All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-354.689246
Energy at 298.15K	-354.710679
HF Energy	-354.689246
Nuclear repulsion energy	438.476901

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 BLYP/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	3031	3008	65.46
2	A1	2959	2937	35.30
3	A1	2946	2924	244.77
4	A1	2938	2915	2.27
5	A1	2929	2907	0.83
6	A1	2927	2904	1.15
7	A1	1527	1515	5.36
8	A1	1516	1504	1.47
9	A1	1504	1493	0.39
10	A1	1497	1485	0.00
11	A1	1494	1483	0.00
12	A1	1420	1409	1.82
13	A1	1373	1363	0.49
14	A1	1362	1352	0.36
15	A1	1297	1287	0.00
16	A1	1132	1124	1.12
17	A1	1043	1035	0.39
18	A1	1006	998	0.34
19	A1	996	988	0.28
20	A1	875	868	0.92
21	A1	491	488	0.05
22	A1	287	284	0.05
23	A1	235	233	0.01
24	A1	61	61	0.01
25	A2	3028	3005	0.00
26	A2	2988	2965	0.00
27	A2	2964	2941	0.00
28	A2	2948	2926	0.00
29	A2	1507	1495	0.00
30	A2	1328	1318	0.00
31	A2	1313	1303	0.00
32	A2	1298	1288	0.00
33	A2	1227	1218	0.00
34	A2	1047	1039	0.00
35	A2	915	908	0.00
36	A2	788	782	0.00
37	A2	741	735	0.00
38	A2	236	234	0.00
39	A2	161	160	0.00
40	A2	99	98	0.00
41	A2	69	69	0.00
42	B1	3028	3005	176.50
43	B1	2998	2976	190.07
44	B1	2976	2953	5.27
45	B1	2954	2931	0.00
46	B1	2946	2924	0.01
47	B1	1507	1495	12.54
48	B1	1325	1315	0.06
49	B1	1318	1308	0.63
50	B1	1264	1254	0.00
51	B1	1205	1196	0.11
52	B1	986	979	0.65
53	B1	845	839	1.22
54	B1	754	748	1.66
55	B1	739	733	7.73
56	B1	236	234	0.00
57	B1	155	153	0.00
58	B1	119	118	0.00
59	B1	44	44	0.00
60	B2	3031	3008	43.35
61	B2	2959	2936	59.84
62	B2	2943	2921	0.01
63	B2	2931	2909	0.06
64	B2	2926	2904	0.01
65	B2	1522	1511	0.34
66	B2	1509	1498	1.43
67	B2	1499	1488	1.09
68	B2	1494	1483	0.05
69	B2	1420	1409	0.64
70	B2	1376	1365	1.62
71	B2	1365	1354	0.64
72	B2	1335	1325	2.39
73	B2	1253	1243	2.12
74	B2	1097	1089	8.16
75	B2	1039	1031	0.01
76	B2	1032	1024	0.01
77	B2	960	953	0.08
78	B2	885	878	2.18
79	B2	449	445	0.10
80	B2	391	388	0.05
81	B2	158	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59237.0 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 58786.8 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 BLYP/6-31G

A	B	C
0.30554	0.01119	0.01100

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
C2	0.000	1.298	-0.485
C3	0.000	-1.298	-0.485
C4	0.000	2.596	0.366
C5	0.000	-2.596	0.366
C6	0.000	3.895	-0.484
C7	0.000	-3.895	-0.484
C8	0.000	5.186	0.373
C9	0.000	-5.186	0.373
H10	0.887	0.000	1.031
H11	-0.887	0.000	1.031
H12	0.887	1.298	-1.151
H13	-0.887	1.298	-1.151
H14	-0.887	-1.298	-1.151
H15	0.887	-1.298	-1.151
H16	0.887	2.597	1.032
H17	-0.887	2.597	1.032
H18	-0.887	-2.597	1.032
H19	0.887	-2.597	1.032
H20	-0.886	3.894	-1.149
H21	0.886	3.894	-1.149
H22	0.886	-3.894	-1.149
H23	-0.886	-3.894	-1.149
H24	0.000	6.090	-0.260
H25	-0.892	5.230	1.025
H26	0.892	5.230	1.025
H27	0.000	-6.090	-0.260
H28	0.892	-5.230	1.025
H29	-0.892	-5.230	1.025

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		1.5520	1.5520	2.5962	2.5962	3.9868	3.9868	5.1856	5.1856	1.1087	1.1087	2.1842	2.1842	2.1842	2.1842	2.8240	2.8240	2.8240	2.8240	4.2712	4.2712	4.2712	4.2712	6.1221	5.3462	5.3462	6.1221	5.3462	5.3462
C2	1.5520		2.5967	1.5519	3.9864	2.5970	5.1936	3.9809	6.5405	2.1841	2.1841	1.1087	1.1087	2.8236	2.8236	2.1848	2.1848	4.2733	4.2733	2.8221	2.8221	5.3092	5.3092	4.7971	4.3048	4.3048	7.3919	6.7596	6.7596
C3	1.5520	2.5967		3.9864	1.5519	5.1936	2.5970	6.5405	3.9809	2.1841	2.1841	2.8236	2.8236	1.1087	1.1087	4.2733	4.2733	2.1848	2.1848	5.3092	5.3092	2.8221	2.8221	7.3919	6.7596	6.7596	4.7971	4.3048	4.3048
C4	2.5962	1.5519	3.9864		5.1925	1.5521	6.5469	2.5894	7.7818	2.8230	2.8230	2.1841	2.1841	4.2726	4.2726	1.1088	1.1088	5.3104	5.3104	2.1827	2.1827	6.7235	6.7235	3.5494	2.8575	2.8575	8.7088	7.9043	7.9043
C5	2.5962	3.9864	1.5519	5.1925		6.5469	1.5521	7.7818	2.5894	2.8230	2.8230	4.2726	4.2726	2.1841	2.1841	5.3104	5.3104	1.1088	1.1088	6.7235	6.7235	2.1827	2.1827	8.7088	7.9043	7.9043	3.5494	2.8575	2.8575
C6	3.9868	2.5970	5.1936	1.5521	6.5469		7.7906	1.5491	9.1213	4.2725	4.2725	2.8239	2.8239	5.3110	5.3110	2.1836	2.1836	6.7256	6.7256	1.1079	1.1079	7.8679	7.8679	2.2062	2.2026	2.2026	9.9880	9.2919	9.2919
C7	3.9868	5.1936	2.5970	6.5469	1.5521	7.7906		9.1213	1.5491	4.2725	4.2725	5.3110	5.3110	2.8239	2.8239	6.7256	6.7256	2.1836	2.1836	7.8679	7.8679	1.1079	1.1079	9.9880	9.2919	9.2919	2.2062	2.2026	2.2026
C8	5.1856	3.9809	6.5405	2.5894	7.7818	1.5491	9.1213		10.3712	5.3018	5.3018	4.2684	4.2684	6.7196	6.7196	2.8142	2.8142	7.8606	7.8606	2.1842	2.1842	9.2491	9.2491	1.1039	1.1050	1.1050	11.2935	10.4739	10.4739
C9	5.1856	6.5405	3.9809	7.7818	2.5894	9.1213	1.5491	10.3712		5.3018	5.3018	6.7196	6.7196	4.2684	4.2684	7.8606	7.8606	2.8142	2.8142	9.2491	9.2491	2.1842	2.1842	11.2935	10.4739	10.4739	1.1039	1.1050	1.1050
H10	1.1087	2.1841	2.1841	2.8230	2.8230	4.2725	4.2725	5.3018	5.3018		1.7730	2.5391	3.0969	3.0969	2.5391	2.5971	3.1446	3.1446	2.5971	4.8020	4.4630	4.4630	4.8020	6.2882	5.5239	5.2299	6.2882	5.2299	5.5239
H11	1.1087	2.1841	2.1841	2.8230	2.8230	4.2725	4.2725	5.3018	5.3018	1.7730		3.0969	2.5391	2.5391	3.0969	3.1446	2.5971	2.5971	3.1446	4.4630	4.8020	4.8020	4.4630	6.2882	5.2299	5.5239	6.2882	5.5239	5.2299
H12	2.1842	1.1087	2.8236	2.1841	4.2726	2.8239	5.3110	4.2684	6.7196	2.5391	3.0969		1.7731	3.1445	2.5969	2.5397	3.0974	4.8045	4.4653	3.1431	2.5957	5.1927	5.4868	4.9538	4.8323	4.4932	7.4948	6.8813	7.1074
H13	2.1842	1.1087	2.8236	2.1841	4.2726	2.8239	5.3110	4.2684	6.7196	3.0969	2.5391	1.7731		2.5969	3.1445	3.0974	2.5397	4.4653	4.8045	2.5957	3.1431	5.4868	5.1927	4.9538	4.4932	4.8323	7.4948	7.1074	6.8813
H14	2.1842	2.8236	1.1087	4.2726	2.1841	5.3110	2.8239	6.7196	4.2684	3.0969	2.5391	3.1445	2.5969		1.7731	4.8045	4.4653	2.5397	3.0974	5.1927	5.4868	3.1431	2.5957	7.4948	6.8813	7.1074	4.9538	4.8323	4.4932
H15	2.1842	2.8236	1.1087	4.2726	2.1841	5.3110	2.8239	6.7196	4.2684	2.5391	3.0969	2.5969	3.1445	1.7731		4.4653	4.8045	3.0974	2.5397	5.4868	5.1927	2.5957	3.1431	7.4948	7.1074	6.8813	4.9538	4.4932	4.8323
H16	2.8240	2.1848	4.2733	1.1088	5.3104	2.1836	6.7256	2.8142	7.8606	2.5971	3.1446	2.5397	3.0974	4.8045	4.4653		1.7731	5.4884	5.1942	3.0952	2.5374	6.8478	7.0735	3.8281	3.1771	2.6329	8.8273	7.8270	8.0265
H17	2.8240	2.1848	4.2733	1.1088	5.3104	2.1836	6.7256	2.8142	7.8606	3.1446	2.5971	3.0974	2.5397	4.4653	4.8045	1.7731		5.1942	5.4884	2.5374	3.0952	7.0735	6.8478	3.8281	2.6329	3.1771	8.8273	8.0265	7.8270
H18	2.8240	4.2733	2.1848	5.3104	1.1088	6.7256	2.1836	7.8606	2.8142	3.1446	2.5971	4.8045	4.4653	2.5397	3.0974	5.4884	5.1942		1.7731	6.8478	7.0735	3.0952	2.5374	8.8273	7.8270	8.0265	3.8281	3.1771	2.6329
H19	2.8240	4.2733	2.1848	5.3104	1.1088	6.7256	2.1836	7.8606	2.8142	2.5971	3.1446	4.4653	4.8045	3.0974	2.5397	5.1942	5.4884	1.7731		7.0735	6.8478	2.5374	3.0952	8.8273	8.0265	7.8270	3.8281	2.6329	3.1771
H20	4.2712	2.8221	5.3092	2.1827	6.7235	1.1079	7.8679	2.1842	9.2491	4.8020	4.4630	3.1431	2.5957	5.1927	5.4868	3.0952	2.5374	6.8478	7.0735		1.7717	7.9873	7.7884	2.5295	2.5514	3.1095	10.0629	9.5464	9.3795
H21	4.2712	2.8221	5.3092	2.1827	6.7235	1.1079	7.8679	2.1842	9.2491	4.4630	4.8020	2.5957	3.1431	5.4868	5.1927	2.5374	3.0952	7.0735	6.8478	1.7717		7.7884	7.9873	2.5295	3.1095	2.5514	10.0629	9.3795	9.5464
H22	4.2712	5.3092	2.8221	6.7235	2.1827	7.8679	1.1079	9.2491	2.1842	4.4630	4.8020	5.1927	5.4868	3.1431	2.5957	6.8478	7.0735	3.0952	2.5374	7.9873	7.7884		1.7717	10.0629	9.5464	9.3795	2.5295	2.5514	3.1095
H23	4.2712	5.3092	2.8221	6.7235	2.1827	7.8679	1.1079	9.2491	2.1842	4.8020	4.4630	5.4868	5.1927	2.5957	3.1431	7.0735	6.8478	2.5374	3.0952	7.7884	7.9873	1.7717		10.0629	9.3795	9.5464	2.5295	3.1095	2.5514
H24	6.1221	4.7971	7.3919	3.5494	8.7088	2.2062	9.9880	1.1039	11.2935	6.2882	6.2882	4.9538	4.9538	7.4948	7.4948	3.8281	3.8281	8.8273	8.8273	2.5295	2.5295	10.0629	10.0629		1.7843	1.7843	12.1802	11.4275	11.4275
H25	5.3462	4.3048	6.7596	2.8575	7.9043	2.2026	9.2919	1.1050	10.4739	5.5239	5.2299	4.8323	4.4932	6.8813	7.1074	3.1771	2.6329	7.8270	8.0265	2.5514	3.1095	9.5464	9.3795	1.7843		1.7833	11.4275	10.6108	10.4599
H26	5.3462	4.3048	6.7596	2.8575	7.9043	2.2026	9.2919	1.1050	10.4739	5.2299	5.5239	4.4932	4.8323	7.1074	6.8813	2.6329	3.1771	8.0265	7.8270	3.1095	2.5514	9.3795	9.5464	1.7843	1.7833		11.4275	10.4599	10.6108
H27	6.1221	7.3919	4.7971	8.7088	3.5494	9.9880	2.2062	11.2935	1.1039	6.2882	6.2882	7.4948	7.4948	4.9538	4.9538	8.8273	8.8273	3.8281	3.8281	10.0629	10.0629	2.5295	2.5295	12.1802	11.4275	11.4275		1.7843	1.7843
H28	5.3462	6.7596	4.3048	7.9043	2.8575	9.2919	2.2026	10.4739	1.1050	5.2299	5.5239	6.8813	7.1074	4.8323	4.4932	7.8270	8.0265	3.1771	2.6329	9.5464	9.3795	2.5514	3.1095	11.4275	10.6108	10.4599	1.7843		1.7833
H29	5.3462	6.7596	4.3048	7.9043	2.8575	9.2919	2.2026	10.4739	1.1050	5.5239	5.2299	7.1074	6.8813	4.4932	4.8323	8.0265	7.8270	2.6329	3.1771	9.3795	9.5464	3.1095	2.5514	11.4275	10.4599	10.6108	1.7843	1.7833

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.533		C1	C2	H12	109.216
C1	C2	H13	109.216		C1	C3	C5	113.533
C1	C3	H14	109.216		C1	C3	H15	109.216
C2	C1	C3	113.555		C2	C1	H10	109.210
C2	C1	H11	109.210		C2	C4	C6	113.575
C2	C4	H16	109.263		C2	C4	H17	109.263
C3	C1	H10	109.210		C3	C1	H11	109.210
C3	C5	C7	113.575		C3	C5	H18	109.263
C3	C5	H19	109.263		C4	C2	H12	109.214
C4	C2	H13	109.214		C4	C6	C8	113.223
C4	C6	H20	109.138		C4	C6	H21	109.138
C5	C3	H14	109.214		C5	C3	H15	109.214
C5	C7	C9	113.223		C5	C7	H22	109.138
C5	C7	H23	109.138		C6	C4	H16	109.152
C6	C4	H17	109.152		C6	C8	H24	111.423
C6	C8	H25	111.070		C6	C8	H26	111.070
C7	C5	H14	96.736		C7	C5	H15	96.736
C7	C9	H27	111.423		C7	C9	H28	111.070
C7	C9	H29	111.070		C8	C6	H20	109.462
C8	C6	H21	109.462		C9	C7	H22	109.462
C9	C7	H23	109.462		H10	C1	H11	106.182
H12	C2	H13	106.186		H14	C3	H15	106.186
H16	C4	H17	106.171		H18	C5	H19	106.171
H20	C6	H21	106.175		H22	C7	H23	106.175
H24	C8	H25	107.758		H24	C8	H26	107.758
H25	C8	H26	107.588		H27	C9	H28	107.758
H27	C9	H29	107.758		H28	C9	H29	107.588

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.205
2	C	-0.204
3	C	-0.204
4	C	-0.197
5	C	-0.197
6	C	-0.199
7	C	-0.199
8	C	-0.366
9	C	-0.366
10	H	0.102
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.102
16	H	0.102
17	H	0.102
18	H	0.102
19	H	0.102
20	H	0.106
21	H	0.106
22	H	0.106
23	H	0.106
24	H	0.114
25	H	0.117
26	H	0.117
27	H	0.114
28	H	0.117
29	H	0.117

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	-0.040	0.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.070 0.000 0.000 y 0.000 -62.751 0.000 z 0.000 0.000 -62.329

Traceless   x y z x 1.470 0.000 0.000 y 0.000 -1.052 0.000 z 0.000 0.000 -0.419

Polar 3z2-r2 -0.837 x2-y2 1.681 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	12.863	0.000	0.000
y	0.000	18.845	0.000
z	0.000	0.000	13.165

<r²> (average value of r²) Ų

<r2>	967.794
(<r2>)1/2	31.109