5.2791
C2	1.4053		1.4063	2.4308	2.8060	2.4484	3.8437	4.6026	6.0513	2.1691	1.0933	2.1722	3.4234	3.9007	4.0780	4.5785	4.7770	4.3016	6.7230	6.2281	6.5676
C3	2.4365	1.4063		1.4063	2.4365	2.8329	4.3540	5.1107	6.6134	3.4272	2.1712	1.0928	2.1712	3.4272	4.8509	4.8509	5.0033	5.0033	7.2681	6.9756	6.9756
C4	2.8060	2.4308	1.4063		1.4053	2.4484	3.8437	4.6026	6.0513	3.9007	3.4234	2.1722	1.0933	2.1691	4.5785	4.0780	4.3016	4.7770	6.7230	6.5676	6.2281
C5	2.4267	2.8060	2.4365	1.4053		1.4109	2.5487	3.3781	4.7444	3.4192	3.8992	3.4276	2.1674	1.0947	3.4037	2.6944	3.1390	3.7633	5.4844	5.2791	4.8510
C6	1.4109	2.4484	2.8329	2.4484	1.4109		1.5215	2.5437	3.9175	2.1689	3.4353	3.9258	3.4353	2.1689	2.1629	2.1629	2.7644	2.7644	4.7330	4.2362	4.2362
C7	2.5487	3.8437	4.3540	3.8437	2.5487	1.5215		1.5510	2.5661	2.7473	4.7149	5.4468	4.7149	2.7473	1.1070	1.1070	2.1772	2.1772	3.5284	2.8254	2.8254
C8	3.3781	4.6026	5.1107	4.6026	3.3781	2.5437	1.5510		1.5437	3.4489	5.4062	6.1644	5.4062	3.4489	2.1810	2.1810	1.1063	1.1063	2.1963	2.1943	2.1943
C9	4.7444	6.0513	6.6134	6.0513	4.7444	3.9175	2.5661	1.5437		4.6160	6.8069	7.6805	6.8069	4.6160	2.7910	2.7910	2.1861	2.1861	1.1040	1.1051	1.1051
H10	1.0947	2.1691	3.4272	3.9007	3.4192	2.1689	2.7473	3.4489	4.6160		2.4937	4.3304	4.9940	4.3239	2.4881	3.7279	4.0951	3.0152	5.3378	4.4924	5.2831
H11	2.1674	1.0933	2.1712	3.4234	3.8992	3.4353	4.7149	5.4062	6.8069	2.4937		2.5040	4.3297	4.9940	4.7763	5.5254	5.6675	4.9430	7.4372	6.8738	7.4154
H12	3.4276	2.1722	1.0928	2.1722	3.4276	3.9258	5.4468	6.1644	7.6805	4.3304	2.5040		2.5040	4.3304	5.9238	5.9238	6.0039	6.0039	8.2989	8.0502	8.0502
H13	3.8992	3.4234	2.1712	1.0933	2.1674	3.4353	4.7149	5.4062	6.8069	4.9940	4.3297	2.5040		2.4937	5.5254	4.7763	4.9430	5.6675	7.4372	7.4154	6.8738
H14	3.4192	3.9007	3.4272	2.1691	1.0947	2.1689	2.7473	3.4489	4.6160	4.3239	4.9940	4.3304	2.4937		3.7279	2.4881	3.0152	4.0951	5.3378	5.2831	4.4924
H15	2.6944	4.0780	4.8509	4.5785	3.4037	2.1629	1.1070	2.1810	2.7910	2.4881	4.7763	5.9238	5.5254	3.7279		1.7823	3.0888	2.5251	3.8049	2.5964	3.1508
H16	3.4037	4.5785	4.8509	4.0780	2.6944	2.1629	1.1070	2.1810	2.7910	3.7279	5.5254	5.9238	4.7763	2.4881	1.7823		2.5251	3.0888	3.8049	3.1508	2.5964
H17	3.7633	4.7770	5.0033	4.3016	3.1390	2.7644	2.1772	1.1063	2.1861	4.0951	5.6675	6.0039	4.9430	3.0152	3.0888	2.5251		1.7757	2.5313	3.1073	2.5459
H18	3.1390	4.3016	5.0033	4.7770	3.7633	2.7644	2.1772	1.1063	2.1861	3.0152	4.9430	6.0039	5.6675	4.0951	2.5251	3.0888	1.7757		2.5313	2.5459	3.1073
H19	5.4844	6.7230	7.2681	6.7230	5.4844	4.7330	3.5284	2.1963	1.1040	5.3378	7.4372	8.2989	7.4372	5.3378	3.8049	3.8049	2.5313	2.5313		1.7884	1.7884
H20	4.8510	6.2281	6.9756	6.5676	5.2791	4.2362	2.8254	2.1943	1.1051	4.4924	6.8738	8.0502	7.4154	5.2831	2.5964	3.1508	3.1073	2.5459	1.7884		1.7874
H21	5.2791	6.5676	6.9756	6.2281	4.8510	4.2362	2.8254	2.1943	1.1051	5.2831	7.4154	8.0502	6.8738	4.4924	3.1508	2.5964	2.5459	3.1073	1.7884	1.7874

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	119.803
C1	C6	C5	118.624	C1	C6	C7	120.670
C2	C1	C6	120.771	C2	C1	H10	119.856
C2	C3	C4	119.588	C2	C3	H12	120.206
C3	C2	H11	120.074	C3	C4	C5	120.123
C3	C4	H13	120.074	C4	C3	H12	120.206
C4	C5	C6	120.771	C4	C5	H14	119.856
C5	C4	H13	119.803	C5	C6	C7	120.670
C6	C1	H10	119.372	C6	C5	H14	119.372
C6	C7	C8	111.757	C6	C7	H15	109.741
C6	C7	H16	109.741	C7	C8	C9	112.031
C7	C8	H17	108.885	C7	C8	H18	108.885
C8	C7	H15	109.134	C8	C7	H16	109.134
C8	C9	H19	111.006	C8	C9	H20	110.787
C8	C9	H21	110.787	C9	C8	H17	110.070
C9	C8	H18	110.070	H15	C7	H16	107.222
H17	C8	H18	106.746	H19	C9	H20	108.102
H19	C9	H21	108.102	H20	C9	H21	107.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	-0.197
3	C	-0.199
4	C	-0.197
5	C	-0.197
6	C	0.034
7	C	-0.456
8	C	-0.393
9	C	-0.597
10	H	0.188
11	H	0.194
12	H	0.194
13	H	0.194
14	H	0.188
15	H	0.208
16	H	0.208
17	H	0.210
18	H	0.210
19	H	0.204
20	H	0.200
21	H	0.200

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

	x	y	z	Total
	-0.173	0.376	0.000	0.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.571	-0.172	0.000
y	-0.172	-51.127	0.000
z	0.000	0.000	-50.717

Traceless
	x	y	z
x	-8.649	-0.172	0.000
y	-0.172	4.017	0.000
z	0.000	0.000	4.632

Polar
3z²-r²	9.264
x²-y²	-8.444
xy	-0.172
xz	0.000
yz	0.000

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

	x	y	z
x	6.958	-1.103	0.000
y	-1.103	17.690	0.000
z	0.000	0.000	13.637

<r²> (average value of r²) Å²

<r²>	441.299
(<r²>)^1/2	21.007

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

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

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