All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-355.026628
Energy at 298.15K	-355.048131
HF Energy	-355.026628
Nuclear repulsion energy	443.065715

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 B3LYPultrafine/6-31G*

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	3110	2979	54.18
2	A1	3041	2913	36.24
3	A1	3029	2902	201.57
4	A1	3021	2894	9.29
5	A1	3012	2886	0.79
6	A1	3009	2883	1.58
7	A1	1545	1480	5.15
8	A1	1537	1472	0.71
9	A1	1523	1459	0.14
10	A1	1516	1453	0.00
11	A1	1513	1450	0.00
12	A1	1441	1381	1.66
13	A1	1427	1367	0.42
14	A1	1388	1330	0.09
15	A1	1303	1249	0.00
16	A1	1163	1114	0.68
17	A1	1076	1031	0.45
18	A1	1041	997	0.23
19	A1	1028	985	0.26
20	A1	902	864	0.86
21	A1	497	476	0.03
22	A1	291	279	0.03
23	A1	240	230	0.00
24	A1	62	60	0.00
25	A2	3105	2975	0.00
26	A2	3067	2938	0.00
27	A2	3047	2919	0.00
28	A2	3031	2904	0.00
29	A2	1530	1466	0.00
30	A2	1355	1298	0.00
31	A2	1340	1284	0.00
32	A2	1321	1265	0.00
33	A2	1245	1192	0.00
34	A2	1054	1009	0.00
35	A2	915	877	0.00
36	A2	785	752	0.00
37	A2	739	708	0.00
38	A2	250	239	0.00
39	A2	160	154	0.00
40	A2	98	94	0.00
41	A2	58	56	0.00
42	B1	3105	2975	140.03
43	B1	3075	2946	182.17
44	B1	3057	2929	3.10
45	B1	3037	2910	0.08
46	B1	3030	2903	0.03
47	B1	1530	1466	11.48
48	B1	1351	1295	0.12
49	B1	1344	1287	0.71
50	B1	1284	1230	0.01
51	B1	1220	1169	0.05
52	B1	990	948	0.45
53	B1	843	808	0.85
54	B1	751	720	1.37
55	B1	738	707	5.86
56	B1	250	239	0.00
57	B1	155	149	0.00
58	B1	115	110	0.00
59	B1	40	38	0.00
60	B2	3110	2979	36.48
61	B2	3041	2913	49.86
62	B2	3026	2899	0.02
63	B2	3014	2887	0.03
64	B2	3009	2883	0.01
65	B2	1542	1477	0.50
66	B2	1530	1466	0.73
67	B2	1518	1454	0.66
68	B2	1513	1449	0.10
69	B2	1441	1381	0.42
70	B2	1425	1366	0.21
71	B2	1416	1356	1.93
72	B2	1349	1292	3.05
73	B2	1256	1203	6.15
74	B2	1118	1071	3.59
75	B2	1073	1028	0.01
76	B2	1066	1022	0.00
77	B2	1000	958	0.04
78	B2	907	869	2.09
79	B2	456	437	0.09
80	B2	397	380	0.05
81	B2	160	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60547.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 58004.8 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 B3LYPultrafine/6-31G*

A	B	C
0.31155	0.01144	0.01124

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.284	-0.479
C3	0.000	-1.284	-0.479
C4	0.000	2.568	0.361
C5	0.000	-2.568	0.361
C6	0.000	3.851	-0.478
C7	0.000	-3.851	-0.478
C8	0.000	5.128	0.368
C9	0.000	-5.128	0.368
H10	0.878	0.000	1.024
H11	-0.878	0.000	1.024
H12	0.878	1.284	-1.141
H13	-0.878	1.284	-1.141
H14	-0.878	-1.284	-1.141
H15	0.878	-1.284	-1.141
H16	0.878	2.569	1.024
H17	-0.878	2.569	1.024
H18	-0.878	-2.569	1.024
H19	0.878	-2.569	1.024
H20	-0.878	3.851	-1.140
H21	0.878	3.851	-1.140
H22	0.878	-3.851	-1.140
H23	-0.878	-3.851	-1.140
H24	0.000	6.027	-0.260
H25	-0.885	5.175	1.015
H26	0.885	5.175	1.015
H27	0.000	-6.027	-0.260
H28	0.885	-5.175	1.015
H29	-0.885	-5.175	1.015

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		1.5343	1.5343	2.5675	2.5675	3.9420	3.9420	5.1284	5.1284	1.1002	1.1002	2.1628	2.1628	2.1628	2.1628	2.7943	2.7943	2.7943	2.7943	4.2256	4.2256	4.2256	4.2256	6.0585	5.2904	5.2904	6.0585	5.2904	5.2904
C2	1.5343		2.5675	1.5341	3.9418	2.5677	5.1352	3.9369	6.4679	2.1628	2.1628	1.1003	1.1003	2.7933	2.7933	2.1634	2.1634	4.2273	4.2273	2.7927	2.7927	5.2511	5.2511	4.7478	4.2608	4.2608	7.3135	6.6878	6.6878
C3	1.5343	2.5675		3.9418	1.5341	5.1352	2.5677	6.4679	3.9369	2.1628	2.1628	2.7933	2.7933	1.1003	1.1003	4.2273	4.2273	2.1634	2.1634	5.2511	5.2511	2.7927	2.7927	7.3135	6.6878	6.6878	4.7478	4.2608	4.2608
C4	2.5675	1.5341	3.9418		5.1350	1.5342	6.4737	2.5609	7.6959	2.7934	2.7934	2.1626	2.1626	4.2262	4.2262	1.1004	1.1004	5.2527	5.2527	2.1615	2.1615	6.6499	6.6499	3.5144	2.8299	2.8299	8.6165	7.8201	7.8201
C5	2.5675	3.9418	1.5341	5.1350		6.4737	1.5342	7.6959	2.5609	2.7934	2.7934	4.2262	4.2262	2.1626	2.1626	5.2527	5.2527	1.1004	1.1004	6.6499	6.6499	2.1615	2.1615	8.6165	7.8201	7.8201	3.5144	2.8299	2.8299
C6	3.9420	2.5677	5.1352	1.5342	6.4737		7.7029	1.5322	9.0197	4.2265	4.2265	2.7935	2.7935	5.2518	5.2518	2.1621	2.1621	6.6518	6.6518	1.0994	1.0994	7.7805	7.7805	2.1860	2.1830	2.1830	9.8804	9.1917	9.1917
C7	3.9420	5.1352	2.5677	6.4737	1.5342	7.7029		9.0197	1.5322	4.2265	4.2265	5.2518	5.2518	2.7935	2.7935	6.6518	6.6518	2.1621	2.1621	7.7805	7.7805	1.0994	1.0994	9.8804	9.1917	9.1917	2.1860	2.1830	2.1830
C8	5.1284	3.9369	6.4679	2.5609	7.6959	1.5322	9.0197		10.2569	5.2443	5.2443	4.2227	4.2227	6.6457	6.6457	2.7846	2.7846	7.7747	7.7747	2.1628	2.1628	9.1474	9.1474	1.0961	1.0971	1.0971	11.1726	10.3613	10.3613
C9	5.1284	6.4679	3.9369	7.6959	2.5609	9.0197	1.5322	10.2569		5.2443	5.2443	6.6457	6.6457	4.2227	4.2227	7.7747	7.7747	2.7846	2.7846	9.1474	9.1474	2.1628	2.1628	11.1726	10.3613	10.3613	1.0961	1.0971	1.0971
H10	1.1002	2.1628	2.1628	2.7934	2.7934	4.2265	4.2265	5.2443	5.2443		1.7569	2.5171	3.0696	3.0696	2.5171	2.5686	3.1120	3.1120	2.5686	4.7538	4.4174	4.4174	4.7538	6.2241	5.4669	5.1748	6.2241	5.1748	5.4669
H11	1.1002	2.1628	2.1628	2.7934	2.7934	4.2265	4.2265	5.2443	5.2443	1.7569		3.0696	2.5171	2.5171	3.0696	3.1120	2.5686	2.5686	3.1120	4.4174	4.7538	4.7538	4.4174	6.2241	5.1748	5.4669	6.2241	5.4669	5.1748
H12	2.1628	1.1003	2.7933	2.1626	4.2262	2.7935	5.2518	4.2227	6.6457	2.5171	3.0696		1.7570	3.1111	2.5675	2.5175	3.0700	4.7555	4.4190	3.1106	2.5672	5.1347	5.4268	4.9032	4.7853	4.4487	7.4154	6.8090	7.0336
H13	2.1628	1.1003	2.7933	2.1626	4.2262	2.7935	5.2518	4.2227	6.6457	3.0696	2.5171	1.7570		2.5675	3.1111	3.0700	2.5175	4.4190	4.7555	2.5672	3.1106	5.4268	5.1347	4.9032	4.4487	4.7853	7.4154	7.0336	6.8090
H14	2.1628	2.7933	1.1003	4.2262	2.1626	5.2518	2.7935	6.6457	4.2227	3.0696	2.5171	3.1111	2.5675		1.7570	4.7555	4.4190	2.5175	3.0700	5.1347	5.4268	3.1106	2.5672	7.4154	6.8090	7.0336	4.9032	4.7853	4.4487
H15	2.1628	2.7933	1.1003	4.2262	2.1626	5.2518	2.7935	6.6457	4.2227	2.5171	3.0696	2.5675	3.1111	1.7570		4.4190	4.7555	3.0700	2.5175	5.4268	5.1347	2.5672	3.1106	7.4154	7.0336	6.8090	4.9032	4.4487	4.7853
H16	2.7943	2.1634	4.2273	1.1004	5.2527	2.1621	6.6518	2.7846	7.7747	2.5686	3.1120	2.5175	3.0700	4.7555	4.4190		1.7570	5.4294	5.1373	3.0680	2.5154	6.7745	6.9985	3.7918	3.1465	2.6062	8.7348	7.7434	7.9416
H17	2.7943	2.1634	4.2273	1.1004	5.2527	2.1621	6.6518	2.7846	7.7747	3.1120	2.5686	3.0700	2.5175	4.4190	4.7555	1.7570		5.1373	5.4294	2.5154	3.0680	6.9985	6.7745	3.7918	2.6062	3.1465	8.7348	7.9416	7.7434
H18	2.7943	4.2273	2.1634	5.2527	1.1004	6.6518	2.1621	7.7747	2.7846	3.1120	2.5686	4.7555	4.4190	2.5175	3.0700	5.4294	5.1373		1.7570	6.7745	6.9985	3.0680	2.5154	8.7348	7.7434	7.9416	3.7918	3.1465	2.6062
H19	2.7943	4.2273	2.1634	5.2527	1.1004	6.6518	2.1621	7.7747	2.7846	2.5686	3.1120	4.4190	4.7555	3.0700	2.5175	5.1373	5.4294	1.7570		6.9985	6.7745	2.5154	3.0680	8.7348	7.9416	7.7434	3.7918	2.6062	3.1465
H20	4.2256	2.7927	5.2511	2.1615	6.6499	1.0994	7.7805	2.1628	9.1474	4.7538	4.4174	3.1106	2.5672	5.1347	5.4268	3.0680	2.5154	6.7745	6.9985		1.7561	7.8996	7.7019	2.5057	2.5296	3.0831	9.9554	9.4455	9.2795
H21	4.2256	2.7927	5.2511	2.1615	6.6499	1.0994	7.7805	2.1628	9.1474	4.4174	4.7538	2.5672	3.1106	5.4268	5.1347	2.5154	3.0680	6.9985	6.7745	1.7561		7.7019	7.8996	2.5057	3.0831	2.5296	9.9554	9.2795	9.4455
H22	4.2256	5.2511	2.7927	6.6499	2.1615	7.7805	1.0994	9.1474	2.1628	4.4174	4.7538	5.1347	5.4268	3.1106	2.5672	6.7745	6.9985	3.0680	2.5154	7.8996	7.7019		1.7561	9.9554	9.4455	9.2795	2.5057	2.5296	3.0831
H23	4.2256	5.2511	2.7927	6.6499	2.1615	7.7805	1.0994	9.1474	2.1628	4.7538	4.4174	5.4268	5.1347	2.5672	3.1106	6.9985	6.7745	2.5154	3.0680	7.7019	7.8996	1.7561		9.9554	9.2795	9.4455	2.5057	3.0831	2.5296
H24	6.0585	4.7478	7.3135	3.5144	8.6165	2.1860	9.8804	1.0961	11.1726	6.2241	6.2241	4.9032	4.9032	7.4154	7.4154	3.7918	3.7918	8.7348	8.7348	2.5057	2.5057	9.9554	9.9554		1.7706	1.7706	12.0531	11.3083	11.3083
H25	5.2904	4.2608	6.6878	2.8299	7.8201	2.1830	9.1917	1.0971	10.3613	5.4669	5.1748	4.7853	4.4487	6.8090	7.0336	3.1465	2.6062	7.7434	7.9416	2.5296	3.0831	9.4455	9.2795	1.7706		1.7692	11.3083	10.4997	10.3495
H26	5.2904	4.2608	6.6878	2.8299	7.8201	2.1830	9.1917	1.0971	10.3613	5.1748	5.4669	4.4487	4.7853	7.0336	6.8090	2.6062	3.1465	7.9416	7.7434	3.0831	2.5296	9.2795	9.4455	1.7706	1.7692		11.3083	10.3495	10.4997
H27	6.0585	7.3135	4.7478	8.6165	3.5144	9.8804	2.1860	11.1726	1.0961	6.2241	6.2241	7.4154	7.4154	4.9032	4.9032	8.7348	8.7348	3.7918	3.7918	9.9554	9.9554	2.5057	2.5057	12.0531	11.3083	11.3083		1.7706	1.7706
H28	5.2904	6.6878	4.2608	7.8201	2.8299	9.1917	2.1830	10.3613	1.0971	5.1748	5.4669	6.8090	7.0336	4.7853	4.4487	7.7434	7.9416	3.1465	2.6062	9.4455	9.2795	2.5296	3.0831	11.3083	10.4997	10.3495	1.7706		1.7692
H29	5.2904	6.6878	4.2608	7.8201	2.8299	9.1917	2.1830	10.3613	1.0971	5.4669	5.1748	7.0336	6.8090	4.4487	4.7853	7.9416	7.7434	2.6062	3.1465	9.2795	9.4455	3.0831	2.5296	11.3083	10.3495	10.4997	1.7706	1.7692

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.600		C1	C2	H12	109.252
C1	C2	H13	109.252		C1	C3	C5	113.600
C1	C3	H14	109.252		C1	C3	H15	109.252
C2	C1	C3	113.590		C2	C1	H10	109.253
C2	C1	H11	109.253		C2	C4	C6	113.618
C2	C4	H16	109.301		C2	C4	H17	109.301
C3	C1	H10	109.253		C3	C1	H11	109.253
C3	C5	C7	113.618		C3	C5	H18	109.301
C3	C5	H19	109.301		C4	C2	H12	109.247
C4	C2	H13	109.247		C4	C6	C8	113.265
C4	C6	H20	109.210		C4	C6	H21	109.210
C5	C3	H14	109.247		C5	C3	H15	109.247
C5	C7	C9	113.265		C5	C7	H22	109.210
C5	C7	H23	109.210		C6	C4	H16	109.194
C6	C4	H17	109.194		C6	C8	H24	111.473
C6	C8	H25	111.174		C6	C8	H26	111.174
C7	C5	H14	96.692		C7	C5	H15	96.692
C7	C9	H27	111.473		C7	C9	H28	111.174
C7	C9	H29	111.174		C8	C6	H20	109.446
C8	C6	H21	109.446		C9	C7	H22	109.446
C9	C7	H23	109.446		H10	C1	H11	105.959
H12	C2	H13	105.960		H14	C3	H15	105.960
H16	C4	H17	105.948		H18	C5	H19	105.948
H20	C6	H21	106.007		H22	C7	H23	106.007
H24	C8	H25	107.673		H24	C8	H26	107.673
H25	C8	H26	107.483		H27	C9	H28	107.673
H27	C9	H29	107.673		H28	C9	H29	107.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.253
2	C	-0.252
3	C	-0.252
4	C	-0.245
5	C	-0.245
6	C	-0.246
7	C	-0.246
8	C	-0.441
9	C	-0.441
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.126
17	H	0.126
18	H	0.126
19	H	0.126
20	H	0.129
21	H	0.129
22	H	0.129
23	H	0.129
24	H	0.141
25	H	0.141
26	H	0.141
27	H	0.141
28	H	0.141
29	H	0.141

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	-0.055	0.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.307 0.000 0.000 y 0.000 -62.817 0.000 z 0.000 0.000 -61.929

Traceless   x y z x 2.066 0.000 0.000 y 0.000 -1.699 0.000 z 0.000 0.000 -0.366

Polar 3z2-r2 -0.733 x2-y2 2.510 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	12.591	0.000	0.000
y	0.000	18.352	0.000
z	0.000	0.000	12.926

<r²> (average value of r²) Ų

<r2>	947.438
(<r2>)1/2	30.780