CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-348.087218
Energy at 298.15K	-348.099892
HF Energy	-348.087218
Nuclear repulsion energy	412.308942

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3110	12.41
2	A'	3227	3087	3.46
3	A'	3211	3072	7.68
4	A'	3150	3014	28.31
5	A'	3087	2953	35.07
6	A'	3072	2939	22.93
7	A'	3071	2938	9.73
8	A'	1657	1585	5.64
9	A'	1569	1501	9.04
10	A'	1556	1489	16.34
11	A'	1552	1485	3.71
12	A'	1539	1472	2.25
13	A'	1458	1394	6.17
14	A'	1392	1332	1.52
15	A'	1342	1284	1.05
16	A'	1251	1197	0.03
17	A'	1243	1189	0.15
18	A'	1135	1085	16.59
19	A'	1070	1023	3.16
20	A'	1049	1003	0.28
21	A'	1046	1000	0.01
22	A'	1043	997	0.08
23	A'	957	916	0.40
24	A'	909	870	1.79
25	A'	840	803	1.45
26	A'	787	753	27.07
27	A'	738	706	58.33
28	A'	613	587	5.95
29	A'	517	495	10.61
30	A'	314	300	0.03
31	A'	281	269	0.68
32	A'	99	94	0.47
33	A"	3236	3096	23.42
34	A"	3211	3072	3.63
35	A"	3153	3017	47.04
36	A"	3130	2994	1.10
37	A"	3109	2975	1.32
38	A"	1642	1571	1.62
39	A"	1563	1496	9.99
40	A"	1517	1452	9.74
41	A"	1408	1347	0.81
42	A"	1361	1302	0.15
43	A"	1347	1289	0.08
44	A"	1278	1223	0.22
45	A"	1232	1179	0.11
46	A"	1154	1104	5.35
47	A"	1094	1046	1.07
48	A"	1015	972	0.01
49	A"	903	864	1.65
50	A"	880	842	0.04
51	A"	760	727	2.80
52	A"	654	626	0.06
53	A"	421	403	0.00
54	A"	344	329	0.07
55	A"	240	229	0.01
56	A"	93	89	0.00
57	A"	17	16	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41391.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39599.6 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 B1B95/3-21G

A	B	C
0.14441	0.02889	0.02586

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.730	1.201
C2	0.399	-2.121	1.203
C3	0.399	-2.822	0.000
C4	0.399	-2.121	-1.203
C5	0.399	-0.730	-1.201
C6	0.402	-0.019	0.000
C7	0.354	1.490	0.000
C8	-1.097	2.001	0.000
C9	-1.156	3.532	0.000
H10	0.402	-0.188	2.140
H11	0.401	-2.658	2.143
H12	0.401	-3.904	0.000
H13	0.401	-2.658	-2.143
H14	0.402	-0.188	-2.140
H15	0.873	1.877	0.884
H16	0.873	1.877	-0.884
H17	-1.613	1.603	-0.880
H18	-1.613	1.603	0.880
H19	-2.191	3.883	0.000
H20	-0.657	3.938	0.886
H21	-0.657	3.938	-0.886

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		1.3915	2.4122	2.7776	2.4019	1.3958	2.5238	3.3368	4.6924	1.0840	2.1458	3.3936	3.8601	3.3845	2.6688	3.3717	3.7176	3.0970	5.4245	4.7961	5.2208
C2	1.3915		1.3921	2.4061	2.7776	2.4225	3.8062	4.5469	5.9849	2.1482	1.0825	2.1506	3.3890	3.8616	4.0392	4.5353	4.7178	4.2451	6.6485	6.1587	6.4955
C3	2.4122	1.3921		1.3921	2.4122	2.8033	4.3115	5.0490	6.5408	3.3935	2.1495	1.0821	2.1495	3.3935	4.8050	4.8050	4.9397	4.9397	7.1873	6.8988	6.8988
C4	2.7776	2.4061	1.3921		1.3915	2.4225	3.8062	4.5469	5.9849	3.8616	3.3890	2.1506	1.0825	2.1482	4.5353	4.0392	4.2451	4.7178	6.6485	6.4955	6.1587
C5	2.4019	2.7776	2.4122	1.3915		1.3958	2.5238	3.3368	4.6924	3.3845	3.8601	3.3936	2.1458	1.0840	3.3717	2.6688	3.0970	3.7176	5.4245	5.2208	4.7961
C6	1.3958	2.4225	2.8033	2.4225	1.3958		1.5088	2.5149	3.8771	2.1466	3.3998	3.8853	3.3998	2.1466	2.1441	2.1441	2.7324	2.7324	4.6848	4.1906	4.1906
C7	2.5238	3.8062	4.3115	3.8062	2.5238	1.5088		1.5378	2.5395	2.7195	4.6685	5.3936	4.6685	2.7195	1.0961	1.0961	2.1576	2.1576	3.4935	2.7930	2.7930
C8	3.3368	4.5469	5.0490	4.5469	3.3368	2.5149	1.5378		1.5320	3.4080	5.3421	6.0915	5.3421	3.4080	2.1627	2.1627	1.0953	1.0953	2.1772	2.1748	2.1748
C9	4.6924	5.9849	6.5408	5.9849	4.6924	3.8771	2.5395	1.5320		4.5652	6.7324	7.5967	6.7324	4.5652	2.7633	2.7633	2.1687	2.1687	1.0933	1.0944	1.0944
H10	1.0840	2.1482	3.3935	3.8616	3.3845	2.1466	2.7195	3.4080	4.5652		2.4696	4.2879	4.9441	4.2798	2.4629	3.6920	4.0483	2.9753	5.2795	4.4406	5.2248
H11	2.1458	1.0825	2.1495	3.3890	3.8601	3.3998	4.6685	5.3421	6.7324	2.4696		2.4792	4.2865	4.9441	4.7302	5.4728	5.5994	4.8791	7.3547	6.7974	7.3346
H12	3.3936	2.1506	1.0821	2.1506	3.3936	3.8853	5.3936	6.0915	7.5967	4.2879	2.4792		2.4792	4.2879	5.8673	5.8673	5.9293	5.9293	8.2067	7.9623	7.9623
H13	3.8601	3.3890	2.1495	1.0825	2.1458	3.3998	4.6685	5.3421	6.7324	4.9441	4.2865	2.4792		2.4696	5.4728	4.7302	4.8791	5.5994	7.3547	7.3346	6.7974
H14	3.3845	3.8616	3.3935	2.1482	1.0840	2.1466	2.7195	3.4080	4.5652	4.2798	4.9441	4.2879	2.4696		3.6920	2.4629	2.9753	4.0483	5.2795	5.2248	4.4406
H15	2.6688	4.0392	4.8050	4.5353	3.3717	2.1441	1.0961	2.1627	2.7633	2.4629	4.7302	5.8673	5.4728	3.6920		1.7677	3.0608	2.5012	3.7676	2.5669	3.1177
H16	3.3717	4.5353	4.8050	4.0392	2.6688	2.1441	1.0961	2.1627	2.7633	3.6920	5.4728	5.8673	4.7302	2.4629	1.7677		2.5012	3.0608	3.7676	3.1177	2.5669
H17	3.7176	4.7178	4.9397	4.2451	3.0970	2.7324	2.1576	1.0953	2.1687	4.0483	5.5994	5.9293	4.8791	2.9753	3.0608	2.5012		1.7608	2.5112	3.0794	2.5228
H18	3.0970	4.2451	4.9397	4.7178	3.7176	2.7324	2.1576	1.0953	2.1687	2.9753	4.8791	5.9293	5.5994	4.0483	2.5012	3.0608	1.7608		2.5112	2.5228	3.0794
H19	5.4245	6.6485	7.1873	6.6485	5.4245	4.6848	3.4935	2.1772	1.0933	5.2795	7.3547	8.2067	7.3547	5.2795	3.7676	3.7676	2.5112	2.5112		1.7721	1.7721
H20	4.7961	6.1587	6.8988	6.4955	5.2208	4.1906	2.7930	2.1748	1.0944	4.4406	6.7974	7.9623	7.3346	5.2248	2.5669	3.1177	3.0794	2.5228	1.7721		1.7710
H21	5.2208	6.4955	6.8988	6.1587	4.7961	4.1906	2.7930	2.1748	1.0944	5.2248	7.3346	7.9623	6.7974	4.4406	3.1177	2.5669	2.5228	3.0794	1.7721	1.7710

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	120.127	C1	C2	H11	119.791
C1	C6	C5	118.727	C1	C6	C7	120.613
C2	C1	C6	120.721	C2	C1	H10	119.898
C2	C3	C4	119.575	C2	C3	H12	120.212
C3	C2	H11	120.082	C3	C4	C5	120.127
C3	C4	H13	120.082	C4	C3	H12	120.212
C4	C5	C6	120.721	C4	C5	H14	119.898
C5	C4	H13	119.791	C5	C6	C7	120.613
C6	C1	H10	119.380	C6	C5	H14	119.380
C6	C7	C8	111.267	C6	C7	H15	109.770
C6	C7	H16	109.770	C7	C8	C9	111.633
C7	C8	H17	108.891	C7	C8	H18	108.891
C8	C7	H15	109.236	C8	C7	H16	109.236
C8	C9	H19	110.945	C8	C9	H20	110.693
C8	C9	H21	110.693	C9	C8	H17	110.154
C9	C8	H18	110.154	H15	C7	H16	107.479
H17	C8	H18	106.991	H19	C9	H20	108.193
H19	C9	H21	108.193	H20	C9	H21	108.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.212
3	C	-0.217
4	C	-0.212
5	C	-0.206
6	C	-0.001
7	C	-0.456
8	C	-0.411
9	C	-0.607
10	H	0.205
11	H	0.211
12	H	0.211
13	H	0.211
14	H	0.205
15	H	0.216
16	H	0.216
17	H	0.217
18	H	0.217
19	H	0.209
20	H	0.205
21	H	0.205

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

	x	y	z	Total
	-0.170	0.342	0.000	0.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.474	-0.142	0.000
y	-0.142	-50.967	0.000
z	0.000	0.000	-50.436

Traceless
	x	y	z
x	-8.772	-0.142	0.000
y	-0.142	3.988	0.000
z	0.000	0.000	4.784

Polar
3z²-r²	9.569
x²-y²	-8.507
xy	-0.142
xz	0.000
yz	0.000

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

	x	y	z
x	6.747	-0.984	0.000
y	-0.984	16.864	0.000
z	0.000	0.000	13.247

<r²> (average value of r²) Å²

<r²>	433.235
(<r²>)^1/2	20.814

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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