CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-347.829512
Energy at 298.15K	-347.842653
HF Energy	-347.829512
Nuclear repulsion energy	412.590053

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3040	24.40
2	A'	3344	3018	11.78
3	A'	3328	3004	10.85
4	A'	3246	2930	57.40
5	A'	3185	2875	76.57
6	A'	3181	2872	12.89
7	A'	3174	2865	25.78
8	A'	1810	1634	7.46
9	A'	1666	1504	15.89
10	A'	1639	1479	3.70
11	A'	1625	1467	0.00
12	A'	1618	1460	0.45
13	A'	1550	1399	0.54
14	A'	1523	1375	0.71
15	A'	1430	1291	4.40
16	A'	1317	1189	0.26
17	A'	1295	1169	0.21
18	A'	1206	1088	4.84
19	A'	1129	1019	2.15
20	A'	1122	1012	0.08
21	A'	1109	1001	0.23
22	A'	1089	983	0.09
23	A'	1034	933	1.17
24	A'	963	870	0.45
25	A'	887	801	4.60
26	A'	834	752	39.09
27	A'	780	704	25.72
28	A'	643	580	4.35
29	A'	551	497	7.10
30	A'	332	300	0.04
31	A'	304	274	0.69
32	A'	113	102	0.27
33	A"	3354	3027	53.56
34	A"	3331	3006	5.26
35	A"	3246	2930	98.87
36	A"	3224	2910	4.51
37	A"	3205	2893	0.14
38	A"	1783	1609	2.13
39	A"	1627	1468	3.33
40	A"	1615	1457	10.28
41	A"	1480	1336	0.42
42	A"	1435	1295	0.33
43	A"	1375	1241	0.23
44	A"	1332	1202	0.05
45	A"	1241	1120	0.22
46	A"	1181	1066	3.73
47	A"	1149	1037	0.12
48	A"	1099	992	0.01
49	A"	956	863	0.02
50	A"	943	851	0.37
51	A"	797	719	0.73
52	A"	681	615	0.02
53	A"	456	411	0.00
54	A"	371	335	0.10
55	A"	259	234	0.00
56	A"	93	84	0.01
57	A"	44	40	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43334.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 39113.5 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 HF/6-31G**

A	B	C
0.14809	0.02851	0.02553

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.750	1.193
C2	0.386	-2.135	1.196
C3	0.385	-2.833	0.000
C4	0.386	-2.135	-1.196
C5	0.386	-0.750	-1.193
C6	0.384	-0.036	0.000
C7	0.348	1.477	0.000
C8	-1.079	2.045	0.000
C9	-1.105	3.572	0.000
H10	0.391	-0.217	2.130
H11	0.390	-2.667	2.131
H12	0.388	-3.909	0.000
H13	0.390	-2.667	-2.131
H14	0.391	-0.217	-2.130
H15	0.880	1.852	0.871
H16	0.880	1.852	-0.871
H17	-1.611	1.668	-0.870
H18	-1.611	1.668	0.870
H19	-2.125	3.946	0.000
H20	-0.606	3.974	0.877
H21	-0.606	3.974	-0.877

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		1.3850	2.4011	2.7617	2.3866	1.3905	2.5267	3.3727	4.7247	1.0771	2.1346	3.3772	3.8378	3.3654	2.6677	3.3576	3.7538	3.1525	5.4561	4.8369	5.2519
C2	1.3850		1.3850	2.3918	2.7617	2.4156	3.8049	4.5869	6.0182	2.1326	1.0762	2.1397	3.3693	3.8388	4.0303	4.5176	4.7663	4.3077	6.6858	6.1968	6.5266
C3	2.4011	1.3850		1.3850	2.4011	2.7973	4.3105	5.0926	6.5763	3.3732	2.1375	1.0758	2.1375	3.3732	4.7910	4.7910	5.0005	5.0005	7.2283	6.9346	6.9346
C4	2.7617	2.3918	1.3850		1.3850	2.4156	3.8049	4.5869	6.0182	3.8388	3.3693	2.1397	1.0762	2.1326	4.5176	4.0303	4.3077	4.7663	6.6858	6.5266	6.1968
C5	2.3866	2.7617	2.4011	1.3850		1.3905	2.5267	3.3727	4.7247	3.3654	3.8378	3.3772	2.1346	1.0771	3.3576	2.6677	3.1525	3.7538	5.4561	5.2519	4.8369
C6	1.3905	2.4156	2.7973	2.4156	1.3905		1.5135	2.5431	3.9032	2.1375	3.3860	3.8730	3.3860	2.1375	2.1374	2.1374	2.7645	2.7645	4.7059	4.2224	4.2224
C7	2.5267	3.8049	4.3105	3.8049	2.5267	1.5135		1.5352	2.5496	2.7220	4.6604	5.3863	4.6604	2.7220	1.0872	1.0872	2.1522	2.1522	3.4938	2.8131	2.8131
C8	3.3727	4.5869	5.0926	4.5869	3.3727	2.5431	1.5352		1.5276	3.4368	5.3757	6.1315	5.3757	3.4368	2.1521	2.1521	1.0873	1.0873	2.1698	2.1716	2.1716
C9	4.7247	6.0182	6.5763	6.0182	4.7247	3.9032	2.5496	1.5276		4.5972	6.7605	7.6285	6.7605	4.5972	2.7675	2.7675	2.1532	2.1532	1.0856	1.0867	1.0867
H10	1.0771	2.1326	3.3732	3.8388	3.3654	2.1375	2.7220	3.4368	4.5972		2.4498	4.2619	4.9149	4.2595	2.4711	3.6776	4.0697	3.0253	5.3098	4.4867	5.2539
H11	2.1346	1.0762	2.1375	3.3693	3.8378	3.3860	4.6604	5.3757	6.7605	2.4498		2.4664	4.2621	4.9149	4.7171	5.4474	5.6397	4.9387	7.3886	6.8315	7.3584
H12	3.3772	2.1397	1.0758	2.1397	3.3772	3.8730	5.3863	6.1315	7.6285	4.2619	2.4664		2.4664	4.2619	5.8471	5.8471	5.9883	5.9883	8.2465	7.9936	7.9936
H13	3.8378	3.3693	2.1375	1.0762	2.1346	3.3860	4.6604	5.3757	6.7605	4.9149	4.2621	2.4664		2.4498	5.4474	4.7171	4.9387	5.6397	7.3886	7.3584	6.8315
H14	3.3654	3.8388	3.3732	2.1326	1.0771	2.1375	2.7220	3.4368	4.5972	4.2595	4.9149	4.2619	2.4498		3.6776	2.4711	3.0253	4.0697	5.3098	5.2539	4.4867
H15	2.6677	4.0303	4.7910	4.5176	3.3576	2.1374	1.0872	2.1521	2.7675	2.4711	4.7171	5.8471	5.4474	3.6776		1.7417	3.0448	2.4982	3.7644	2.5906	3.1252
H16	3.3576	4.5176	4.7910	4.0303	2.6677	2.1374	1.0872	2.1521	2.7675	3.6776	5.4474	5.8471	4.7171	2.4711	1.7417		2.4982	3.0448	3.7644	3.1252	2.5906
H17	3.7538	4.7663	5.0005	4.3077	3.1525	2.7645	2.1522	1.0873	2.1532	4.0697	5.6397	5.9883	4.9387	3.0253	3.0448	2.4982		1.7398	2.4911	3.0627	2.5154
H18	3.1525	4.3077	5.0005	4.7663	3.7538	2.7645	2.1522	1.0873	2.1532	3.0253	4.9387	5.9883	5.6397	4.0697	2.4982	3.0448	1.7398		2.4911	2.5154	3.0627
H19	5.4561	6.6858	7.2283	6.6858	5.4561	4.7059	3.4938	2.1698	1.0856	5.3098	7.3886	8.2465	7.3886	5.3098	3.7644	3.7644	2.4911	2.4911		1.7544	1.7544
H20	4.8369	6.1968	6.9346	6.5266	5.2519	4.2224	2.8131	2.1716	1.0867	4.4867	6.8315	7.9936	7.3584	5.2539	2.5906	3.1252	3.0627	2.5154	1.7544		1.7544
H21	5.2519	6.5266	6.9346	6.1968	4.8369	4.2224	2.8131	2.1716	1.0867	5.2539	7.3584	7.9936	6.8315	4.4867	3.1252	2.5906	2.5154	3.0627	1.7544	1.7544

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	120.182	C1	C2	H11	119.768
C1	C6	C5	118.234	C1	C6	C7	120.875
C2	C1	C6	120.990	C2	C1	H10	119.505
C2	C3	C4	119.422	C2	C3	H12	120.289
C3	C2	H11	120.050	C3	C4	C5	120.182
C3	C4	H13	120.050	C4	C3	H12	120.289
C4	C5	C6	120.990	C4	C5	H14	119.505
C5	C4	H13	119.768	C5	C6	C7	120.875
C6	C1	H10	119.504	C6	C5	H14	119.504
C6	C7	C8	113.056	C6	C7	H15	109.448
C6	C7	H16	109.448	C7	C8	C9	112.702
C7	C8	H17	109.111	C7	C8	H18	109.111
C8	C7	H15	109.112	C8	C7	H16	109.112
C8	C9	H19	111.132	C8	C9	H20	111.213
C8	C9	H21	111.213	C9	C8	H17	109.718
C9	C8	H18	109.718	H15	C7	H16	106.450
H17	C8	H18	106.275	H19	C9	H20	107.727
H19	C9	H21	107.727	H20	C9	H21	107.656

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.157
2	C	-0.142
3	C	-0.157
4	C	-0.142
5	C	-0.157
6	C	-0.005
7	C	-0.224
8	C	-0.206
9	C	-0.337
10	H	0.142
11	H	0.147
12	H	0.146
13	H	0.147
14	H	0.142
15	H	0.119
16	H	0.119
17	H	0.115
18	H	0.115
19	H	0.115
20	H	0.110
21	H	0.110

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

	x	y	z	Total
	-0.102	0.249	0.000	0.269
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.438	-0.031	0.000
y	-0.031	-52.427	0.000
z	0.000	0.000	-51.391

Traceless
	x	y	z
x	-7.529	-0.031	0.000
y	-0.031	2.988	0.000
z	0.000	0.000	4.541

Polar
3z²-r²	9.082
x²-y²	-7.011
xy	-0.031
xz	0.000
yz	0.000

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

	x	y	z
x	7.612	-0.834	0.000
y	-0.834	16.951	0.000
z	0.000	0.000	13.638

<r²> (average value of r²) Å²

<r²>	437.595
(<r²>)^1/2	20.919

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

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

States and conformations

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