CCCBDB calculation results Page

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

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-347.837409
Energy at 298.15K	-347.850544
HF Energy	-347.837409
Nuclear repulsion energy	412.155490

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3047	19.27
2	A'	3346	3026	9.73
3	A'	3330	3011	10.61
4	A'	3239	2929	58.94
5	A'	3182	2877	76.79
6	A'	3178	2873	6.42
7	A'	3169	2865	34.03
8	A'	1798	1625	10.64
9	A'	1657	1499	14.03
10	A'	1633	1476	5.83
11	A'	1619	1464	0.07
12	A'	1612	1458	0.76
13	A'	1544	1397	1.33
14	A'	1518	1372	0.38
15	A'	1428	1291	3.19
16	A'	1314	1188	0.24
17	A'	1292	1168	0.37
18	A'	1203	1088	4.78
19	A'	1124	1016	3.58
20	A'	1122	1014	0.06
21	A'	1108	1002	0.26
22	A'	1085	981	0.00
23	A'	1033	934	1.62
24	A'	962	869	0.34
25	A'	885	800	7.16
26	A'	830	751	54.54
27	A'	776	702	43.06
28	A'	641	580	5.69
29	A'	549	497	11.29
30	A'	332	300	0.01
31	A'	303	274	0.90
32	A'	113	102	0.44
33	A"	3356	3035	44.96
34	A"	3333	3013	5.40
35	A"	3240	2930	103.68
36	A"	3219	2911	1.29
37	A"	3199	2893	0.10
38	A"	1770	1601	1.77
39	A"	1619	1464	4.91
40	A"	1606	1452	7.96
41	A"	1477	1336	0.36
42	A"	1431	1294	0.53
43	A"	1372	1241	0.30
44	A"	1329	1202	0.06
45	A"	1238	1119	0.27
46	A"	1179	1066	4.38
47	A"	1146	1036	0.80
48	A"	1103	998	0.01
49	A"	953	862	0.02
50	A"	941	851	0.35
51	A"	796	719	0.59
52	A"	679	614	0.02
53	A"	454	411	0.00
54	A"	371	335	0.13
55	A"	258	233	0.01
56	A"	92	83	0.01
57	A"	45	40	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43248.9 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 39105.6 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 HF/6-31+G**

A	B	C
0.14796	0.02843	0.02546

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.384	-0.751	1.195
C2	0.384	-2.138	1.198
C3	0.384	-2.838	0.000
C4	0.384	-2.138	-1.198
C5	0.384	-0.751	-1.195
C6	0.380	-0.035	0.000
C7	0.346	1.478	0.000
C8	-1.078	2.050	0.000
C9	-1.098	3.578	0.000
H10	0.391	-0.219	2.132
H11	0.389	-2.671	2.133
H12	0.387	-3.914	0.000
H13	0.389	-2.671	-2.133
H14	0.391	-0.219	-2.132
H15	0.880	1.850	0.871
H16	0.880	1.850	-0.871
H17	-1.613	1.677	-0.870
H18	-1.613	1.677	0.870
H19	-2.116	3.956	0.000
H20	-0.597	3.978	0.878
H21	-0.597	3.978	-0.878

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		1.3876	2.4054	2.7657	2.3895	1.3924	2.5289	3.3783	4.7288	1.0771	2.1369	3.3815	3.8417	3.3684	2.6673	3.3582	3.7616	3.1607	5.4615	4.8398	5.2552
C2	1.3876		1.3872	2.3952	2.7657	2.4200	3.8095	4.5955	6.0256	2.1343	1.0761	2.1419	3.3727	3.8427	4.0324	4.5203	4.7776	4.3192	6.6949	6.2028	6.5329
C3	2.4054	1.3872		1.3872	2.4054	2.8030	4.3165	5.1027	6.5852	3.3770	2.1394	1.0757	2.1394	3.3770	4.7946	4.7946	5.0135	5.0135	7.2391	6.9423	6.9423
C4	2.7657	2.3952	1.3872		1.3876	2.4200	3.8095	4.5955	6.0256	3.8427	3.3727	2.1419	1.0761	2.1343	4.5203	4.0324	4.3192	4.7776	6.6949	6.5329	6.2028
C5	2.3895	2.7657	2.4054	1.3876		1.3924	2.5289	3.3783	4.7288	3.3684	3.8417	3.3815	2.1369	1.0771	3.3582	2.6673	3.1607	3.7616	5.4615	5.2552	4.8398
C6	1.3924	2.4200	2.8030	2.4200	1.3924		1.5137	2.5454	3.9042	2.1394	3.3901	3.8786	3.3901	2.1394	2.1364	2.1364	2.7686	2.7686	4.7075	4.2229	4.2229
C7	2.5289	3.8095	4.3165	3.8095	2.5289	1.5137		1.5356	2.5488	2.7249	4.6648	5.3921	4.6648	2.7249	1.0873	1.0873	2.1533	2.1533	3.4932	2.8125	2.8125
C8	3.3783	4.5955	5.1027	4.5955	3.3783	2.5454	1.5356		1.5277	3.4427	5.3843	6.1418	5.3843	3.4427	2.1527	2.1527	1.0874	1.0874	2.1694	2.1722	2.1722
C9	4.7288	6.0256	6.5852	6.0256	4.7288	3.9042	2.5488	1.5277		4.6018	6.7680	7.6377	6.7680	4.6018	2.7670	2.7670	2.1530	2.1530	1.0858	1.0870	1.0870
H10	1.0771	2.1343	3.3770	3.8427	3.3684	2.1394	2.7249	3.4427	4.6018		2.4515	4.2657	4.9187	4.2630	2.4718	3.6793	4.0771	3.0334	5.3155	4.4903	5.2579
H11	2.1369	1.0761	2.1394	3.3727	3.8417	3.3901	4.6648	5.3843	6.7680	2.4515		2.4688	4.2656	4.9187	4.7191	5.4499	5.6509	4.9505	7.3980	6.8376	7.3647
H12	3.3815	2.1419	1.0757	2.1419	3.3815	3.8786	5.3921	6.1418	7.6377	4.2657	2.4688		2.4688	4.2657	5.8505	5.8505	6.0017	6.0017	8.2580	8.0014	8.0014
H13	3.8417	3.3727	2.1394	1.0761	2.1369	3.3901	4.6648	5.3843	6.7680	4.9187	4.2656	2.4688		2.4515	5.4499	4.7191	4.9505	5.6509	7.3980	7.3647	6.8376
H14	3.3684	3.8427	3.3770	2.1343	1.0771	2.1394	2.7249	3.4427	4.6018	4.2630	4.9187	4.2657	2.4515		3.6793	2.4718	3.0334	4.0771	5.3155	5.2579	4.4903
H15	2.6673	4.0324	4.7946	4.5203	3.3582	2.1364	1.0873	2.1527	2.7670	2.4718	4.7191	5.8505	5.4499	3.6793		1.7423	3.0459	2.4989	3.7639	2.5900	3.1251
H16	3.3582	4.5203	4.7946	4.0324	2.6673	2.1364	1.0873	2.1527	2.7670	3.6793	5.4499	5.8505	4.7191	2.4718	1.7423		2.4989	3.0459	3.7639	3.1251	2.5900
H17	3.7616	4.7776	5.0135	4.3192	3.1607	2.7686	2.1533	1.0874	2.1530	4.0771	5.6509	6.0017	4.9505	3.0334	3.0459	2.4989		1.7407	2.4901	3.0630	2.5153
H18	3.1607	4.3192	5.0135	4.7776	3.7616	2.7686	2.1533	1.0874	2.1530	3.0334	4.9505	6.0017	5.6509	4.0771	2.4989	3.0459	1.7407		2.4901	2.5153	3.0630
H19	5.4615	6.6949	7.2391	6.6949	5.4615	4.7075	3.4932	2.1694	1.0858	5.3155	7.3980	8.2580	7.3980	5.3155	3.7639	3.7639	2.4901	2.4901		1.7547	1.7547
H20	4.8398	6.2028	6.9423	6.5329	5.2552	4.2229	2.8125	2.1722	1.0870	4.4903	6.8376	8.0014	7.3647	5.2579	2.5900	3.1251	3.0630	2.5153	1.7547		1.7552
H21	5.2552	6.5329	6.9423	6.2028	4.8398	4.2229	2.8125	2.1722	1.0870	5.2579	7.3647	8.0014	6.8376	4.4903	3.1251	2.5900	2.5153	3.0630	1.7547	1.7552

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	120.191	C1	C2	H11	119.768
C1	C6	C5	118.188	C1	C6	C7	120.901
C2	C1	C6	121.025	C2	C1	H10	119.451
C2	C3	C4	119.380	C2	C3	H12	120.310
C3	C2	H11	120.041	C3	C4	C5	120.191
C3	C4	H13	120.041	C4	C3	H12	120.310
C4	C5	C6	121.025	C4	C5	H14	119.451
C5	C4	H13	119.768	C5	C6	C7	120.901
C6	C1	H10	119.523	C6	C5	H14	119.523
C6	C7	C8	113.177	C6	C7	H15	109.347
C6	C7	H16	109.347	C7	C8	C9	112.619
C7	C8	H17	109.164	C7	C8	H18	109.164
C8	C7	H15	109.126	C8	C7	H16	109.126
C8	C9	H19	111.079	C8	C9	H20	111.233
C8	C9	H21	111.233	C9	C8	H17	109.680
C9	C8	H18	109.680	H15	C7	H16	106.498
H17	C8	H18	106.335	H19	C9	H20	107.722
H19	C9	H21	107.722	H20	C9	H21	107.681

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.377
2	C	-0.200
3	C	-0.212
4	C	-0.200
5	C	-0.377
6	C	0.774
7	C	-0.379
8	C	-0.258
9	C	-0.446
10	H	0.158
11	H	0.165
12	H	0.166
13	H	0.165
14	H	0.158
15	H	0.118
16	H	0.118
17	H	0.125
18	H	0.125
19	H	0.132
20	H	0.123
21	H	0.123

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

	x	y	z	Total
	-0.141	0.382	0.000	0.407
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.957	-0.079	0.000
y	-0.079	-53.369	0.000
z	0.000	0.000	-52.150

Traceless
	x	y	z
x	-8.197	-0.079	0.000
y	-0.079	3.184	0.000
z	0.000	0.000	5.013

Polar
3z²-r²	10.026
x²-y²	-7.587
xy	-0.079
xz	0.000
yz	0.000

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

	x	y	z
x	10.407	-0.854	0.000
y	-0.854	18.237	0.000
z	0.000	0.000	14.738

<r²> (average value of r²) Å²

<r²>	439.250
(<r²>)^1/2	20.958

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

using model chemistry: HF/6-31+G**

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: HF/6-31+G**

States and conformations

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