CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-56.232593
Energy at 298.15K	-56.245748
HF Energy	-56.232593
Nuclear repulsion energy	214.167955

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3076	38.54
2	A'	3381	3048	29.02
3	A'	3359	3028	9.40
4	A'	3276	2953	105.92
5	A'	3216	2899	35.57
6	A'	3214	2897	80.21
7	A'	3193	2879	72.70
8	A'	1799	1621	10.64
9	A'	1653	1490	17.35
10	A'	1651	1488	10.15
11	A'	1637	1476	0.38
12	A'	1631	1470	0.90
13	A'	1558	1404	2.89
14	A'	1522	1372	1.29
15	A'	1444	1301	0.87
16	A'	1331	1200	0.06
17	A'	1307	1178	0.42
18	A'	1216	1096	7.55
19	A'	1157	1043	0.11
20	A'	1128	1017	2.69
21	A'	1121	1010	2.18
22	A'	1083	976	0.03
23	A'	1076	970	1.82
24	A'	971	875	0.14
25	A'	895	806	38.73
26	A'	851	767	57.96
27	A'	786	708	29.46
28	A'	642	579	6.03
29	A'	551	497	12.18
30	A'	330	297	0.03
31	A'	304	274	0.88
32	A'	113	102	0.68
33	A"	3393	3059	91.06
34	A"	3365	3033	4.43
35	A"	3286	2962	183.08
36	A"	3262	2940	0.21
37	A"	3243	2923	0.98
38	A"	1773	1598	1.76
39	A"	1635	1473	7.94
40	A"	1603	1445	9.00
41	A"	1486	1340	0.20
42	A"	1436	1295	0.45
43	A"	1399	1262	0.00
44	A"	1350	1217	0.13
45	A"	1273	1148	0.02
46	A"	1213	1093	5.56
47	A"	1154	1040	2.05
48	A"	1144	1031	0.01
49	A"	998	899	0.00
50	A"	954	860	0.73
51	A"	809	729	1.36
52	A"	677	610	0.06
53	A"	456	411	0.00
54	A"	364	328	0.11
55	A"	247	223	0.01
56	A"	93	84	0.01
57	A"	43	39	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43730.6 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 39418.8 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/CEP-31G

A	B	C
0.14352	0.02795	0.02500

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.750	1.219
C2	0.394	-2.164	1.222
C3	0.394	-2.877	0.000
C4	0.394	-2.164	-1.222
C5	0.394	-0.750	-1.219
C6	0.393	-0.025	0.000
C7	0.350	1.500	0.000
C8	-1.097	2.062	0.000
C9	-1.130	3.608	0.000
H10	0.398	-0.217	2.157
H11	0.398	-2.698	2.158
H12	0.397	-3.954	0.000
H13	0.398	-2.698	-2.158
H14	0.398	-0.217	-2.157
H15	0.879	1.883	0.874
H16	0.879	1.883	-0.874
H17	-1.631	1.681	-0.873
H18	-1.631	1.681	0.873
H19	-2.155	3.983	0.000
H20	-0.628	4.014	0.881
H21	-0.628	4.014	-0.881

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		1.4136	2.4513	2.8208	2.4388	1.4188	2.5601	3.4091	4.7755	1.0784	2.1618	3.4282	3.8986	3.4180	2.6999	3.3989	3.7936	3.1830	5.5124	4.8840	5.3059
C2	1.4136		1.4144	2.4432	2.8208	2.4631	3.8627	4.6451	6.0935	2.1599	1.0778	2.1674	3.4214	3.8992	4.0909	4.5832	4.8242	4.3594	6.7655	6.2707	6.6052
C3	2.4513	1.4144		1.4144	2.4513	2.8517	4.3773	5.1592	6.6615	3.4244	2.1653	1.0775	2.1653	3.4244	4.8638	4.8638	5.0632	5.0632	7.3178	7.0213	7.0213
C4	2.8208	2.4432	1.4144		1.4136	2.4631	3.8627	4.6451	6.0935	3.8992	3.4214	2.1674	1.0778	2.1599	4.5832	4.0909	4.3594	4.8242	6.7655	6.6052	6.2707
C5	2.4388	2.8208	2.4513	1.4136		1.4188	2.5601	3.4091	4.7755	3.4180	3.8986	3.4282	2.1618	1.0784	3.3989	2.6999	3.1830	3.7936	5.5124	5.3059	4.8840
C6	1.4188	2.4631	2.8517	2.4631	1.4188		1.5260	2.5646	3.9394	2.1653	3.4350	3.9292	3.4350	2.1653	2.1545	2.1545	2.7871	2.7871	4.7490	4.2579	4.2579
C7	2.5601	3.8627	4.3773	3.8627	2.5601	1.5260		1.5527	2.5756	2.7573	4.7204	5.4547	4.7204	2.7573	1.0910	1.0910	2.1722	2.1722	3.5266	2.8373	2.8373
C8	3.4091	4.6451	5.1592	4.6451	3.4091	2.5646	1.5527		1.5462	3.4760	5.4358	6.1991	5.4358	3.4760	2.1686	2.1686	1.0920	1.0920	2.1924	2.1920	2.1920
C9	4.7755	6.0935	6.6615	6.0935	4.7755	3.9394	2.5756	1.5462		4.6495	6.8376	7.7148	6.8376	4.6495	2.7886	2.7886	2.1740	2.1740	1.0908	1.0924	1.0924
H10	1.0784	2.1599	3.4244	3.8992	3.4180	2.1653	2.7573	3.4760	4.6495		2.4808	4.3150	4.9770	4.3135	2.5075	3.7184	4.1110	3.0602	5.3672	4.5362	5.3085
H11	2.1618	1.0778	2.1653	3.4214	3.8986	3.4350	4.7204	5.4358	6.8376	2.4808		2.4971	4.3158	4.9770	4.7818	5.5144	5.6987	4.9936	7.4699	6.9081	7.4384
H12	3.4282	2.1674	1.0775	2.1674	3.4282	3.9292	5.4547	6.1991	7.7148	4.3150	2.4971		2.4971	4.3150	5.9222	5.9222	6.0521	6.0521	8.3369	8.0816	8.0816
H13	3.8986	3.4214	2.1653	1.0778	2.1618	3.4350	4.7204	5.4358	6.8376	4.9770	4.3158	2.4971		2.4808	5.5144	4.7818	4.9936	5.6987	7.4699	7.4384	6.9081
H14	3.4180	3.8992	3.4244	2.1599	1.0784	2.1653	2.7573	3.4760	4.6495	4.3135	4.9770	4.3150	2.4808		3.7184	2.5075	3.0602	4.1110	5.3672	5.3085	4.5362
H15	2.6999	4.0909	4.8638	4.5832	3.3989	2.1545	1.0910	2.1686	2.7886	2.5075	4.7818	5.9222	5.5144	3.7184		1.7478	3.0648	2.5179	3.7916	2.6098	3.1451
H16	3.3989	4.5832	4.8638	4.0909	2.6999	2.1545	1.0910	2.1686	2.7886	3.7184	5.5144	5.9222	4.7818	2.5075	1.7478		2.5179	3.0648	3.7916	3.1451	2.6098
H17	3.7936	4.8242	5.0632	4.3594	3.1830	2.7871	2.1722	1.0920	2.1740	4.1110	5.6987	6.0521	4.9936	3.0602	3.0648	2.5179		1.7469	2.5171	3.0862	2.5387
H18	3.1830	4.3594	5.0632	4.8242	3.7936	2.7871	2.1722	1.0920	2.1740	3.0602	4.9936	6.0521	5.6987	4.1110	2.5179	3.0648	1.7469		2.5171	2.5387	3.0862
H19	5.5124	6.7655	7.3178	6.7655	5.5124	4.7490	3.5266	2.1924	1.0908	5.3672	7.4699	8.3369	7.4699	5.3672	3.7916	3.7916	2.5171	2.5171		1.7628	1.7628
H20	4.8840	6.2707	7.0213	6.6052	5.3059	4.2579	2.8373	2.1920	1.0924	4.5362	6.9081	8.0816	7.4384	5.3085	2.6098	3.1451	3.0862	2.5387	1.7628		1.7627
H21	5.3059	6.6052	7.0213	6.2707	4.8840	4.2579	2.8373	2.1920	1.0924	5.3085	7.4384	8.0816	6.9081	4.5362	3.1451	2.6098	2.5387	3.0862	1.7628	1.7627

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	120.178	C1	C2	H11	119.775
C1	C6	C5	118.519	C1	C6	C7	120.729
C2	C1	C6	120.828	C2	C1	H10	119.551
C2	C3	C4	119.468	C2	C3	H12	120.266
C3	C2	H11	120.047	C3	C4	C5	120.178
C3	C4	H13	120.047	C4	C3	H12	120.266
C4	C5	C6	120.828	C4	C5	H14	119.551
C5	C4	H13	119.775	C5	C6	C7	120.729
C6	C1	H10	119.620	C6	C5	H14	119.620
C6	C7	C8	112.816	C6	C7	H15	109.711
C6	C7	H16	109.711	C7	C8	C9	112.431
C7	C8	H17	109.200	C7	C8	H18	109.200
C8	C7	H15	108.971	C8	C7	H16	108.971
C8	C9	H19	111.316	C8	C9	H20	111.187
C8	C9	H21	111.187	C9	C8	H17	109.789
C9	C8	H18	109.789	H15	C7	H16	106.457
H17	C8	H18	106.239	H19	C9	H20	107.697
H19	C9	H21	107.697	H20	C9	H21	107.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	-0.349
3	C	-0.242
4	C	-0.349
5	C	-0.110
6	C	-0.067
7	C	-0.323
8	C	-0.143
9	C	-0.304
10	H	0.275
11	H	0.251
12	H	0.250
13	H	0.251
14	H	0.275
15	H	0.107
16	H	0.107
17	H	0.086
18	H	0.086
19	H	0.132
20	H	0.086
21	H	0.086

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

	x	y	z	Total
	-0.175	0.425	0.000	0.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.891	0.020	0.000
y	0.020	-52.985	0.000
z	0.000	0.000	-51.674

Traceless
	x	y	z
x	-8.562	0.020	0.000
y	0.020	3.297	0.000
z	0.000	0.000	5.264

Polar
3z²-r²	10.528
x²-y²	-7.906
xy	0.020
xz	0.000
yz	0.000

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

	x	y	z
x	8.067	-0.918	0.000
y	-0.918	17.171	0.000
z	0.000	0.000	13.693

<r²> (average value of r²) Å²

<r²>	351.478
(<r²>)^1/2	18.748

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

using model chemistry: HF/CEP-31G

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/CEP-31G

States and conformations

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