CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-347.935547
Energy at 298.15K	-347.948687
HF Energy	-347.935547
Nuclear repulsion energy	413.410058

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3033	19.01
2	A'	3322	3012	10.07
3	A'	3306	2997	9.97
4	A'	3215	2914	58.07
5	A'	3165	2868	70.49
6	A'	3158	2862	5.01
7	A'	3151	2856	31.91
8	A'	1788	1621	10.50
9	A'	1654	1500	15.49
10	A'	1630	1477	5.79
11	A'	1614	1463	0.08
12	A'	1607	1457	0.72
13	A'	1537	1393	0.93
14	A'	1514	1372	0.47
15	A'	1426	1293	3.58
16	A'	1310	1188	0.51
17	A'	1289	1169	0.30
18	A'	1200	1087	4.04
19	A'	1121	1016	2.69
20	A'	1113	1009	0.06
21	A'	1102	999	0.26
22	A'	1085	983	0.00
23	A'	1033	936	1.47
24	A'	958	869	0.31
25	A'	884	801	6.01
26	A'	830	752	45.06
27	A'	777	705	37.32
28	A'	642	582	5.25
29	A'	550	499	9.74
30	A'	331	300	0.02
31	A'	303	274	0.73
32	A'	113	102	0.38
33	A"	3332	3020	44.17
34	A"	3309	2999	4.53
35	A"	3217	2916	100.33
36	A"	3196	2897	0.54
37	A"	3174	2877	0.01
38	A"	1762	1597	2.10
39	A"	1614	1463	4.08
40	A"	1604	1454	9.16
41	A"	1477	1339	0.37
42	A"	1430	1296	0.43
43	A"	1368	1240	0.24
44	A"	1322	1198	0.01
45	A"	1232	1116	0.36
46	A"	1165	1056	3.87
47	A"	1137	1031	0.07
48	A"	1101	998	0.01
49	A"	952	863	0.01
50	A"	940	852	0.31
51	A"	796	722	0.85
52	A"	680	616	0.01
53	A"	455	412	0.00
54	A"	370	335	0.15
55	A"	258	234	0.00
56	A"	92	84	0.01
57	A"	42	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43048.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 39019.0 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/Def2TZVPP

A	B	C
0.14910	0.02858	0.02560

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.750	1.187
C2	0.390	-2.129	1.190
C3	0.388	-2.825	0.000
C4	0.390	-2.129	-1.190
C5	0.390	-0.750	-1.187
C6	0.384	-0.037	0.000
C7	0.342	1.473	0.000
C8	-1.082	2.041	0.000
C9	-1.113	3.565	0.000
H10	0.397	-0.219	2.120
H11	0.395	-2.660	2.121
H12	0.391	-3.897	0.000
H13	0.395	-2.660	-2.121
H14	0.397	-0.219	-2.120
H15	0.872	1.848	0.868
H16	0.872	1.848	-0.868
H17	-1.614	1.664	-0.867
H18	-1.614	1.664	0.867
H19	-2.130	3.938	0.000
H20	-0.614	3.967	0.875
H21	-0.614	3.967	-0.875

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		1.3794	2.3909	2.7482	2.3741	1.3845	2.5198	3.3710	4.7205	1.0733	2.1269	3.3638	3.8205	3.3494	2.6615	3.3476	3.7499	3.1532	5.4528	4.8320	5.2445
C2	1.3794		1.3786	2.3799	2.7482	2.4067	3.7934	4.5795	6.0080	2.1242	1.0723	2.1312	3.3537	3.8214	4.0194	4.5042	4.7577	4.3020	6.6765	6.1858	6.5139
C3	2.3909	1.3786		1.3786	2.3909	2.7880	4.2978	5.0833	6.5639	3.3593	2.1278	1.0720	2.1278	3.3593	4.7779	4.7779	4.9913	4.9913	7.2167	6.9208	6.9208
C4	2.7482	2.3799	1.3786		1.3794	2.4067	3.7934	4.5795	6.0080	3.8214	3.3537	2.1312	1.0723	2.1242	4.5042	4.0194	4.3020	4.7577	6.6765	6.5139	6.1858
C5	2.3741	2.7482	2.3909	1.3794		1.3845	2.5198	3.3710	4.7205	3.3494	3.8205	3.3638	2.1269	1.0733	3.3476	2.6615	3.1532	3.7499	5.4528	5.2445	4.8320
C6	1.3845	2.4067	2.7880	2.4067	1.3845		1.5102	2.5435	3.9009	2.1280	3.3737	3.8600	3.3737	2.1280	2.1323	2.1323	2.7640	2.7640	4.7037	4.2182	4.2182
C7	2.5198	3.7934	4.2978	3.7934	2.5198	1.5102		1.5336	2.5486	2.7130	4.6458	5.3698	4.6458	2.7130	1.0845	1.0845	2.1481	2.1481	3.4915	2.8110	2.8110
C8	3.3710	4.5795	5.0833	4.5795	3.3710	2.5435	1.5336		1.5242	3.4341	5.3652	6.1182	5.3652	3.4341	2.1474	2.1474	1.0848	1.0848	2.1672	2.1663	2.1663
C9	4.7205	6.0080	6.5639	6.0080	4.7205	3.9009	2.5486	1.5242		4.5931	6.7475	7.6121	6.7475	4.5931	2.7645	2.7645	2.1484	2.1484	1.0833	1.0844	1.0844
H10	1.0733	2.1242	3.3593	3.8214	3.3494	2.1280	2.7130	3.4341	4.5931		2.4409	4.2450	4.8937	4.2402	2.4633	3.6648	4.0642	3.0268	5.3073	4.4828	5.2458
H11	2.1269	1.0723	2.1278	3.3537	3.8205	3.3737	4.6458	5.3652	6.7475	2.4409		2.4556	4.2428	4.8937	4.7037	5.4307	5.6277	4.9305	7.3768	6.8182	7.3427
H12	3.3638	2.1312	1.0720	2.1312	3.3638	3.8600	5.3698	6.1182	7.6121	4.2450	2.4556		2.4556	4.2450	5.8304	5.8304	5.9751	5.9751	8.2309	7.9759	7.9759
H13	3.8205	3.3537	2.1278	1.0723	2.1269	3.3737	4.6458	5.3652	6.7475	4.8937	4.2428	2.4556		2.4409	5.4307	4.7037	4.9305	5.6277	7.3768	7.3427	6.8182
H14	3.3494	3.8214	3.3593	2.1242	1.0733	2.1280	2.7130	3.4341	4.5931	4.2402	4.8937	4.2450	2.4409		3.6648	2.4633	3.0268	4.0642	5.3073	5.2458	4.4828
H15	2.6615	4.0194	4.7779	4.5042	3.3476	2.1323	1.0845	2.1474	2.7645	2.4633	4.7037	5.8304	5.4307	3.6648		1.7364	3.0375	2.4928	3.7597	2.5880	3.1205
H16	3.3476	4.5042	4.7779	4.0194	2.6615	2.1323	1.0845	2.1474	2.7645	3.6648	5.4307	5.8304	4.7037	2.4633	1.7364		2.4928	3.0375	3.7597	3.1205	2.5880
H17	3.7499	4.7577	4.9913	4.3020	3.1532	2.7640	2.1481	1.0848	2.1484	4.0642	5.6277	5.9751	4.9305	3.0268	3.0375	2.4928		1.7349	2.4879	3.0555	2.5098
H18	3.1532	4.3020	4.9913	4.7577	3.7499	2.7640	2.1481	1.0848	2.1484	3.0268	4.9305	5.9751	5.6277	4.0642	2.4928	3.0375	1.7349		2.4879	2.5098	3.0555
H19	5.4528	6.6765	7.2167	6.6765	5.4528	4.7037	3.4915	2.1672	1.0833	5.3073	7.3768	8.2309	7.3768	5.3073	3.7597	3.7597	2.4879	2.4879		1.7504	1.7504
H20	4.8320	6.1858	6.9208	6.5139	5.2445	4.2182	2.8110	2.1663	1.0844	4.4828	6.8182	7.9759	7.3427	5.2458	2.5880	3.1205	3.0555	2.5098	1.7504		1.7505
H21	5.2445	6.5139	6.9208	6.1858	4.8320	4.2182	2.8110	2.1663	1.0844	5.2458	7.3427	7.9759	6.8182	4.4828	3.1205	2.5880	2.5098	3.0555	1.7504	1.7505

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	120.203	C1	C2	H11	119.819
C1	C6	C5	118.048	C1	C6	C7	120.969
C2	C1	C6	121.096	C2	C1	H10	119.488
C2	C3	C4	119.351	C2	C3	H12	120.324
C3	C2	H11	119.977	C3	C4	C5	120.203
C3	C4	H13	119.977	C4	C3	H12	120.324
C4	C5	C6	121.096	C4	C5	H14	119.488
C5	C4	H13	119.819	C5	C6	C7	120.969
C6	C1	H10	119.415	C6	C5	H14	119.415
C6	C7	C8	113.364	C6	C7	H15	109.429
C6	C7	H16	109.429	C7	C8	C9	112.917
C7	C8	H17	109.042	C7	C8	H18	109.042
C8	C7	H15	109.005	C8	C7	H16	109.005
C8	C9	H19	111.313	C8	C9	H20	111.164
C8	C9	H21	111.164	C9	C8	H17	109.713
C9	C8	H18	109.713	H15	C7	H16	106.369
H17	C8	H18	106.188	H19	C9	H20	107.698
H19	C9	H21	107.698	H20	C9	H21	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.078
3	C	-0.123
4	C	-0.078
5	C	-0.189
6	C	0.168
7	C	-0.080
8	C	-0.028
9	C	-0.188
10	H	0.081
11	H	0.092
12	H	0.090
13	H	0.092
14	H	0.081
15	H	0.060
16	H	0.060
17	H	0.037
18	H	0.037
19	H	0.062
20	H	0.048
21	H	0.048

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

	x	y	z	Total
	-0.134	0.372	0.000	0.396
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.219	-0.042	0.000
y	-0.042	-53.194	0.000
z	0.000	0.000	-51.903

Traceless
	x	y	z
x	-7.670	-0.042	0.000
y	-0.042	2.867	0.000
z	0.000	0.000	4.804

Polar
3z²-r²	9.607
x²-y²	-7.025
xy	-0.042
xz	0.000
yz	0.000

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

	x	y	z
x	10.450	-0.972	0.000
y	-0.972	18.684	0.000
z	0.000	0.000	14.818

<r²> (average value of r²) Å²

<r²>	436.840
(<r²>)^1/2	20.901

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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