CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-350.223971
Energy at 298.15K	-350.236507
HF Energy	-350.223971
Nuclear repulsion energy	409.640947

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3089	18.53
2	A'	3182	3069	5.82
3	A'	3168	3054	11.09
4	A'	3103	2992	40.14
5	A'	3034	2926	71.16
6	A'	3030	2921	28.85
7	A'	3023	2915	4.11
8	A'	1652	1593	8.08
9	A'	1532	1477	11.01
10	A'	1513	1459	7.39
11	A'	1499	1445	0.32
12	A'	1491	1438	0.51
13	A'	1415	1365	1.88
14	A'	1381	1332	1.31
15	A'	1312	1265	1.71
16	A'	1224	1180	0.86
17	A'	1204	1161	0.18
18	A'	1109	1069	6.73
19	A'	1052	1015	4.67
20	A'	1040	1003	0.23
21	A'	1014	978	0.05
22	A'	999	963	0.03
23	A'	928	894	0.47
24	A'	895	863	1.36
25	A'	823	794	1.09
26	A'	759	732	38.55
27	A'	711	686	39.93
28	A'	596	575	4.60
29	A'	506	488	9.60
30	A'	309	298	0.01
31	A'	278	268	0.72
32	A'	104	100	0.35
33	A"	3191	3077	38.42
34	A"	3169	3055	6.64
35	A"	3098	2988	65.50
36	A"	3074	2964	12.18
37	A"	3053	2944	0.60
38	A"	1630	1572	0.84
39	A"	1503	1449	7.41
40	A"	1487	1433	5.03
41	A"	1361	1312	0.36
42	A"	1356	1307	0.19
43	A"	1319	1272	0.43
44	A"	1248	1203	0.33
45	A"	1183	1140	0.03
46	A"	1125	1084	4.54
47	A"	1070	1032	1.78
48	A"	978	943	0.00
49	A"	877	845	0.71
50	A"	855	825	0.04
51	A"	745	719	1.11
52	A"	634	612	0.02
53	A"	415	400	0.00
54	A"	344	332	0.08
55	A"	240	232	0.01
56	A"	85	82	0.02
57	A"	37	35	0.03

Unscaled Zero Point Vibrational Energy (zpe) 40583.5 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 39130.6 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 B3LYP/6-31+G**

A	B	C
0.14564	0.02818	0.02521

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.751	1.205
C2	0.389	-2.150	1.208
C3	0.389	-2.855	0.000
C4	0.389	-2.150	-1.208
C5	0.389	-0.751	-1.205
C6	0.387	-0.030	0.000
C7	0.347	1.485	0.000
C8	-1.086	2.059	0.000
C9	-1.115	3.592	0.000
H10	0.396	-0.212	2.150
H11	0.395	-2.688	2.153
H12	0.393	-3.942	0.000
H13	0.395	-2.688	-2.153
H14	0.396	-0.212	-2.150
H15	0.882	1.866	0.880
H16	0.882	1.866	-0.880
H17	-1.624	1.677	-0.877
H18	-1.624	1.677	0.877
H19	-2.142	3.971	0.000
H20	-0.610	3.998	0.885
H21	-0.610	3.998	-0.885

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		1.3986	2.4244	2.7889	2.4095	1.4040	2.5410	3.3946	4.7519	1.0881	2.1559	3.4103	3.8759	3.3978	2.6828	3.3818	3.7797	3.1714	5.4920	4.8641	5.2842
C2	1.3986		1.3989	2.4162	2.7889	2.4397	3.8312	4.6204	6.0577	2.1545	1.0870	2.1610	3.4036	3.8770	4.0591	4.5527	4.8011	4.3370	6.7332	6.2373	6.5711
C3	2.4244	1.3989		1.3989	2.4244	2.8249	4.3409	5.1303	6.6205	3.4070	2.1593	1.0866	2.1593	3.4070	4.8274	4.8274	5.0363	5.0363	7.2805	6.9821	6.9821
C4	2.7889	2.4162	1.3989		1.3986	2.4397	3.8312	4.6204	6.0577	3.8770	3.4036	2.1610	1.0870	2.1545	4.5527	4.0591	4.3370	4.8011	6.7332	6.5711	6.2373
C5	2.4095	2.7889	2.4244	1.3986		1.4040	2.5410	3.3946	4.7519	3.3978	3.8759	3.4103	2.1559	1.0881	3.3818	2.6828	3.1714	3.7797	5.4920	5.2842	4.8641
C6	1.4040	2.4397	2.8249	2.4397	1.4040		1.5164	2.5560	3.9216	2.1576	3.4199	3.9114	3.4199	2.1576	2.1480	2.1480	2.7801	2.7801	4.7338	4.2434	4.2434
C7	2.5410	3.8312	4.3409	3.8312	2.5410	1.5164		1.5430	2.5640	2.7399	4.6960	5.4275	4.6960	2.7399	1.0976	1.0976	2.1654	2.1654	3.5176	2.8305	2.8305
C8	3.3946	4.6204	5.1303	4.6204	3.3946	2.5560	1.5430		1.5341	3.4603	5.4179	6.1799	5.4179	3.4603	2.1642	2.1642	1.0974	1.0974	2.1849	2.1844	2.1844
C9	4.7519	6.0577	6.6205	6.0577	4.7519	3.9216	2.5640	1.5341		4.6236	6.8082	7.6835	6.8082	4.6236	2.7823	2.7823	2.1671	2.1671	1.0954	1.0964	1.0964
H10	1.0881	2.1545	3.4070	3.8770	3.3978	2.1576	2.7399	3.4603	4.6236		2.4754	4.3049	4.9640	4.2999	2.4836	3.7057	4.1004	3.0441	5.3445	4.5100	5.2866
H11	2.1559	1.0870	2.1593	3.4036	3.8759	3.4199	4.6960	5.4179	6.8082	2.4754		2.4915	4.3056	4.9640	4.7531	5.4923	5.6842	4.9753	7.4438	6.8789	7.4119
H12	3.4103	2.1610	1.0866	2.1610	3.4103	3.9114	5.4275	6.1799	7.6835	4.3049	2.4915		2.4915	4.3049	5.8941	5.8941	6.0341	6.0341	8.3091	8.0519	8.0519
H13	3.8759	3.4036	2.1593	1.0870	2.1559	3.4199	4.6960	5.4179	6.8082	4.9640	4.3056	2.4915		2.4754	5.4923	4.7531	4.9753	5.6842	7.4438	7.4119	6.8789
H14	3.3978	3.8770	3.4070	2.1545	1.0881	2.1576	2.7399	3.4603	4.6236	4.2999	4.9640	4.3049	2.4754		3.7057	2.4836	3.0441	4.1004	5.3445	5.2866	4.5100
H15	2.6828	4.0591	4.8274	4.5527	3.3818	2.1480	1.0976	2.1642	2.7823	2.4836	4.7531	5.8941	5.4923	3.7057		1.7591	3.0660	2.5127	3.7886	2.6026	3.1442
H16	3.3818	4.5527	4.8274	4.0591	2.6828	2.1480	1.0976	2.1642	2.7823	3.7057	5.4923	5.8941	4.7531	2.4836	1.7591		2.5127	3.0660	3.7886	3.1442	2.6026
H17	3.7797	4.8011	5.0363	4.3370	3.1714	2.7801	2.1654	1.0974	2.1671	4.1004	5.6842	6.0341	4.9753	3.0441	3.0660	2.5127		1.7550	2.5100	3.0853	2.5326
H18	3.1714	4.3370	5.0363	4.8011	3.7797	2.7801	2.1654	1.0974	2.1671	3.0441	4.9753	6.0341	5.6842	4.1004	2.5127	3.0660	1.7550		2.5100	2.5326	3.0853
H19	5.4920	6.7332	7.2805	6.7332	5.4920	4.7338	3.5176	2.1849	1.0954	5.3445	7.4438	8.3091	7.4438	5.3445	3.7886	3.7886	2.5100	2.5100		1.7698	1.7698
H20	4.8641	6.2373	6.9821	6.5711	5.2842	4.2434	2.8305	2.1844	1.0964	4.5100	6.8789	8.0519	7.4119	5.2866	2.6026	3.1442	3.0853	2.5326	1.7698		1.7693
H21	5.2842	6.5711	6.9821	6.2373	4.8641	4.2434	2.8305	2.1844	1.0964	5.2866	7.4119	8.0519	6.8789	4.5100	3.1442	2.6026	2.5326	3.0853	1.7698	1.7693

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	120.139	C1	C2	H11	119.780
C1	C6	C5	118.203	C1	C6	C7	120.889
C2	C1	C6	121.034	C2	C1	H10	119.564
C2	C3	C4	119.450	C2	C3	H12	120.275
C3	C2	H11	120.080	C3	C4	C5	120.139
C3	C4	H13	120.080	C4	C3	H12	120.275
C4	C5	C6	121.034	C4	C5	H14	119.564
C5	C4	H13	119.780	C5	C6	C7	120.889
C6	C1	H10	119.401	C6	C5	H14	119.401
C6	C7	C8	113.321	C6	C7	H15	109.471
C6	C7	H16	109.471	C7	C8	C9	112.870
C7	C8	H17	109.018	C7	C8	H18	109.018
C8	C7	H15	108.916	C8	C7	H16	108.916
C8	C9	H19	111.296	C8	C9	H20	111.196
C8	C9	H21	111.196	C9	C8	H17	109.763
C9	C8	H18	109.763	H15	C7	H16	106.518
H17	C8	H18	106.184	H19	C9	H20	107.697
H19	C9	H21	107.697	H20	C9	H21	107.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.195
3	C	-0.066
4	C	-0.195
5	C	-0.123
6	C	0.331
7	C	-0.473
8	C	-0.145
9	C	-0.602
10	H	0.114
11	H	0.123
12	H	0.122
13	H	0.123
14	H	0.114
15	H	0.136
16	H	0.136
17	H	0.143
18	H	0.143
19	H	0.146
20	H	0.145
21	H	0.145

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

	x	y	z	Total
	-0.155	0.391	0.000	0.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.172	-0.152	0.000
y	-0.152	-53.455	0.000
z	0.000	0.000	-52.481

Traceless
	x	y	z
x	-7.204	-0.152	0.000
y	-0.152	2.871	0.000
z	0.000	0.000	4.333

Polar
3z²-r²	8.666
x²-y²	-6.717
xy	-0.152
xz	0.000
yz	0.000

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

	x	y	z
x	10.926	-1.065	0.000
y	-1.065	20.032	0.000
z	0.000	0.000	15.680

<r²> (average value of r²) Å²

<r²>	443.329
(<r²>)^1/2	21.055

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

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

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