All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-352.559603
Energy at 298.15K	-352.581744
HF Energy	-352.559603
Nuclear repulsion energy	445.331250

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/6-311G**

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	3215	2921	89.42
2	A1	3155	2866	1.32
3	A1	3152	2864	300.22
4	A1	3144	2856	2.13
5	A1	3141	2853	0.44
6	A1	3133	2846	1.88
7	A1	1632	1483	10.23
8	A1	1623	1475	1.08
9	A1	1611	1464	0.44
10	A1	1609	1462	0.06
11	A1	1605	1458	0.12
12	A1	1545	1404	0.80
13	A1	1535	1395	1.89
14	A1	1488	1352	0.01
15	A1	1394	1266	0.00
16	A1	1242	1129	0.53
17	A1	1137	1033	0.38
18	A1	1096	996	0.34
19	A1	1093	993	0.04
20	A1	952	865	0.49
21	A1	531	482	0.00
22	A1	312	283	0.00
23	A1	254	231	0.00
24	A1	67	61	0.00
25	A2	3215	2921	0.00
26	A2	3187	2895	0.00
27	A2	3164	2874	0.00
28	A2	3150	2862	0.00
29	A2	1615	1467	0.00
30	A2	1449	1316	0.00
31	A2	1432	1301	0.00
32	A2	1410	1281	0.00
33	A2	1330	1208	0.00
34	A2	1118	1016	0.00
35	A2	974	885	0.00
36	A2	833	757	0.00
37	A2	780	709	0.00
38	A2	265	240	0.00
39	A2	166	151	0.00
40	A2	106	97	0.00
41	A2	58	53	0.00
42	B1	3216	2921	314.92
43	B1	3199	2906	127.15
44	B1	3175	2885	3.31
45	B1	3155	2866	0.02
46	B1	3150	2862	0.03
47	B1	1615	1467	12.48
48	B1	1446	1313	0.14
49	B1	1435	1304	0.88
50	B1	1371	1246	0.07
51	B1	1305	1186	0.01
52	B1	1052	955	0.21
53	B1	897	815	0.42
54	B1	794	722	0.76
55	B1	778	707	3.59
56	B1	264	240	0.01
57	B1	165	150	0.00
58	B1	117	106	0.00
59	B1	44	40	0.00
60	B2	3215	2921	51.76
61	B2	3154	2866	50.85
62	B2	3149	2861	9.54
63	B2	3137	2850	2.16
64	B2	3134	2847	0.09
65	B2	1628	1479	0.37
66	B2	1617	1469	0.54
67	B2	1607	1460	0.83
68	B2	1605	1458	0.02
69	B2	1550	1408	0.10
70	B2	1539	1398	2.01
71	B2	1521	1381	0.35
72	B2	1444	1312	1.88
73	B2	1341	1218	3.61
74	B2	1191	1082	1.48
75	B2	1134	1030	0.00
76	B2	1124	1021	0.08
77	B2	1054	957	0.11
78	B2	961	873	1.56
79	B2	486	442	0.08
80	B2	423	384	0.06
81	B2	172	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 63638.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 57815.4 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/6-311G**

A	B	C
0.31525	0.01154	0.01134

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.278	-0.478
C3	0.000	-1.278	-0.478
C4	0.000	2.556	0.361
C5	0.000	-2.556	0.361
C6	0.000	3.835	-0.477
C7	0.000	-3.835	-0.477
C8	0.000	5.108	0.368
C9	0.000	-5.108	0.368
H10	0.872	0.000	1.015
H11	-0.872	0.000	1.015
H12	0.872	1.278	-1.132
H13	-0.872	1.278	-1.132
H14	-0.872	-1.278	-1.132
H15	0.872	-1.278	-1.132
H16	0.872	2.557	1.015
H17	-0.872	2.557	1.015
H18	-0.872	-2.557	1.015
H19	0.872	-2.557	1.015
H20	-0.871	3.836	-1.130
H21	0.871	3.836	-1.130
H22	0.871	-3.836	-1.130
H23	-0.871	-3.836	-1.130
H24	0.000	5.996	-0.258
H25	-0.878	5.153	1.008
H26	0.878	5.153	1.008
H27	0.000	-5.996	-0.258
H28	0.878	-5.153	1.008
H29	-0.878	-5.153	1.008

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		1.5290	1.5290	2.5562	2.5562	3.9254	3.9254	5.1077	5.1077	1.0895	1.0895	2.1499	2.1499	2.1499	2.1499	2.7796	2.7796	2.7796	2.7796	4.2069	4.2069	4.2069	4.2069	6.0276	5.2671	5.2671	6.0276	5.2671	5.2671
C2	1.5290		2.5563	1.5289	3.9251	2.5567	5.1130	3.9219	6.4416	2.1498	2.1498	1.0895	1.0895	2.7789	2.7789	2.1504	2.1504	4.2069	4.2069	2.7798	2.7798	5.2287	5.2287	4.7228	4.2418	4.2418	7.2773	6.6587	6.6587
C3	1.5290	2.5563		3.9251	1.5289	5.1130	2.5567	6.4416	3.9219	2.1498	2.1498	2.7789	2.7789	1.0895	1.0895	4.2069	4.2069	2.1504	2.1504	5.2287	5.2287	2.7798	2.7798	7.2773	6.6587	6.6587	4.7228	4.2418	4.2418
C4	2.5562	1.5289	3.9251		5.1124	1.5288	6.4458	2.5515	7.6639	2.7787	2.7787	2.1496	2.1496	4.2061	4.2061	1.0896	1.0896	5.2282	5.2282	2.1495	2.1495	6.6215	6.6215	3.4948	2.8165	2.8165	8.5744	7.7860	7.7860
C5	2.5562	3.9251	1.5289	5.1124		6.4458	1.5288	7.6639	2.5515	2.7787	2.7787	4.2061	4.2061	2.1496	2.1496	5.2282	5.2282	1.0896	1.0896	6.6215	6.6215	2.1495	2.1495	8.5744	7.7860	7.7860	3.4948	2.8165	2.8165
C6	3.9254	2.5567	5.1130	1.5288	6.4458		7.6697	1.5278	8.9824	4.2061	4.2061	2.7793	2.7793	5.2280	5.2280	2.1489	2.1489	6.6215	6.6215	1.0887	1.0887	7.7478	7.7478	2.1721	2.1709	2.1709	9.8331	9.1519	9.1519
C7	3.9254	5.1130	2.5567	6.4458	1.5288	7.6697		8.9824	1.5278	4.2061	4.2061	5.2280	5.2280	2.7793	2.7793	6.6215	6.6215	2.1489	2.1489	7.7478	7.7478	1.0887	1.0887	9.8331	9.1519	9.1519	2.1721	2.1709	2.1709
C8	5.1077	3.9219	6.4416	2.5515	7.6639	1.5278	8.9824		10.2153	5.2217	5.2217	4.2039	4.2039	6.6173	6.6173	2.7718	2.7718	7.7413	7.7413	2.1493	2.1493	9.1101	9.1101	1.0863	1.0871	1.0871	11.1211	10.3180	10.3180
C9	5.1077	6.4416	3.9219	7.6639	2.5515	8.9824	1.5278	10.2153		5.2217	5.2217	6.6173	6.6173	4.2039	4.2039	7.7413	7.7413	2.7718	2.7718	9.1101	9.1101	2.1493	2.1493	11.1211	10.3180	10.3180	1.0863	1.0871	1.0871
H10	1.0895	2.1498	2.1498	2.7787	2.7787	4.2061	4.2061	5.2217	5.2217		1.7432	2.4982	3.0463	3.0463	2.4982	2.5572	3.0949	3.0949	2.5572	4.7279	4.3949	4.3949	4.7279	6.1910	5.4419	5.1531	6.1910	5.1531	5.4419
H11	1.0895	2.1498	2.1498	2.7787	2.7787	4.2061	4.2061	5.2217	5.2217	1.7432		3.0463	2.4982	2.4982	3.0463	3.0949	2.5572	2.5572	3.0949	4.3949	4.7279	4.7279	4.3949	6.1910	5.1531	5.4419	6.1910	5.4419	5.1531
H12	2.1499	1.0895	2.7789	2.1496	4.2061	2.7793	5.2280	4.2039	6.6173	2.4982	3.0463		1.7433	3.0943	2.5565	2.4986	3.0467	4.7283	4.3952	3.0952	2.5579	5.1144	5.4032	4.8764	4.7594	4.4262	7.3781	6.7778	7.0000
H13	2.1499	1.0895	2.7789	2.1496	4.2061	2.7793	5.2280	4.2039	6.6173	3.0463	2.4982	1.7433		2.5565	3.0943	3.0467	2.4986	4.3952	4.7283	2.5579	3.0952	5.4032	5.1144	4.8764	4.4262	4.7594	7.3781	7.0000	6.7778
H14	2.1499	2.7789	1.0895	4.2061	2.1496	5.2280	2.7793	6.6173	4.2039	3.0463	2.4982	3.0943	2.5565		1.7433	4.7283	4.3952	2.4986	3.0467	5.1144	5.4032	3.0952	2.5579	7.3781	6.7778	7.0000	4.8764	4.7594	4.4262
H15	2.1499	2.7789	1.0895	4.2061	2.1496	5.2280	2.7793	6.6173	4.2039	2.4982	3.0463	2.5565	3.0943	1.7433		4.3952	4.7283	3.0467	2.4986	5.4032	5.1144	2.5579	3.0952	7.3781	7.0000	6.7778	4.8764	4.4262	4.7594
H16	2.7796	2.1504	4.2069	1.0896	5.2282	2.1489	6.6215	2.7718	7.7413	2.5572	3.0949	2.4986	3.0467	4.7283	4.3952		1.7434	5.4034	5.1144	3.0452	2.4971	6.7435	6.9651	3.7686	3.1303	2.5959	8.6910	7.7103	7.9062
H17	2.7796	2.1504	4.2069	1.0896	5.2282	2.1489	6.6215	2.7718	7.7413	3.0949	2.5572	3.0467	2.4986	4.3952	4.7283	1.7434		5.1144	5.4034	2.4971	3.0452	6.9651	6.7435	3.7686	2.5959	3.1303	8.6910	7.9062	7.7103
H18	2.7796	4.2069	2.1504	5.2282	1.0896	6.6215	2.1489	7.7413	2.7718	3.0949	2.5572	4.7283	4.3952	2.4986	3.0467	5.4034	5.1144		1.7434	6.7435	6.9651	3.0452	2.4971	8.6910	7.7103	7.9062	3.7686	3.1303	2.5959
H19	2.7796	4.2069	2.1504	5.2282	1.0896	6.6215	2.1489	7.7413	2.7718	2.5572	3.0949	4.3952	4.7283	3.0467	2.4986	5.1144	5.4034	1.7434		6.9651	6.7435	2.4971	3.0452	8.6910	7.9062	7.7103	3.7686	2.5959	3.1303
H20	4.2069	2.7798	5.2287	2.1495	6.6215	1.0887	7.7478	2.1493	9.1101	4.7279	4.3949	3.0952	2.5579	5.1144	5.4032	3.0452	2.4971	6.7435	6.9651		1.7424	7.8676	7.6723	2.4869	2.5108	3.0599	9.9090	9.4039	9.2399
H21	4.2069	2.7798	5.2287	2.1495	6.6215	1.0887	7.7478	2.1493	9.1101	4.3949	4.7279	2.5579	3.0952	5.4032	5.1144	2.4971	3.0452	6.9651	6.7435	1.7424		7.6723	7.8676	2.4869	3.0599	2.5108	9.9090	9.2399	9.4039
H22	4.2069	5.2287	2.7798	6.6215	2.1495	7.7478	1.0887	9.1101	2.1493	4.3949	4.7279	5.1144	5.4032	3.0952	2.5579	6.7435	6.9651	3.0452	2.4971	7.8676	7.6723		1.7424	9.9090	9.4039	9.2399	2.4869	2.5108	3.0599
H23	4.2069	5.2287	2.7798	6.6215	2.1495	7.7478	1.0887	9.1101	2.1493	4.7279	4.3949	5.4032	5.1144	2.5579	3.0952	6.9651	6.7435	2.4971	3.0452	7.6723	7.8676	1.7424		9.9090	9.2399	9.4039	2.4869	3.0599	2.5108
H24	6.0276	4.7228	7.2773	3.4948	8.5744	2.1721	9.8331	1.0863	11.1211	6.1910	6.1910	4.8764	4.8764	7.3781	7.3781	3.7686	3.7686	8.6910	8.6910	2.4869	2.4869	9.9090	9.9090		1.7554	1.7554	11.9917	11.2547	11.2547
H25	5.2671	4.2418	6.6587	2.8165	7.7860	2.1709	9.1519	1.0871	10.3180	5.4419	5.1531	4.7594	4.4262	6.7778	7.0000	3.1303	2.5959	7.7103	7.9062	2.5108	3.0599	9.4039	9.2399	1.7554		1.7555	11.2547	10.4545	10.3061
H26	5.2671	4.2418	6.6587	2.8165	7.7860	2.1709	9.1519	1.0871	10.3180	5.1531	5.4419	4.4262	4.7594	7.0000	6.7778	2.5959	3.1303	7.9062	7.7103	3.0599	2.5108	9.2399	9.4039	1.7554	1.7555		11.2547	10.3061	10.4545
H27	6.0276	7.2773	4.7228	8.5744	3.4948	9.8331	2.1721	11.1211	1.0863	6.1910	6.1910	7.3781	7.3781	4.8764	4.8764	8.6910	8.6910	3.7686	3.7686	9.9090	9.9090	2.4869	2.4869	11.9917	11.2547	11.2547		1.7554	1.7554
H28	5.2671	6.6587	4.2418	7.7860	2.8165	9.1519	2.1709	10.3180	1.0871	5.1531	5.4419	6.7778	7.0000	4.7594	4.4262	7.7103	7.9062	3.1303	2.5959	9.4039	9.2399	2.5108	3.0599	11.2547	10.4545	10.3061	1.7554		1.7555
H29	5.2671	6.6587	4.2418	7.7860	2.8165	9.1519	2.1709	10.3180	1.0871	5.4419	5.1531	7.0000	6.7778	4.4262	4.7594	7.9062	7.7103	2.5959	3.1303	9.2399	9.4039	3.0599	2.5108	11.2547	10.3061	10.4545	1.7554	1.7555

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.430		C1	C2	H12	109.229
C1	C2	H13	109.229		C1	C3	C5	113.430
C1	C3	H14	109.229		C1	C3	H15	109.229
C2	C1	C3	113.429		C2	C1	H10	109.224
C2	C1	H11	109.224		C2	C4	C6	113.472
C2	C4	H16	109.272		C2	C4	H17	109.272
C3	C1	H10	109.224		C3	C1	H11	109.224
C3	C5	C7	113.472		C3	C5	H18	109.272
C3	C5	H19	109.272		C4	C2	H12	109.217
C4	C2	H13	109.217		C4	C6	C8	113.176
C4	C6	H20	109.252		C4	C6	H21	109.252
C5	C3	H14	109.217		C5	C3	H15	109.217
C5	C7	C9	113.176		C5	C7	H22	109.252
C5	C7	H23	109.252		C6	C4	H16	109.156
C6	C4	H17	109.156		C6	C8	H24	111.266
C6	C8	H25	111.119		C6	C8	H26	111.119
C7	C5	H14	96.693		C7	C5	H15	96.693
C7	C9	H27	111.266		C7	C9	H28	111.119
C7	C9	H29	111.119		C8	C6	H20	109.312
C8	C6	H21	109.312		C9	C7	H22	109.312
C9	C7	H23	109.312		H10	C1	H11	106.267
H12	C2	H13	106.271		H14	C3	H15	106.271
H16	C4	H17	106.259		H18	C5	H19	106.259
H20	C6	H21	106.306		H22	C7	H23	106.306
H24	C8	H25	107.741		H24	C8	H26	107.741
H25	C8	H26	107.686		H27	C9	H28	107.741
H27	C9	H29	107.741		H28	C9	H29	107.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.174
2	C	-0.175
3	C	-0.175
4	C	-0.177
5	C	-0.177
6	C	-0.195
7	C	-0.195
8	C	-0.232
9	C	-0.232
10	H	0.088
11	H	0.088
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.086
17	H	0.086
18	H	0.086
19	H	0.086
20	H	0.086
21	H	0.086
22	H	0.086
23	H	0.086
24	H	0.090
25	H	0.084
26	H	0.084
27	H	0.090
28	H	0.084
29	H	0.084

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	-0.076	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.136 0.000 0.000 y 0.000 -64.399 0.000 z 0.000 0.000 -63.311

Traceless   x y z x 2.719 0.000 0.000 y 0.000 -2.175 0.000 z 0.000 0.000 -0.544

Polar 3z2-r2 -1.087 x2-y2 3.263 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	12.895	0.000	0.000
y	0.000	18.427	0.000
z	0.000	0.000	13.510

<r²> (average value of r²) Ų

<r2>	940.297
(<r2>)1/2	30.664