CCCBDB calculation results Page

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

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-345.872860
Energy at 298.15K	-345.884961
HF Energy	-345.872860
Nuclear repulsion energy	407.003423

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3101	1.47
2	A'	3498	3096	3.70
3	A'	3481	3081	3.01
4	A'	3466	3067	0.13
5	A'	3368	2981	6.22
6	A'	3358	2972	0.28
7	A'	3332	2948	2.60
8	A'	1773	1569	5.28
9	A'	1701	1505	3.25
10	A'	1680	1486	0.39
11	A'	1660	1469	1.18
12	A'	1643	1454	21.30
13	A'	1580	1399	0.12
14	A'	1526	1350	1.59
15	A'	1426	1262	8.49
16	A'	1316	1165	1.14
17	A'	1269	1123	0.10
18	A'	1209	1070	5.92
19	A'	1145	1014	0.06
20	A'	1115	987	0.00
21	A'	1067	944	0.56
22	A'	1063	941	0.01
23	A'	995	880	0.64
24	A'	974	862	1.88
25	A'	870	770	0.34
26	A'	798	707	15.42
27	A'	751	664	12.25
28	A'	619	548	2.53
29	A'	522	462	2.84
30	A'	320	283	0.05
31	A'	289	256	0.23
32	A'	107	95	0.17
33	A"	3506	3103	2.60
34	A"	3487	3086	8.14
35	A"	3480	3079	1.39
36	A"	3473	3074	0.13
37	A"	3465	3066	0.06
38	A"	1750	1549	0.90
39	A"	1691	1496	4.13
40	A"	1590	1407	12.44
41	A"	1444	1278	0.17
42	A"	1426	1262	0.00
43	A"	1388	1229	0.00
44	A"	1349	1193	0.00
45	A"	1249	1105	0.02
46	A"	1200	1062	1.65
47	A"	1146	1015	0.07
48	A"	1047	927	0.00
49	A"	952	843	0.32
50	A"	914	809	0.01
51	A"	799	707	5.18
52	A"	657	582	0.03
53	A"	428	379	0.00
54	A"	344	304	0.11
55	A"	234	207	0.00
56	A"	82	73	0.00
57	A"	30	26	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44277.0 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 39185.1 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 B3PW91/STO-3G

A	B	C
0.14330	0.02786	0.02493

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.759	1.216
C2	0.390	-2.167	1.218
C3	0.389	-2.876	0.000
C4	0.390	-2.167	-1.218
C5	0.390	-0.759	-1.216
C6	0.391	-0.035	0.000
C7	0.360	1.504	0.000
C8	-1.095	2.074	0.000
C9	-1.121	3.623	0.000
H10	0.395	-0.213	2.172
H11	0.393	-2.713	2.174
H12	0.390	-3.976	0.000
H13	0.393	-2.713	-2.174
H14	0.395	-0.213	-2.172
H15	0.895	1.884	0.890
H16	0.895	1.884	-0.890
H17	-1.634	1.694	-0.888
H18	-1.634	1.694	0.888
H19	-2.159	3.993	0.000
H20	-0.613	4.024	0.892
H21	-0.613	4.024	-0.892

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		1.4077	2.4408	2.8112	2.4317	1.4155	2.5698	3.4218	4.7922	1.1010	2.1759	3.4392	3.9123	3.4316	2.7111	3.4174	3.8133	3.1974	5.5285	4.8983	5.3226
C2	1.4077		1.4087	2.4350	2.8112	2.4555	3.8682	4.6551	6.1065	2.1743	1.1011	2.1808	3.4349	3.9122	4.0959	4.5946	4.8412	4.3720	6.7772	6.2804	6.6171
C3	2.4408	1.4087		1.4087	2.4408	2.8411	4.3802	5.1670	6.6718	3.4359	2.1798	1.1007	2.1798	3.4359	4.8689	4.8689	5.0759	5.0759	7.3265	7.0291	7.0291
C4	2.8112	2.4350	1.4087		1.4077	2.4555	3.8682	4.6551	6.1065	3.9122	3.4349	2.1808	1.1011	2.1743	4.5946	4.0959	4.3720	4.8412	6.7772	6.6171	6.2804
C5	2.4317	2.8112	2.4408	1.4077		1.4155	2.5698	3.4218	4.7922	3.4316	3.9123	3.4392	2.1759	1.1010	3.4174	2.7111	3.1974	3.8133	5.5285	5.3226	4.8983
C6	1.4155	2.4555	2.8411	2.4555	1.4155		1.5393	2.5790	3.9576	2.1794	3.4495	3.9418	3.4495	2.1794	2.1746	2.1746	2.8063	2.8063	4.7671	4.2751	4.2751
C7	2.5698	3.8682	4.3802	3.8682	2.5698	1.5393		1.5627	2.5851	2.7694	4.7448	5.4809	4.7448	2.7694	1.1055	1.1055	2.1911	2.1911	3.5415	2.8447	2.8447
C8	3.4218	4.6551	5.1670	4.6551	3.4218	2.5790	1.5627		1.5495	3.4883	5.4636	6.2297	5.4636	3.4883	2.1880	2.1880	1.1056	1.1056	2.1950	2.1982	2.1982
C9	4.7922	6.1065	6.6718	6.1065	4.7922	3.9576	2.5851	1.5495		4.6619	6.8674	7.7482	6.8674	4.6619	2.8069	2.8069	2.1841	2.1841	1.1020	1.1019	1.1019
H10	1.1010	2.1743	3.4359	3.9122	3.4316	2.1794	2.7694	3.4883	4.6619		2.4996	4.3448	5.0133	4.3440	2.5088	3.7452	4.1374	3.0667	5.3794	4.5402	5.3254
H11	2.1759	1.1011	2.1798	3.4349	3.9123	3.4495	4.7448	5.4636	6.8674	2.4996		2.5142	4.3474	5.0133	4.7996	5.5474	5.7363	5.0185	7.4976	6.9315	7.4699
H12	3.4392	2.1808	1.1007	2.1808	3.4392	3.9418	5.4809	6.2297	7.7482	4.3448	2.5142		2.5142	4.3448	5.9494	5.9494	6.0863	6.0863	8.3677	8.1125	8.1125
H13	3.9123	3.4349	2.1798	1.1011	2.1759	3.4495	4.7448	5.4636	6.8674	5.0133	4.3474	2.5142		2.4996	5.5474	4.7996	5.0185	5.7363	7.4976	7.4699	6.9315
H14	3.4316	3.9122	3.4359	2.1743	1.1010	2.1794	2.7694	3.4883	4.6619	4.3440	5.0133	4.3448	2.4996		3.7452	2.5088	3.0667	4.1374	5.3794	5.3254	4.5402
H15	2.7111	4.0959	4.8689	4.5946	3.4174	2.1746	1.1055	2.1880	2.8069	2.5088	4.7996	5.9494	5.5474	3.7452		1.7799	3.0969	2.5358	3.8165	2.6178	3.1666
H16	3.4174	4.5946	4.8689	4.0959	2.7111	2.1746	1.1055	2.1880	2.8069	3.7452	5.5474	5.9494	4.7996	2.5088	1.7799		2.5358	3.0969	3.8165	3.1666	2.6178
H17	3.8133	4.8412	5.0759	4.3720	3.1974	2.8063	2.1911	1.1056	2.1841	4.1374	5.7363	6.0863	5.0185	3.0667	3.0969	2.5358		1.7756	2.5199	3.1043	2.5436
H18	3.1974	4.3720	5.0759	4.8412	3.8133	2.8063	2.1911	1.1056	2.1841	3.0667	5.0185	6.0863	5.7363	4.1374	2.5358	3.0969	1.7756		2.5199	2.5436	3.1043
H19	5.5285	6.7772	7.3265	6.7772	5.5285	4.7671	3.5415	2.1950	1.1020	5.3794	7.4976	8.3677	7.4976	5.3794	3.8165	3.8165	2.5199	2.5199		1.7847	1.7847
H20	4.8983	6.2804	7.0291	6.6171	5.3226	4.2751	2.8447	2.1982	1.1019	4.5402	6.9315	8.1125	7.4699	5.3254	2.6178	3.1666	3.1043	2.5436	1.7847		1.7834
H21	5.3226	6.6171	7.0291	6.2804	4.8983	4.2751	2.8447	2.1982	1.1019	5.3254	7.4699	8.1125	6.9315	4.5402	3.1666	2.6178	2.5436	3.1043	1.7847	1.7834

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	120.137	C1	C2	H11	119.793
C1	C6	C5	118.406	C1	C6	C7	120.790
C2	C1	C6	120.863	C2	C1	H10	119.656
C2	C3	C4	119.594	C2	C3	H12	120.203
C3	C2	H11	120.071	C3	C4	C5	120.137
C3	C4	H13	120.071	C4	C3	H12	120.203
C4	C5	C6	120.863	C4	C5	H14	119.656
C5	C4	H13	119.793	C5	C6	C7	120.790
C6	C1	H10	119.480	C6	C5	H14	119.480
C6	C7	C8	112.484	C6	C7	H15	109.521
C6	C7	H16	109.521	C7	C8	C9	112.328
C7	C8	H17	109.203	C7	C8	H18	109.203
C8	C7	H15	108.971	C8	C7	H16	108.971
C8	C9	H19	110.619	C8	C9	H20	110.877
C8	C9	H21	110.877	C9	C8	H17	109.558
C9	C8	H18	109.558	H15	C7	H16	107.230
H17	C8	H18	106.837	H19	C9	H20	108.159
H19	C9	H21	108.159	H20	C9	H21	108.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.085
3	C	-0.087
4	C	-0.085
5	C	-0.088
6	C	0.001
7	C	-0.144
8	C	-0.133
9	C	-0.230
10	H	0.079
11	H	0.082
12	H	0.082
13	H	0.082
14	H	0.079
15	H	0.078
16	H	0.078
17	H	0.075
18	H	0.075
19	H	0.078
20	H	0.076
21	H	0.076

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

	x	y	z	Total
	-0.106	0.391	0.000	0.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.407	0.010	0.000
y	0.010	-48.943	0.000
z	0.000	0.000	-48.488

Traceless
	x	y	z
x	-4.691	0.010	0.000
y	0.010	2.004	0.000
z	0.000	0.000	2.687

Polar
3z²-r²	5.374
x²-y²	-4.464
xy	0.010
xz	0.000
yz	0.000

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

	x	y	z
x	3.408	-0.536	0.000
y	-0.536	11.137	0.000
z	0.000	0.000	8.877

<r²> (average value of r²) Å²

<r²>	444.899
(<r²>)^1/2	21.093

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

using model chemistry: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

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