All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-60.888368
Energy at 298.15K	-60.910392
HF Energy	-60.888368
Nuclear repulsion energy	253.449506

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)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3272	2950	157.90
2	A1	3206	2890	63.73
3	A1	3199	2884	381.57
4	A1	3195	2880	33.51
5	A1	3189	2874	15.42
6	A1	3185	2871	0.33
7	A1	1651	1488	16.92
8	A1	1643	1481	1.74
9	A1	1633	1472	0.59
10	A1	1632	1471	0.29
11	A1	1628	1467	0.12
12	A1	1557	1404	4.05
13	A1	1544	1391	0.22
14	A1	1502	1354	0.00
15	A1	1418	1278	0.09
16	A1	1250	1127	1.28
17	A1	1160	1046	0.59
18	A1	1113	1003	0.36
19	A1	1101	992	0.32
20	A1	961	866	0.92
21	A1	530	478	0.02
22	A1	310	280	0.02
23	A1	253	228	0.00
24	A1	66	60	0.00
25	A2	3279	2956	0.00
26	A2	3253	2932	0.00
27	A2	3230	2912	0.00
28	A2	3215	2898	0.00
29	A2	1634	1473	0.00
30	A2	1451	1308	0.00
31	A2	1437	1295	0.00
32	A2	1413	1274	0.00
33	A2	1333	1202	0.00
34	A2	1128	1017	0.00
35	A2	981	884	0.00
36	A2	841	758	0.00
37	A2	783	705	0.00
38	A2	251	226	0.00
39	A2	161	145	0.00
40	A2	100	91	0.00
41	A2	57	51	0.00
42	B1	3281	2958	662.75
43	B1	3266	2944	81.56
44	B1	3241	2921	2.95
45	B1	3221	2903	0.03
46	B1	3213	2896	0.05
47	B1	1634	1473	16.51
48	B1	1449	1306	0.16
49	B1	1437	1296	0.78
50	B1	1376	1240	0.00
51	B1	1291	1164	0.15
52	B1	1059	955	0.58
53	B1	904	815	0.91
54	B1	800	721	1.59
55	B1	778	702	6.70
56	B1	250	225	0.00
57	B1	157	141	0.00
58	B1	115	104	0.00
59	B1	41	37	0.00
60	B2	3272	2950	74.43
61	B2	3204	2889	28.69
62	B2	3193	2878	33.78
63	B2	3189	2875	29.23
64	B2	3185	2871	14.65
65	B2	1647	1485	0.47
66	B2	1637	1476	0.89
67	B2	1630	1470	1.19
68	B2	1628	1467	0.11
69	B2	1557	1404	3.13
70	B2	1545	1393	0.31
71	B2	1530	1379	0.73
72	B2	1463	1319	0.94
73	B2	1368	1233	0.14
74	B2	1206	1087	6.02
75	B2	1159	1044	0.01
76	B2	1145	1032	0.03
77	B2	1064	959	0.18
78	B2	970	874	2.81
79	B2	485	437	0.12
80	B2	422	380	0.04
81	B2	171	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64462.5 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 58106.5 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
0.30835	0.01134	0.01114

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
C2	0.000	1.290	-0.489
C3	0.000	-1.290	-0.489
C4	0.000	2.579	0.364
C5	0.000	-2.579	0.364
C6	0.000	3.871	-0.486
C7	0.000	-3.871	-0.486
C8	0.000	5.152	0.379
C9	0.000	-5.152	0.379
H10	0.876	0.000	1.017
H11	-0.876	0.000	1.017
H12	0.876	1.290	-1.143
H13	-0.876	1.290	-1.143
H14	-0.876	-1.290	-1.143
H15	0.876	-1.290	-1.143
H16	0.876	2.580	1.019
H17	-0.876	2.580	1.019
H18	-0.876	-2.580	1.019
H19	0.876	-2.580	1.019
H20	-0.876	3.874	-1.139
H21	0.876	3.874	-1.139
H22	0.876	-3.874	-1.139
H23	-0.876	-3.874	-1.139
H24	0.000	6.050	-0.240
H25	-0.882	5.189	1.022
H26	0.882	5.189	1.022
H27	0.000	-6.050	-0.240
H28	0.882	-5.189	1.022
H29	-0.882	-5.189	1.022

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	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5462	1.5462	2.5795	2.5795	3.9633	3.9633	5.1521	5.1521	1.0932	1.0932	2.1684	2.1684	2.1684	2.1684	2.8022	2.8022	2.8022	2.8022	4.2461	4.2461	4.2461	4.2461	6.0798	5.3043	5.3043	6.0798	5.3043	5.3043
C2	1.5462		2.5802	1.5460	3.9625	2.5811	5.1614	3.9583	6.5004	2.1681	2.1681	1.0933	1.0933	2.8026	2.8026	2.1688	2.1688	4.2446	4.2446	2.8044	2.8044	5.2778	5.2778	4.7661	4.2733	4.2733	7.3441	6.7110	6.7110
C3	1.5462	2.5802		3.9625	1.5460	5.1614	2.5811	6.5004	3.9583	2.1681	2.1681	2.8026	2.8026	1.0933	1.0933	4.2446	4.2446	2.1688	2.1688	5.2778	5.2778	2.8044	2.8044	7.3441	6.7110	6.7110	4.7661	4.2733	4.2733
C4	2.5795	1.5460	3.9625		5.1590	1.5462	6.5065	2.5726	7.7315	2.8014	2.8014	2.1681	2.1681	4.2444	4.2444	1.0935	1.0935	5.2740	5.2740	2.1682	2.1682	6.6836	6.6836	3.5225	2.8318	2.8318	8.6504	7.8458	7.8458
C5	2.5795	3.9625	1.5460	5.1590		6.5065	1.5462	7.7315	2.5726	2.8014	2.8014	4.2444	4.2444	2.1681	2.1681	5.2740	5.2740	1.0935	1.0935	6.6836	6.6836	2.1682	2.1682	8.6504	7.8458	7.8458	3.5225	2.8318	2.8318
C6	3.9633	2.5811	5.1614	1.5462	6.5065		7.7425	1.5455	9.0646	4.2442	4.2442	2.8036	2.8036	5.2766	5.2766	2.1674	2.1674	6.6818	6.6818	1.0926	1.0926	7.8217	7.8217	2.1923	2.1879	2.1879	9.9240	9.2269	9.2269
C7	3.9633	5.1614	2.5811	6.5065	1.5462	7.7425		9.0646	1.5455	4.2442	4.2442	5.2766	5.2766	2.8036	2.8036	6.6818	6.6818	2.1674	2.1674	7.8217	7.8217	1.0926	1.0926	9.9240	9.2269	9.2269	2.1923	2.1879	2.1879
C8	5.1521	3.9583	6.5004	2.5726	7.7315	1.5455	9.0646		10.3041	5.2648	5.2648	4.2423	4.2423	6.6776	6.6776	2.7914	2.7914	7.8076	7.8076	2.1694	2.1694	9.1944	9.1944	1.0909	1.0918	1.0918	11.2189	10.3983	10.3983
C9	5.1521	6.5004	3.9583	7.7315	2.5726	9.0646	1.5455	10.3041		5.2648	5.2648	6.6776	6.6776	4.2423	4.2423	7.8076	7.8076	2.7914	2.7914	9.1944	9.1944	2.1694	2.1694	11.2189	10.3983	10.3983	1.0909	1.0918	1.0918
H10	1.0932	2.1681	2.1681	2.8014	2.8014	4.2442	4.2442	5.2648	5.2648		1.7520	2.5164	3.0663	3.0663	2.5164	2.5799	3.1185	3.1185	2.5799	4.7670	4.4335	4.4335	4.7670	6.2409	5.4785	5.1888	6.2409	5.1888	5.4785
H11	1.0932	2.1681	2.1681	2.8014	2.8014	4.2442	4.2442	5.2648	5.2648	1.7520		3.0663	2.5164	2.5164	3.0663	3.1185	2.5799	2.5799	3.1185	4.4335	4.7670	4.7670	4.4335	6.2409	5.1888	5.4785	6.2409	5.4785	5.1888
H12	2.1684	1.0933	2.8026	2.1681	4.2444	2.8036	5.2766	4.2423	6.6776	2.5164	3.0663		1.7522	3.1194	2.5808	2.5170	3.0667	4.7667	4.4330	3.1213	2.5833	5.1642	5.4532	4.9227	4.7933	4.4593	7.4472	6.8314	7.0539
H13	2.1684	1.0933	2.8026	2.1681	4.2444	2.8036	5.2766	4.2423	6.6776	3.0663	2.5164	1.7522		2.5808	3.1194	3.0667	2.5170	4.4330	4.7667	2.5833	3.1213	5.4532	5.1642	4.9227	4.4593	4.7933	7.4472	7.0539	6.8314
H14	2.1684	2.8026	1.0933	4.2444	2.1681	5.2766	2.8036	6.6776	4.2423	3.0663	2.5164	3.1194	2.5808		1.7522	4.7667	4.4330	2.5170	3.0667	5.1642	5.4532	3.1213	2.5833	7.4472	6.8314	7.0539	4.9227	4.7933	4.4593
H15	2.1684	2.8026	1.0933	4.2444	2.1681	5.2766	2.8036	6.6776	4.2423	2.5164	3.0663	2.5808	3.1194	1.7522		4.4330	4.7667	3.0667	2.5170	5.4532	5.1642	2.5833	3.1213	7.4472	7.0539	6.8314	4.9227	4.4593	4.7933
H16	2.8022	2.1688	4.2446	1.0935	5.2740	2.1674	6.6818	2.7914	7.8076	2.5799	3.1185	2.5170	3.0667	4.7667	4.4330		1.7520	5.4491	5.1597	3.0656	2.5157	6.8047	7.0266	3.7937	3.1459	2.6089	8.7648	7.7687	7.9651
H17	2.8022	2.1688	4.2446	1.0935	5.2740	2.1674	6.6818	2.7914	7.8076	3.1185	2.5799	3.0667	2.5170	4.4330	4.7667	1.7520		5.1597	5.4491	2.5157	3.0656	7.0266	6.8047	3.7937	2.6089	3.1459	8.7648	7.9651	7.7687
H18	2.8022	4.2446	2.1688	5.2740	1.0935	6.6818	2.1674	7.8076	2.7914	3.1185	2.5799	4.7667	4.4330	2.5170	3.0667	5.4491	5.1597		1.7520	6.8047	7.0266	3.0656	2.5157	8.7648	7.7687	7.9651	3.7937	3.1459	2.6089
H19	2.8022	4.2446	2.1688	5.2740	1.0935	6.6818	2.1674	7.8076	2.7914	2.5799	3.1185	4.4330	4.7667	3.0667	2.5170	5.1597	5.4491	1.7520		7.0266	6.8047	2.5157	3.0656	8.7648	7.9651	7.7687	3.7937	2.6089	3.1459
H20	4.2461	2.8044	5.2778	2.1682	6.6836	1.0926	7.8217	2.1694	9.1944	4.7670	4.4335	3.1213	2.5833	5.1642	5.4532	3.0656	2.5157	6.8047	7.0266		1.7516	7.9430	7.7475	2.5118	2.5297	3.0803	10.0025	9.4810	9.3167
H21	4.2461	2.8044	5.2778	2.1682	6.6836	1.0926	7.8217	2.1694	9.1944	4.4335	4.7670	2.5833	3.1213	5.4532	5.1642	2.5157	3.0656	7.0266	6.8047	1.7516		7.7475	7.9430	2.5118	3.0803	2.5297	10.0025	9.3167	9.4810
H22	4.2461	5.2778	2.8044	6.6836	2.1682	7.8217	1.0926	9.1944	2.1694	4.4335	4.7670	5.1642	5.4532	3.1213	2.5833	6.8047	7.0266	3.0656	2.5157	7.9430	7.7475		1.7516	10.0025	9.4810	9.3167	2.5118	2.5297	3.0803
H23	4.2461	5.2778	2.8044	6.6836	2.1682	7.8217	1.0926	9.1944	2.1694	4.7670	4.4335	5.4532	5.1642	2.5833	3.1213	7.0266	6.8047	2.5157	3.0656	7.7475	7.9430	1.7516		10.0025	9.3167	9.4810	2.5118	3.0803	2.5297
H24	6.0798	4.7661	7.3441	3.5225	8.6504	2.1923	9.9240	1.0909	11.2189	6.2409	6.2409	4.9227	4.9227	7.4472	7.4472	3.7937	3.7937	8.7648	8.7648	2.5118	2.5118	10.0025	10.0025		1.7643	1.7643	12.0995	11.3436	11.3436
H25	5.3043	4.2733	6.7110	2.8318	7.8458	2.1879	9.2269	1.0918	10.3983	5.4785	5.1888	4.7933	4.4593	6.8314	7.0539	3.1459	2.6089	7.7687	7.9651	2.5297	3.0803	9.4810	9.3167	1.7643		1.7636	11.3436	10.5264	10.3776
H26	5.3043	4.2733	6.7110	2.8318	7.8458	2.1879	9.2269	1.0918	10.3983	5.1888	5.4785	4.4593	4.7933	7.0539	6.8314	2.6089	3.1459	7.9651	7.7687	3.0803	2.5297	9.3167	9.4810	1.7643	1.7636		11.3436	10.3776	10.5264
H27	6.0798	7.3441	4.7661	8.6504	3.5225	9.9240	2.1923	11.2189	1.0909	6.2409	6.2409	7.4472	7.4472	4.9227	4.9227	8.7648	8.7648	3.7937	3.7937	10.0025	10.0025	2.5118	2.5118	12.0995	11.3436	11.3436		1.7643	1.7643
H28	5.3043	6.7110	4.2733	7.8458	2.8318	9.2269	2.1879	10.3983	1.0918	5.1888	5.4785	6.8314	7.0539	4.7933	4.4593	7.7687	7.9651	3.1459	2.6089	9.4810	9.3167	2.5297	3.0803	11.3436	10.5264	10.3776	1.7643		1.7636
H29	5.3043	6.7110	4.2733	7.8458	2.8318	9.2269	2.1879	10.3983	1.0918	5.4785	5.1888	7.0539	6.8314	4.4593	4.7933	7.9651	7.7687	2.6089	3.1459	9.3167	9.4810	3.0803	2.5297	11.3436	10.3776	10.5264	1.7643	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.060		C1	C2	H12	109.268
C1	C2	H13	109.268		C1	C3	C5	113.060
C1	C3	H14	109.268		C1	C3	H15	109.268
C2	C1	C3	113.099		C2	C1	H10	109.255
C2	C1	H11	109.255		C2	C4	C6	113.171
C2	C4	H16	109.301		C2	C4	H17	109.301
C3	C1	H10	109.255		C3	C1	H11	109.255
C3	C5	C7	113.171		C3	C5	H18	109.301
C3	C5	H19	109.301		C4	C2	H12	109.260
C4	C2	H13	109.260		C4	C6	C8	112.627
C4	C6	H20	109.300		C4	C6	H21	109.300
C5	C3	H14	109.260		C5	C3	H15	109.260
C5	C7	C9	112.627		C5	C7	H22	109.300
C5	C7	H23	109.300		C6	C4	H16	109.186
C6	C4	H17	109.186		C6	C8	H24	111.347
C6	C8	H25	110.942		C6	C8	H26	110.942
C7	C5	H14	96.585		C7	C5	H15	96.585
C7	C9	H27	111.347		C7	C9	H28	110.942
C7	C9	H29	110.942		C8	C6	H20	109.435
C8	C6	H21	109.435		C9	C7	H22	109.435
C9	C7	H23	109.435		H10	C1	H11	106.509
H12	C2	H13	106.513		H14	C3	H15	106.513
H16	C4	H17	106.477		H18	C5	H19	106.477
H20	C6	H21	106.560		H22	C7	H23	106.560
H24	C8	H25	107.864		H24	C8	H26	107.864
H25	C8	H26	107.728		H27	C9	H28	107.864
H27	C9	H29	107.864		H28	C9	H29	107.728

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.130
2	C	-0.138
3	C	-0.138
4	C	-0.169
5	C	-0.169
6	C	-0.062
7	C	-0.062
8	C	-0.287
9	C	-0.287
10	H	0.059
11	H	0.059
12	H	0.058
13	H	0.058
14	H	0.058
15	H	0.058
16	H	0.059
17	H	0.059
18	H	0.059
19	H	0.059
20	H	0.064
21	H	0.064
22	H	0.064
23	H	0.064
24	H	0.126
25	H	0.086
26	H	0.086
27	H	0.126
28	H	0.086
29	H	0.086

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

	x	y	z	Total
	0.000	0.000	-0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.402 0.000 0.000 y 0.000 -64.680 0.000 z 0.000 0.000 -62.995

Traceless   x y z x 3.436 0.000 0.000 y 0.000 -2.982 0.000 z 0.000 0.000 -0.455

Polar 3z2-r2 -0.909 x2-y2 4.279 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	11.530	0.000	0.000
y	0.000	17.103	0.000
z	0.000	0.000	12.091

<r²> (average value of r²) Ų

<r2>	753.464
(<r2>)1/2	27.449