All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-354.873411
Energy at 298.15K	-354.894713
HF Energy	-354.873411
Nuclear repulsion energy	440.069557

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/6-311G**

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	3007	2995	62.61
2	A1	2947	2936	54.82
3	A1	2938	2927	211.54
4	A1	2929	2918	1.37
5	A1	2920	2908	0.83
6	A1	2918	2907	1.41
7	A1	1484	1478	9.53
8	A1	1474	1468	1.26
9	A1	1461	1455	0.19
10	A1	1454	1448	0.00
11	A1	1451	1445	0.00
12	A1	1377	1372	2.00
13	A1	1355	1350	0.80
14	A1	1332	1327	0.23
15	A1	1259	1254	0.00
16	A1	1113	1109	0.68
17	A1	1026	1022	0.50
18	A1	990	986	0.35
19	A1	983	979	0.14
20	A1	862	859	0.74
21	A1	483	481	0.02
22	A1	282	281	0.01
23	A1	231	231	0.00
24	A1	60	59	0.00
25	A2	3003	2992	0.00
26	A2	2969	2957	0.00
27	A2	2948	2937	0.00
28	A2	2933	2922	0.00
29	A2	1466	1460	0.00
30	A2	1310	1305	0.00
31	A2	1296	1291	0.00
32	A2	1274	1269	0.00
33	A2	1197	1192	0.00
34	A2	1025	1021	0.00
35	A2	890	887	0.00
36	A2	765	762	0.00
37	A2	719	717	0.00
38	A2	234	233	0.00
39	A2	159	158	0.00
40	A2	99	98	0.00
41	A2	68	67	0.00
42	B1	3004	2992	167.28
43	B1	2978	2966	178.12
44	B1	2959	2948	4.00
45	B1	2939	2927	0.04
46	B1	2931	2920	0.03
47	B1	1466	1460	13.47
48	B1	1307	1302	0.18
49	B1	1298	1293	0.76
50	B1	1237	1232	0.03
51	B1	1171	1166	0.03
52	B1	962	958	0.37
53	B1	821	818	0.74
54	B1	731	728	1.21
55	B1	718	715	5.58
56	B1	233	232	0.00
57	B1	153	153	0.00
58	B1	117	116	0.00
59	B1	44	43	0.00
60	B2	3007	2995	40.48
61	B2	2947	2936	56.75
62	B2	2935	2923	0.27
63	B2	2923	2911	0.01
64	B2	2917	2906	0.01
65	B2	1480	1474	0.51
66	B2	1467	1461	1.23
67	B2	1456	1450	0.76
68	B2	1451	1445	0.04
69	B2	1377	1372	0.75
70	B2	1353	1347	0.67
71	B2	1349	1344	1.33
72	B2	1299	1294	1.89
73	B2	1216	1211	2.40
74	B2	1073	1069	4.77
75	B2	1022	1018	0.00
76	B2	1016	1012	0.11
77	B2	950	946	0.13
78	B2	870	867	2.03
79	B2	441	440	0.10
80	B2	385	384	0.07
81	B2	155	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 58422.0 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 58194.2 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/6-311G**

A	B	C
0.30869	0.01126	0.01107

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.294	-0.482
C3	0.000	-1.294	-0.482
C4	0.000	2.588	0.362
C5	0.000	-2.588	0.362
C6	0.000	3.883	-0.480
C7	0.000	-3.883	-0.480
C8	0.000	5.170	0.372
C9	0.000	-5.170	0.372
H10	0.882	0.000	1.026
H11	-0.882	0.000	1.026
H12	0.882	1.294	-1.147
H13	-0.882	1.294	-1.147
H14	-0.882	-1.294	-1.147
H15	0.882	-1.294	-1.147
H16	0.882	2.589	1.027
H17	-0.882	2.589	1.027
H18	-0.882	-2.589	1.027
H19	0.882	-2.589	1.027
H20	-0.881	3.883	-1.144
H21	0.881	3.883	-1.144
H22	0.881	-3.883	-1.144
H23	-0.881	-3.883	-1.144
H24	0.000	6.070	-0.260
H25	-0.888	5.217	1.021
H26	0.888	5.217	1.021
H27	0.000	-6.070	-0.260
H28	0.888	-5.217	1.021
H29	-0.888	-5.217	1.021

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		1.5453	1.5453	2.5879	2.5879	3.9734	3.9734	5.1696	5.1696	1.1042	1.1042	2.1748	2.1748	2.1748	2.1748	2.8144	2.8144	2.8144	2.8144	4.2574	4.2574	4.2574	4.2574	6.1019	5.3331	5.3331	6.1019	5.3331	5.3331
C2	1.5453		2.5885	1.5451	3.9730	2.5889	5.1773	3.9684	6.5200	2.1747	2.1747	1.1042	1.1042	2.8143	2.8143	2.1752	2.1752	4.2582	4.2582	2.8139	2.8139	5.2936	5.2936	4.7811	4.2940	4.2940	7.3678	6.7415	6.7415
C3	1.5453	2.5885		3.9730	1.5451	5.1773	2.5889	6.5200	3.9684	2.1747	2.1747	2.8143	2.8143	1.1042	1.1042	4.2582	4.2582	2.1752	2.1752	5.2936	5.2936	2.8139	2.8139	7.3678	6.7415	6.7415	4.7811	4.2940	4.2940
C4	2.5879	1.5451	3.9730		5.1759	1.5452	6.5257	2.5816	7.7575	2.8136	2.8136	2.1746	2.1746	4.2577	4.2577	1.1044	1.1044	5.2930	5.2930	2.1736	2.1736	6.7025	6.7025	3.5374	2.8522	2.8522	8.6804	7.8830	7.8830
C5	2.5879	3.9730	1.5451	5.1759		6.5257	1.5452	7.7575	2.5816	2.8136	2.8136	4.2577	4.2577	2.1746	2.1746	5.2930	5.2930	1.1044	1.1044	6.7025	6.7025	2.1736	2.1736	8.6804	7.8830	7.8830	3.5374	2.8522	2.8522
C6	3.9734	2.5889	5.1773	1.5452	6.5257		7.7662	1.5432	9.0927	4.2575	4.2575	2.8148	2.8148	5.2942	5.2942	2.1738	2.1738	6.7032	6.7032	1.1034	1.1034	7.8444	7.8444	2.1982	2.1961	2.1961	9.9557	9.2659	9.2659
C7	3.9734	5.1773	2.5889	6.5257	1.5452	7.7662		9.0927	1.5432	4.2575	4.2575	5.2942	5.2942	2.8148	2.8148	6.7032	6.7032	2.1738	2.1738	7.8444	7.8444	1.1034	1.1034	9.9557	9.2659	9.2659	2.1982	2.1961	2.1961
C8	5.1696	3.9684	6.5200	2.5816	7.7575	1.5432	9.0927		10.3391	5.2849	5.2849	4.2545	4.2545	6.6983	6.6983	2.8051	2.8051	7.8355	7.8355	2.1747	2.1747	9.2212	9.2212	1.1001	1.1010	1.1010	11.2575	10.4448	10.4448
C9	5.1696	6.5200	3.9684	7.7575	2.5816	9.0927	1.5432	10.3391		5.2849	5.2849	6.6983	6.6983	4.2545	4.2545	7.8355	7.8355	2.8051	2.8051	9.2212	9.2212	2.1747	2.1747	11.2575	10.4448	10.4448	1.1001	1.1010	1.1010
H10	1.1042	2.1747	2.1747	2.8136	2.8136	4.2575	4.2575	5.2849	5.2849		1.7640	2.5294	3.0837	3.0837	2.5294	2.5886	3.1325	3.1325	2.5886	4.7854	4.4487	4.4487	4.7854	6.2673	5.5092	5.2172	6.2673	5.2172	5.5092
H11	1.1042	2.1747	2.1747	2.8136	2.8136	4.2575	4.2575	5.2849	5.2849	1.7640		3.0837	2.5294	2.5294	3.0837	3.1325	2.5886	2.5886	3.1325	4.4487	4.7854	4.7854	4.4487	6.2673	5.2172	5.5092	6.2673	5.5092	5.2172
H12	2.1748	1.1042	2.8143	2.1746	4.2577	2.8148	5.2942	4.2545	6.6983	2.5294	3.0837		1.7641	3.1328	2.5889	2.5298	3.0841	4.7869	4.4500	3.1325	2.5889	5.1778	5.4699	4.9369	4.8188	4.4819	7.4701	6.8630	7.0876
H13	2.1748	1.1042	2.8143	2.1746	4.2577	2.8148	5.2942	4.2545	6.6983	3.0837	2.5294	1.7641		2.5889	3.1328	3.0841	2.5298	4.4500	4.7869	2.5889	3.1325	5.4699	5.1778	4.9369	4.4819	4.8188	7.4701	7.0876	6.8630
H14	2.1748	2.8143	1.1042	4.2577	2.1746	5.2942	2.8148	6.6983	4.2545	3.0837	2.5294	3.1328	2.5889		1.7641	4.7869	4.4500	2.5298	3.0841	5.1778	5.4699	3.1325	2.5889	7.4701	6.8630	7.0876	4.9369	4.8188	4.4819
H15	2.1748	2.8143	1.1042	4.2577	2.1746	5.2942	2.8148	6.6983	4.2545	2.5294	3.0837	2.5889	3.1328	1.7641		4.4500	4.7869	3.0841	2.5298	5.4699	5.1778	2.5889	3.1325	7.4701	7.0876	6.8630	4.9369	4.4819	4.8188
H16	2.8144	2.1752	4.2582	1.1044	5.2930	2.1738	6.7032	2.8051	7.8355	2.5886	3.1325	2.5298	3.0841	4.7869	4.4500		1.7641	5.4695	5.1772	3.0821	2.5278	6.8264	7.0505	3.8151	3.1690	2.6286	8.7982	7.8057	8.0039
H17	2.8144	2.1752	4.2582	1.1044	5.2930	2.1738	6.7032	2.8051	7.8355	3.1325	2.5886	3.0841	2.5298	4.4500	4.7869	1.7641		5.1772	5.4695	2.5278	3.0821	7.0505	6.8264	3.8151	2.6286	3.1690	8.7982	8.0039	7.8057
H18	2.8144	4.2582	2.1752	5.2930	1.1044	6.7032	2.1738	7.8355	2.8051	3.1325	2.5886	4.7869	4.4500	2.5298	3.0841	5.4695	5.1772		1.7641	6.8264	7.0505	3.0821	2.5278	8.7982	7.8057	8.0039	3.8151	3.1690	2.6286
H19	2.8144	4.2582	2.1752	5.2930	1.1044	6.7032	2.1738	7.8355	2.8051	2.5886	3.1325	4.4500	4.7869	3.0841	2.5298	5.1772	5.4695	1.7641		7.0505	6.8264	2.5278	3.0821	8.7982	8.0039	7.8057	3.8151	2.6286	3.1690
H20	4.2574	2.8139	5.2936	2.1736	6.7025	1.1034	7.8444	2.1747	9.2212	4.7854	4.4487	3.1325	2.5889	5.1778	5.4699	3.0821	2.5278	6.8264	7.0505		1.7628	7.9643	7.7667	2.5182	2.5430	3.0980	10.0316	9.5204	9.3545
H21	4.2574	2.8139	5.2936	2.1736	6.7025	1.1034	7.8444	2.1747	9.2212	4.4487	4.7854	2.5889	3.1325	5.4699	5.1778	2.5278	3.0821	7.0505	6.8264	1.7628		7.7667	7.9643	2.5182	3.0980	2.5430	10.0316	9.3545	9.5204
H22	4.2574	5.2936	2.8139	6.7025	2.1736	7.8444	1.1034	9.2212	2.1747	4.4487	4.7854	5.1778	5.4699	3.1325	2.5889	6.8264	7.0505	3.0821	2.5278	7.9643	7.7667		1.7628	10.0316	9.5204	9.3545	2.5182	2.5430	3.0980
H23	4.2574	5.2936	2.8139	6.7025	2.1736	7.8444	1.1034	9.2212	2.1747	4.7854	4.4487	5.4699	5.1778	2.5889	3.1325	7.0505	6.8264	2.5278	3.0821	7.7667	7.9643	1.7628		10.0316	9.3545	9.5204	2.5182	3.0980	2.5430
H24	6.1019	4.7811	7.3678	3.5374	8.6804	2.1982	9.9557	1.1001	11.2575	6.2673	6.2673	4.9369	4.9369	7.4701	7.4701	3.8151	3.8151	8.7982	8.7982	2.5182	2.5182	10.0316	10.0316		1.7767	1.7767	12.1404	11.3944	11.3944
H25	5.3331	4.2940	6.7415	2.8522	7.8830	2.1961	9.2659	1.1010	10.4448	5.5092	5.2172	4.8188	4.4819	6.8630	7.0876	3.1690	2.6286	7.8057	8.0039	2.5430	3.0980	9.5204	9.3545	1.7767		1.7761	11.3944	10.5844	10.4343
H26	5.3331	4.2940	6.7415	2.8522	7.8830	2.1961	9.2659	1.1010	10.4448	5.2172	5.5092	4.4819	4.8188	7.0876	6.8630	2.6286	3.1690	8.0039	7.8057	3.0980	2.5430	9.3545	9.5204	1.7767	1.7761		11.3944	10.4343	10.5844
H27	6.1019	7.3678	4.7811	8.6804	3.5374	9.9557	2.1982	11.2575	1.1001	6.2673	6.2673	7.4701	7.4701	4.9369	4.9369	8.7982	8.7982	3.8151	3.8151	10.0316	10.0316	2.5182	2.5182	12.1404	11.3944	11.3944		1.7767	1.7767
H28	5.3331	6.7415	4.2940	7.8830	2.8522	9.2659	2.1961	10.4448	1.1010	5.2172	5.5092	6.8630	7.0876	4.8188	4.4819	7.8057	8.0039	3.1690	2.6286	9.5204	9.3545	2.5430	3.0980	11.3944	10.5844	10.4343	1.7767		1.7761
H29	5.3331	6.7415	4.2940	7.8830	2.8522	9.2659	2.1961	10.4448	1.1010	5.5092	5.2172	7.0876	6.8630	4.4819	4.8188	8.0039	7.8057	2.6286	3.1690	9.3545	9.5204	3.0980	2.5430	11.3944	10.4343	10.5844	1.7767	1.7761

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.731		C1	C2	H12	109.201
C1	C2	H13	109.201		C1	C3	C5	113.731
C1	C3	H14	109.201		C1	C3	H15	109.201
C2	C1	C3	113.755		C2	C1	H10	109.193
C2	C1	H11	109.193		C2	C4	C6	113.802
C2	C4	H16	109.239		C2	C4	H17	109.239
C3	C1	H10	109.193		C3	C1	H11	109.193
C3	C5	C7	113.802		C3	C5	H18	109.239
C3	C5	H19	109.239		C4	C2	H12	109.195
C4	C2	H13	109.195		C4	C6	C8	113.423
C4	C6	H20	109.165		C4	C6	H21	109.165
C5	C3	H14	109.195		C5	C3	H15	109.195
C5	C7	C9	113.423		C5	C7	H22	109.165
C5	C7	H23	109.165		C6	C4	H16	109.130
C6	C4	H17	109.130		C6	C8	H24	111.429
C6	C8	H25	111.203		C6	C8	H26	111.203
C7	C5	H14	96.897		C7	C5	H15	96.897
C7	C9	H27	111.429		C7	C9	H28	111.203
C7	C9	H29	111.203		C8	C6	H20	109.391
C8	C6	H21	109.391		C9	C7	H22	109.391
C9	C7	H23	109.391		H10	C1	H11	106.024
H12	C2	H13	106.031		H14	C3	H15	106.031
H16	C4	H17	106.007		H18	C5	H19	106.007
H20	C6	H21	106.040		H22	C7	H23	106.040
H24	C8	H25	107.647		H24	C8	H26	107.647
H25	C8	H26	107.522		H27	C9	H28	107.647
H27	C9	H29	107.647		H28	C9	H29	107.522

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.189
2	C	-0.188
3	C	-0.188
4	C	-0.189
5	C	-0.189
6	C	-0.208
7	C	-0.208
8	C	-0.281
9	C	-0.281
10	H	0.094
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.094
15	H	0.094
16	H	0.094
17	H	0.094
18	H	0.094
19	H	0.094
20	H	0.098
21	H	0.098
22	H	0.098
23	H	0.098
24	H	0.100
25	H	0.097
26	H	0.097
27	H	0.100
28	H	0.097
29	H	0.097

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	-0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -62.006 0.000 0.000 y 0.000 -64.755 0.000 z 0.000 0.000 -63.937

Traceless   x y z x 2.340 0.000 0.000 y 0.000 -1.783 0.000 z 0.000 0.000 -0.557

Polar 3z2-r2 -1.114 x2-y2 2.749 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	13.947	0.000	0.000
y	0.000	21.351	0.000
z	0.000	0.000	14.792

<r²> (average value of r²) Ų

<r2>	962.951
(<r2>)1/2	31.031