CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-350.193245
Energy at 298.15K	-350.205865
HF Energy	-350.193245
Nuclear repulsion energy	412.084522

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3079	16.73
2	A'	3196	3058	5.13
3	A'	3181	3043	9.61
4	A'	3126	2990	35.99
5	A'	3053	2921	61.42
6	A'	3046	2914	28.07
7	A'	3042	2910	2.40
8	A'	1676	1603	7.27
9	A'	1540	1473	15.28
10	A'	1511	1445	9.17
11	A'	1496	1432	0.30
12	A'	1487	1423	0.40
13	A'	1411	1350	2.86
14	A'	1385	1325	1.21
15	A'	1312	1255	0.45
16	A'	1237	1183	0.29
17	A'	1206	1153	0.18
18	A'	1119	1071	7.80
19	A'	1065	1019	2.12
20	A'	1061	1015	2.06
21	A'	1023	978	0.19
22	A'	1010	966	0.02
23	A'	936	895	0.29
24	A'	908	869	2.22
25	A'	832	796	0.68
26	A'	769	736	29.53
27	A'	720	689	43.95
28	A'	599	573	5.11
29	A'	510	488	9.57
30	A'	311	297	0.02
31	A'	278	266	0.62
32	A'	103	98	0.38
33	A"	3205	3066	33.08
34	A"	3182	3044	5.23
35	A"	3121	2985	59.04
36	A"	3096	2962	10.80
37	A"	3074	2941	0.35
38	A"	1654	1582	1.18
39	A"	1500	1435	4.58
40	A"	1494	1429	10.59
41	A"	1369	1310	0.12
42	A"	1361	1302	0.38
43	A"	1324	1267	0.30
44	A"	1249	1195	0.24
45	A"	1183	1132	0.02
46	A"	1127	1079	5.80
47	A"	1075	1028	1.24
48	A"	988	945	0.01
49	A"	877	839	0.77
50	A"	862	825	0.08
51	A"	745	713	1.69
52	A"	635	608	0.04
53	A"	414	397	0.00
54	A"	343	328	0.08
55	A"	241	230	0.00
56	A"	88	84	0.01
57	A"	39	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40805.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39038.1 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 mPW1PW91/6-311G**

A	B	C
0.14687	0.02859	0.02558

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.742	1.198
C2	0.388	-2.132	1.201
C3	0.387	-2.832	0.000
C4	0.388	-2.132	-1.201
C5	0.388	-0.742	-1.198
C6	0.387	-0.027	0.000
C7	0.347	1.478	0.000
C8	-1.080	2.035	0.000
C9	-1.114	3.559	0.000
H10	0.394	-0.203	2.140
H11	0.393	-2.669	2.143
H12	0.391	-3.916	0.000
H13	0.393	-2.669	-2.143
H14	0.394	-0.203	-2.140
H15	0.880	1.857	0.878
H16	0.880	1.857	-0.878
H17	-1.612	1.651	-0.875
H18	-1.612	1.651	0.875
H19	-2.141	3.931	0.000
H20	-0.612	3.965	0.882
H21	-0.612	3.965	-0.882

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		1.3896	2.4089	2.7718	2.3955	1.3949	2.5231	3.3619	4.7106	1.0854	2.1456	3.3922	3.8560	3.3810	2.6647	3.3627	3.7448	3.1352	5.4469	4.8222	5.2422
C2	1.3896		1.3899	2.4011	2.7718	2.4230	3.8046	4.5781	6.0067	2.1451	1.0842	2.1504	3.3859	3.8572	4.0321	4.5248	4.7556	4.2910	6.6780	6.1861	6.5196
C3	2.4089	1.3899		1.3899	2.4089	2.8050	4.3105	5.0837	6.5650	3.3897	2.1488	1.0837	2.1488	3.3897	4.7961	4.7961	4.9859	4.9859	7.2204	6.9263	6.9263
C4	2.7718	2.4011	1.3899		1.3896	2.4230	3.8046	4.5781	6.0067	3.8572	3.3859	2.1504	1.0842	2.1451	4.5248	4.0321	4.2910	4.7556	6.6780	6.5196	6.1861
C5	2.3955	2.7718	2.4089	1.3896		1.3949	2.5231	3.3619	4.7106	3.3810	3.8560	3.3922	2.1456	1.0854	3.3627	2.6647	3.1352	3.7448	5.4469	5.2422	4.8222
C6	1.3949	2.4230	2.8050	2.4230	1.3949		1.5058	2.5310	3.8877	2.1473	3.4011	3.8887	3.4011	2.1473	2.1364	2.1364	2.7531	2.7531	4.6968	4.2086	4.2086
C7	2.5231	3.8046	4.3105	3.8046	2.5231	1.5058		1.5321	2.5427	2.7220	4.6677	5.3942	4.6677	2.7220	1.0947	1.0947	2.1532	2.1532	3.4941	2.8075	2.8075
C8	3.3619	4.5781	5.0837	4.5781	3.3619	2.5310	1.5321		1.5240	3.4296	5.3744	6.1301	5.3744	3.4296	2.1550	2.1550	1.0944	1.0944	2.1727	2.1726	2.1726
C9	4.7106	6.0067	6.5650	6.0067	4.7106	3.8877	2.5427	1.5240		4.5835	6.7559	7.6248	6.7559	4.5835	2.7648	2.7648	2.1577	2.1577	1.0921	1.0933	1.0933
H10	1.0854	2.1451	3.3897	3.8572	3.3810	2.1473	2.7220	3.4296	4.5835		2.4651	4.2851	4.9414	4.2800	2.4647	3.6865	4.0687	3.0101	5.3008	4.4683	5.2459
H11	2.1456	1.0842	2.1488	3.3859	3.8560	3.4011	4.6677	5.3744	6.7559	2.4651		2.4792	4.2851	4.9414	4.7241	5.4628	5.6377	4.9275	7.3869	6.8261	7.3593
H12	3.3922	2.1504	1.0837	2.1504	3.3922	3.8887	5.3942	6.1301	7.6248	4.2851	2.4792		2.4792	4.2851	5.8598	5.8598	5.9804	5.9804	8.2454	7.9930	7.9930
H13	3.8560	3.3859	2.1488	1.0842	2.1456	3.4011	4.6677	5.3744	6.7559	4.9414	4.2851	2.4792		2.4651	5.4628	4.7241	4.9275	5.6377	7.3869	7.3593	6.8261
H14	3.3810	3.8572	3.3897	2.1451	1.0854	2.1473	2.7220	3.4296	4.5835	4.2800	4.9414	4.2851	2.4651		3.6865	2.4647	3.0101	4.0687	5.3008	5.2459	4.4683
H15	2.6647	4.0321	4.7961	4.5248	3.3627	2.1364	1.0947	2.1550	2.7648	2.4647	4.7241	5.8598	5.4628	3.6865		1.7560	3.0543	2.5009	3.7682	2.5824	3.1254
H16	3.3627	4.5248	4.7961	4.0321	2.6647	2.1364	1.0947	2.1550	2.7648	3.6865	5.4628	5.8598	4.7241	2.4647	1.7560		2.5009	3.0543	3.7682	3.1254	2.5824
H17	3.7448	4.7556	4.9859	4.2910	3.1352	2.7531	2.1532	1.0944	2.1577	4.0687	5.6377	5.9804	4.9275	3.0101	3.0543	2.5009		1.7508	2.4994	3.0732	2.5208
H18	3.1352	4.2910	4.9859	4.7556	3.7448	2.7531	2.1532	1.0944	2.1577	3.0101	4.9275	5.9804	5.6377	4.0687	2.5009	3.0543	1.7508		2.4994	2.5208	3.0732
H19	5.4469	6.6780	7.2204	6.6780	5.4469	4.6968	3.4941	2.1727	1.0921	5.3008	7.3869	8.2454	7.3869	5.3008	3.7682	3.7682	2.4994	2.4994		1.7654	1.7654
H20	4.8222	6.1861	6.9263	6.5196	5.2422	4.2086	2.8075	2.1726	1.0933	4.4683	6.8261	7.9930	7.3593	5.2459	2.5824	3.1254	3.0732	2.5208	1.7654		1.7649
H21	5.2422	6.5196	6.9263	6.1861	4.8222	4.2086	2.8075	2.1726	1.0933	5.2459	7.3593	7.9930	6.8261	4.4683	3.1254	2.5824	2.5208	3.0732	1.7654	1.7649

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	120.144	C1	C2	H11	119.787
C1	C6	C5	118.328	C1	C6	C7	120.824
C2	C1	C6	120.950	C2	C1	H10	119.646
C2	C3	C4	119.483	C2	C3	H12	120.258
C3	C2	H11	120.068	C3	C4	C5	120.144
C3	C4	H13	120.068	C4	C3	H12	120.258
C4	C5	C6	120.950	C4	C5	H14	119.646
C5	C4	H13	119.787	C5	C6	C7	120.824
C6	C1	H10	119.402	C6	C5	H14	119.402
C6	C7	C8	112.839	C6	C7	H15	109.459
C6	C7	H16	109.459	C7	C8	C9	112.612
C7	C8	H17	108.991	C7	C8	H18	108.991
C8	C7	H15	109.116	C8	C7	H16	109.116
C8	C9	H19	111.225	C8	C9	H20	111.142
C8	C9	H21	111.142	C9	C8	H17	109.899
C9	C8	H18	109.899	H15	C7	H16	106.662
H17	C8	H18	106.244	H19	C9	H20	107.763
H19	C9	H21	107.763	H20	C9	H21	107.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.099
3	C	-0.102
4	C	-0.099
5	C	-0.071
6	C	-0.120
7	C	-0.222
8	C	-0.245
9	C	-0.332
10	H	0.091
11	H	0.101
12	H	0.101
13	H	0.101
14	H	0.091
15	H	0.130
16	H	0.130
17	H	0.129
18	H	0.129
19	H	0.124
20	H	0.117
21	H	0.117

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

	x	y	z	Total
	-0.140	0.340	0.000	0.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.092	-0.135	0.000
y	-0.135	-51.989	0.000
z	0.000	0.000	-51.125

Traceless
	x	y	z
x	-7.535	-0.135	0.000
y	-0.135	3.119	0.000
z	0.000	0.000	4.416

Polar
3z²-r²	8.831
x²-y²	-7.103
xy	-0.135
xz	0.000
yz	0.000

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

	x	y	z
x	9.114	-1.090	0.000
y	-1.090	18.934	0.000
z	0.000	0.000	14.673

<r²> (average value of r²) Å²

<r²>	436.868
(<r²>)^1/2	20.901

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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