All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-354.822482
Energy at 298.15K	-354.843985
HF Energy	-354.822482
Nuclear repulsion energy	445.875583

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 B1B95/6-31+G**

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	3144	3008	46.06
2	A1	3061	2928	33.43
3	A1	3055	2922	190.61
4	A1	3048	2916	40.91
5	A1	3039	2907	3.07
6	A1	3038	2906	0.34
7	A1	1516	1450	15.85
8	A1	1508	1443	0.68
9	A1	1497	1432	0.11
10	A1	1492	1427	0.00
11	A1	1488	1423	0.01
12	A1	1416	1354	4.29
13	A1	1413	1351	0.04
14	A1	1364	1305	0.03
15	A1	1277	1222	0.00
16	A1	1164	1113	0.61
17	A1	1095	1047	0.75
18	A1	1061	1015	0.45
19	A1	1034	989	0.19
20	A1	907	868	1.14
21	A1	490	469	0.02
22	A1	284	271	0.00
23	A1	241	231	0.00
24	A1	60	57	0.00
25	A2	3138	3002	0.00
26	A2	3102	2967	0.00
27	A2	3085	2951	0.00
28	A2	3068	2934	0.00
29	A2	1502	1437	0.00
30	A2	1338	1280	0.00
31	A2	1323	1265	0.00
32	A2	1303	1246	0.00
33	A2	1226	1173	0.00
34	A2	1041	996	0.00
35	A2	904	865	0.00
36	A2	775	742	0.00
37	A2	731	699	0.00
38	A2	242	231	0.00
39	A2	161	154	0.00
40	A2	100	96	0.00
41	A2	66	63	0.00
42	B1	3138	3002	117.62
43	B1	3108	2973	177.11
44	B1	3094	2960	1.32
45	B1	3075	2942	0.24
46	B1	3064	2931	0.05
47	B1	1502	1437	18.44
48	B1	1334	1276	0.25
49	B1	1327	1269	1.10
50	B1	1266	1211	0.06
51	B1	1202	1150	0.03
52	B1	978	936	0.44
53	B1	833	797	0.87
54	B1	742	710	1.40
55	B1	730	699	5.57
56	B1	242	231	0.00
57	B1	157	150	0.00
58	B1	118	113	0.00
59	B1	44	42	0.00
60	B2	3144	3008	34.43
61	B2	3061	2928	56.56
62	B2	3054	2921	0.00
63	B2	3042	2910	0.01
64	B2	3037	2905	0.01
65	B2	1513	1447	1.28
66	B2	1502	1437	1.58
67	B2	1492	1427	0.79
68	B2	1487	1423	0.00
69	B2	1417	1356	1.85
70	B2	1414	1353	2.47
71	B2	1396	1335	0.42
72	B2	1322	1264	1.09
73	B2	1234	1180	0.82
74	B2	1113	1065	5.17
75	B2	1093	1045	0.08
76	B2	1084	1037	0.03
77	B2	1021	977	0.10
78	B2	908	868	3.08
79	B2	453	433	0.10
80	B2	390	373	0.03
81	B2	154	148	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60538.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 57910.8 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 B1B95/6-31+G**

A	B	C
0.31398	0.01161	0.01141

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.274	-0.477
C3	0.000	-1.274	-0.477
C4	0.000	2.548	0.358
C5	0.000	-2.548	0.358
C6	0.000	3.824	-0.476
C7	0.000	-3.824	-0.476
C8	0.000	5.090	0.369
C9	0.000	-5.090	0.369
H10	0.876	0.000	1.018
H11	-0.876	0.000	1.018
H12	0.876	1.275	-1.138
H13	-0.876	1.275	-1.138
H14	-0.876	-1.275	-1.138
H15	0.876	-1.275	-1.138
H16	0.876	2.549	1.018
H17	-0.876	2.549	1.018
H18	-0.876	-2.549	1.018
H19	0.876	-2.549	1.018
H20	-0.875	3.822	-1.135
H21	0.875	3.822	-1.135
H22	0.875	-3.822	-1.135
H23	-0.875	-3.822	-1.135
H24	0.000	5.988	-0.252
H25	-0.882	5.133	1.014
H26	0.882	5.133	1.014
H27	0.000	-5.988	-0.252
H28	0.882	-5.133	1.014
H29	-0.882	-5.133	1.014

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		1.5234	1.5234	2.5484	2.5484	3.9134	3.9134	5.0900	5.0900	1.0970	1.0970	2.1511	2.1511	2.1511	2.1511	2.7751	2.7751	2.7751	2.7751	4.1956	4.1956	4.1956	4.1956	6.0194	5.2490	5.2490	6.0194	5.2490	5.2490
C2	1.5234		2.5488	1.5233	3.9129	2.5493	5.0981	3.9083	6.4204	2.1510	2.1510	1.0970	1.0970	2.7750	2.7750	2.1515	2.1515	4.1978	4.1978	2.7731	2.7731	5.2128	5.2128	4.7195	4.2295	4.2295	7.2663	6.6371	6.6371
C3	1.5234	2.5488		3.9129	1.5233	5.0981	2.5493	6.4204	3.9083	2.1510	2.1510	2.7750	2.7750	1.0970	1.0970	4.1978	4.1978	2.1515	2.1515	5.2128	5.2128	2.7731	2.7731	7.2663	6.6371	6.6371	4.7195	4.2295	4.2295
C4	2.5484	1.5233	3.9129		5.0967	1.5237	6.4264	2.5416	7.6383	2.7743	2.7743	2.1510	2.1510	4.1974	4.1974	1.0971	1.0971	5.2140	5.2140	2.1490	2.1490	6.6014	6.6014	3.4938	2.8083	2.8083	8.5586	7.7592	7.7592
C5	2.5484	3.9129	1.5233	5.0967		6.4264	1.5237	7.6383	2.5416	2.7743	2.7743	4.1974	4.1974	2.1510	2.1510	5.2140	5.2140	1.0971	1.0971	6.6014	6.6014	2.1490	2.1490	8.5586	7.7592	7.7592	3.4938	2.8083	2.8083
C6	3.9134	2.5493	5.0981	1.5237	6.4264		7.6474	1.5223	8.9536	4.1975	4.1975	2.7755	2.7755	5.2151	5.2151	2.1507	2.1507	6.6038	6.6038	1.0960	1.0960	7.7239	7.7239	2.1763	2.1706	2.1706	9.8147	9.1221	9.1221
C7	3.9134	5.0981	2.5493	6.4264	1.5237	7.6474		8.9536	1.5223	4.1975	4.1975	5.2151	5.2151	2.7755	2.7755	6.6038	6.6038	2.1507	2.1507	7.7239	7.7239	1.0960	1.0960	9.8147	9.1221	9.1221	2.1763	2.1706	2.1706
C8	5.0900	3.9083	6.4204	2.5416	7.6383	1.5223	8.9536		10.1800	5.2054	5.2054	4.1946	4.1946	6.5988	6.5988	2.7652	2.7652	7.7163	7.7163	2.1533	2.1533	9.0804	9.0804	1.0923	1.0935	1.0935	11.0958	10.2808	10.2808
C9	5.0900	6.4204	3.9083	7.6383	2.5416	8.9536	1.5223	10.1800		5.2054	5.2054	6.5988	6.5988	4.1946	4.1946	7.7163	7.7163	2.7652	2.7652	9.0804	9.0804	2.1533	2.1533	11.0958	10.2808	10.2808	1.0923	1.0935	1.0935
H10	1.0970	2.1510	2.1510	2.7743	2.7743	4.1975	4.1975	5.2054	5.2054		1.7519	2.5041	3.0561	3.0561	2.5041	2.5489	3.0929	3.0929	2.5489	4.7235	4.3868	4.3868	4.7235	6.1840	5.4252	5.1326	6.1840	5.1326	5.4252
H11	1.0970	2.1510	2.1510	2.7743	2.7743	4.1975	4.1975	5.2054	5.2054	1.7519		3.0561	2.5041	2.5041	3.0561	3.0929	2.5489	2.5489	3.0929	4.3868	4.7235	4.7235	4.3868	6.1840	5.1326	5.4252	6.1840	5.4252	5.1326
H12	2.1511	1.0970	2.7750	2.1510	4.1974	2.7755	5.2151	4.1946	6.5988	2.5041	3.0561		1.7521	3.0931	2.5490	2.5045	3.0565	4.7262	4.3894	3.0915	2.5476	5.0966	5.3892	4.8757	4.7545	4.4177	7.3690	6.7589	6.9837
H13	2.1511	1.0970	2.7750	2.1510	4.1974	2.7755	5.2151	4.1946	6.5988	3.0561	2.5041	1.7521		2.5490	3.0931	3.0565	2.5045	4.3894	4.7262	2.5476	3.0915	5.3892	5.0966	4.8757	4.4177	4.7545	7.3690	6.9837	6.7589
H14	2.1511	2.7750	1.0970	4.1974	2.1510	5.2151	2.7755	6.5988	4.1946	3.0561	2.5041	3.0931	2.5490		1.7521	4.7262	4.3894	2.5045	3.0565	5.0966	5.3892	3.0915	2.5476	7.3690	6.7589	6.9837	4.8757	4.7545	4.4177
H15	2.1511	2.7750	1.0970	4.1974	2.1510	5.2151	2.7755	6.5988	4.1946	2.5041	3.0561	2.5490	3.0931	1.7521		4.3894	4.7262	3.0565	2.5045	5.3892	5.0966	2.5476	3.0915	7.3690	6.9837	6.7589	4.8757	4.4177	4.7545
H16	2.7751	2.1515	4.1978	1.0971	5.2140	2.1507	6.6038	2.7652	7.7163	2.5489	3.0929	2.5045	3.0565	4.7262	4.3894		1.7519	5.3904	5.0977	3.0540	2.5019	6.7252	6.9495	3.7700	3.1249	2.5837	8.6757	7.6815	7.8800
H17	2.7751	2.1515	4.1978	1.0971	5.2140	2.1507	6.6038	2.7652	7.7163	3.0929	2.5489	3.0565	2.5045	4.3894	4.7262	1.7519		5.0977	5.3904	2.5019	3.0540	6.9495	6.7252	3.7700	2.5837	3.1249	8.6757	7.8800	7.6815
H18	2.7751	4.1978	2.1515	5.2140	1.0971	6.6038	2.1507	7.7163	2.7652	3.0929	2.5489	4.7262	4.3894	2.5045	3.0565	5.3904	5.0977		1.7519	6.7252	6.9495	3.0540	2.5019	8.6757	7.6815	7.8800	3.7700	3.1249	2.5837
H19	2.7751	4.1978	2.1515	5.2140	1.0971	6.6038	2.1507	7.7163	2.7652	2.5489	3.0929	4.3894	4.7262	3.0565	2.5045	5.0977	5.3904	1.7519		6.9495	6.7252	2.5019	3.0540	8.6757	7.8800	7.6815	3.7700	2.5837	3.1249
H20	4.1956	2.7731	5.2128	2.1490	6.6014	1.0960	7.7239	2.1533	9.0804	4.7235	4.3868	3.0915	2.5476	5.0966	5.3892	3.0540	2.5019	6.7252	6.9495		1.7508	7.8421	7.6442	2.4978	2.5176	3.0701	9.8890	9.3752	9.2091
H21	4.1956	2.7731	5.2128	2.1490	6.6014	1.0960	7.7239	2.1533	9.0804	4.3868	4.7235	2.5476	3.0915	5.3892	5.0966	2.5019	3.0540	6.9495	6.7252	1.7508		7.6442	7.8421	2.4978	3.0701	2.5176	9.8890	9.2091	9.3752
H22	4.1956	5.2128	2.7731	6.6014	2.1490	7.7239	1.0960	9.0804	2.1533	4.3868	4.7235	5.0966	5.3892	3.0915	2.5476	6.7252	6.9495	3.0540	2.5019	7.8421	7.6442		1.7508	9.8890	9.3752	9.2091	2.4978	2.5176	3.0701
H23	4.1956	5.2128	2.7731	6.6014	2.1490	7.7239	1.0960	9.0804	2.1533	4.7235	4.3868	5.3892	5.0966	2.5476	3.0915	6.9495	6.7252	2.5019	3.0540	7.6442	7.8421	1.7508		9.8890	9.2091	9.3752	2.4978	3.0701	2.5176
H24	6.0194	4.7195	7.2663	3.4938	8.5586	2.1763	9.8147	1.0923	11.0958	6.1840	6.1840	4.8757	4.8757	7.3690	7.3690	3.7700	3.7700	8.6757	8.6757	2.4978	2.4978	9.8890	9.8890		1.7647	1.7647	11.9769	11.2276	11.2276
H25	5.2490	4.2295	6.6371	2.8083	7.7592	2.1706	9.1221	1.0935	10.2808	5.4252	5.1326	4.7545	4.4177	6.7589	6.9837	3.1249	2.5837	7.6815	7.8800	2.5176	3.0701	9.3752	9.2091	1.7647		1.7634	11.2276	10.4155	10.2652
H26	5.2490	4.2295	6.6371	2.8083	7.7592	2.1706	9.1221	1.0935	10.2808	5.1326	5.4252	4.4177	4.7545	6.9837	6.7589	2.5837	3.1249	7.8800	7.6815	3.0701	2.5176	9.2091	9.3752	1.7647	1.7634		11.2276	10.2652	10.4155
H27	6.0194	7.2663	4.7195	8.5586	3.4938	9.8147	2.1763	11.0958	1.0923	6.1840	6.1840	7.3690	7.3690	4.8757	4.8757	8.6757	8.6757	3.7700	3.7700	9.8890	9.8890	2.4978	2.4978	11.9769	11.2276	11.2276		1.7647	1.7647
H28	5.2490	6.6371	4.2295	7.7592	2.8083	9.1221	2.1706	10.2808	1.0935	5.1326	5.4252	6.7589	6.9837	4.7545	4.4177	7.6815	7.8800	3.1249	2.5837	9.3752	9.2091	2.5176	3.0701	11.2276	10.4155	10.2652	1.7647		1.7634
H29	5.2490	6.6371	4.2295	7.7592	2.8083	9.1221	2.1706	10.2808	1.0935	5.4252	5.1326	6.9837	6.7589	4.4177	4.7545	7.8800	7.6815	2.5837	3.1249	9.2091	9.3752	3.0701	2.5176	11.2276	10.2652	10.4155	1.7647	1.7634

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.527		C1	C2	H12	109.264
C1	C2	H13	109.264		C1	C3	C5	113.527
C1	C3	H14	109.264		C1	C3	H15	109.264
C2	C1	C3	113.549		C2	C1	H10	109.260
C2	C1	H11	109.260		C2	C4	C6	113.578
C2	C4	H16	109.299		C2	C4	H17	109.299
C3	C1	H10	109.260		C3	C1	H11	109.260
C3	C5	C7	113.578		C3	C5	H18	109.299
C3	C5	H19	109.299		C4	C2	H12	109.262
C4	C2	H13	109.262		C4	C6	C8	113.114
C4	C6	H20	109.149		C4	C6	H21	109.149
C5	C3	H14	109.262		C5	C3	H15	109.262
C5	C7	C9	113.114		C5	C7	H22	109.149
C5	C7	H23	109.149		C6	C4	H16	109.212
C6	C4	H17	109.212		C6	C8	H24	111.629
C6	C8	H25	111.099		C6	C8	H26	111.099
C7	C5	H14	96.617		C7	C5	H15	96.617
C7	C9	H27	111.629		C7	C9	H28	111.099
C7	C9	H29	111.099		C8	C6	H20	109.580
C8	C6	H21	109.580		C9	C7	H22	109.580
C9	C7	H23	109.580		H10	C1	H11	105.974
H12	C2	H13	105.985		H14	C3	H15	105.985
H16	C4	H17	105.960		H18	C5	H19	105.960
H20	C6	H21	106.020		H22	C7	H23	106.020
H24	C8	H25	107.675		H24	C8	H26	107.675
H25	C8	H26	107.473		H27	C9	H28	107.675
H27	C9	H29	107.675		H28	C9	H29	107.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.203
2	C	-0.220
3	C	-0.220
4	C	-0.340
5	C	-0.340
6	C	-0.173
7	C	-0.173
8	C	-0.687
9	C	-0.687
10	H	0.151
11	H	0.151
12	H	0.150
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.150
17	H	0.150
18	H	0.150
19	H	0.150
20	H	0.152
21	H	0.152
22	H	0.152
23	H	0.152
24	H	0.156
25	H	0.155
26	H	0.155
27	H	0.156
28	H	0.155
29	H	0.155

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	-0.083	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.742 0.000 0.000 y 0.000 -63.525 0.000 z 0.000 0.000 -62.970

Traceless   x y z x 2.506 0.000 0.000 y 0.000 -1.669 0.000 z 0.000 0.000 -0.836

Polar 3z2-r2 -1.673 x2-y2 2.783 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	13.511	0.000	0.000
y	0.000	19.878	0.000
z	0.000	0.000	14.643

<r²> (average value of r²) Ų

<r2>	934.789
(<r2>)1/2	30.574