All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-355.063353
Energy at 298.15K	-355.084846
HF Energy	-355.063353
Nuclear repulsion energy	442.918084

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/6-31+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	3099	2984	54.89
2	A1	3029	2916	38.91
3	A1	3020	2907	224.50
4	A1	3012	2900	14.17
5	A1	3004	2892	0.74
6	A1	3001	2889	2.19
7	A1	1518	1461	12.21
8	A1	1509	1453	1.09
9	A1	1498	1442	0.17
10	A1	1492	1437	0.00
11	A1	1488	1433	0.01
12	A1	1418	1365	2.71
13	A1	1406	1354	0.67
14	A1	1370	1319	0.09
15	A1	1288	1240	0.00
16	A1	1152	1109	0.62
17	A1	1070	1030	0.55
18	A1	1034	995	0.35
19	A1	1019	981	0.18
20	A1	894	861	0.79
21	A1	497	479	0.01
22	A1	291	280	0.01
23	A1	240	231	0.00
24	A1	62	60	0.00
25	A2	3095	2980	0.00
26	A2	3059	2945	0.00
27	A2	3040	2926	0.00
28	A2	3025	2912	0.00
29	A2	1504	1448	0.00
30	A2	1339	1289	0.00
31	A2	1323	1274	0.00
32	A2	1304	1256	0.00
33	A2	1229	1183	0.00
34	A2	1043	1004	0.00
35	A2	908	874	0.00
36	A2	780	751	0.00
37	A2	733	706	0.00
38	A2	247	237	0.00
39	A2	158	152	0.00
40	A2	99	96	0.00
41	A2	57	55	0.00
42	B1	3095	2980	143.38
43	B1	3067	2953	182.99
44	B1	3050	2936	2.85
45	B1	3030	2917	0.10
46	B1	3023	2910	0.03
47	B1	1504	1448	16.52
48	B1	1335	1285	0.14
49	B1	1328	1278	1.09
50	B1	1268	1221	0.07
51	B1	1205	1160	0.02
52	B1	980	943	0.34
53	B1	837	806	0.70
54	B1	746	718	1.16
55	B1	732	704	4.73
56	B1	246	237	0.00
57	B1	156	151	0.00
58	B1	114	109	0.00
59	B1	40	39	0.00
60	B2	3099	2984	38.18
61	B2	3029	2916	59.44
62	B2	3018	2905	0.00
63	B2	3005	2893	0.07
64	B2	3001	2889	0.00
65	B2	1514	1458	1.01
66	B2	1503	1447	1.63
67	B2	1493	1437	0.87
68	B2	1488	1433	0.00
69	B2	1418	1365	1.97
70	B2	1405	1352	0.34
71	B2	1397	1344	1.46
72	B2	1332	1282	1.75
73	B2	1242	1196	2.20
74	B2	1107	1065	3.83
75	B2	1067	1027	0.01
76	B2	1059	1020	0.04
77	B2	992	955	0.13
78	B2	900	866	2.13
79	B2	456	439	0.09
80	B2	396	382	0.07
81	B2	160	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60093.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 57852.4 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 B3LYPultrafine/6-31+G**

A	B	C
0.31179	0.01143	0.01123

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.285	-0.479
C3	0.000	-1.285	-0.479
C4	0.000	2.569	0.361
C5	0.000	-2.569	0.361
C6	0.000	3.854	-0.478
C7	0.000	-3.854	-0.478
C8	0.000	5.132	0.369
C9	0.000	-5.132	0.369
H10	0.879	0.000	1.022
H11	-0.879	0.000	1.022
H12	0.879	1.285	-1.140
H13	-0.879	1.285	-1.140
H14	-0.879	-1.285	-1.140
H15	0.879	-1.285	-1.140
H16	0.879	2.570	1.022
H17	-0.879	2.570	1.022
H18	-0.879	-2.570	1.022
H19	0.879	-2.570	1.022
H20	-0.878	3.854	-1.139
H21	0.878	3.854	-1.139
H22	0.878	-3.854	-1.139
H23	-0.878	-3.854	-1.139
H24	0.000	6.030	-0.259
H25	-0.884	5.178	1.016
H26	0.884	5.178	1.016
H27	0.000	-6.030	-0.259
H28	0.884	-5.178	1.016
H29	-0.884	-5.178	1.016

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		1.5346	1.5346	2.5691	2.5691	3.9445	3.9445	5.1321	5.1321	1.0998	1.0998	2.1623	2.1623	2.1623	2.1623	2.7956	2.7956	2.7956	2.7956	4.2277	4.2277	4.2277	4.2277	6.0614	5.2941	5.2941	6.0614	5.2941	5.2941
C2	1.5346		2.5693	1.5345	3.9441	2.5697	5.1390	3.9399	6.4726	2.1622	2.1622	1.0998	1.0998	2.7949	2.7949	2.1629	2.1629	4.2290	4.2290	2.7944	2.7944	5.2549	5.2549	4.7502	4.2636	4.2636	7.3176	6.6924	6.6924
C3	1.5346	2.5693		3.9441	1.5345	5.1390	2.5697	6.4726	3.9399	2.1622	2.1622	2.7949	2.7949	1.0998	1.0998	4.2290	4.2290	2.1629	2.1629	5.2549	5.2549	2.7944	2.7944	7.3176	6.6924	6.6924	4.7502	4.2636	4.2636
C4	2.5691	1.5345	3.9441		5.1382	1.5346	6.4779	2.5631	7.7012	2.7946	2.7946	2.1621	2.1621	4.2282	4.2282	1.1000	1.1000	5.2556	5.2556	2.1611	2.1611	6.6541	6.6541	3.5156	2.8320	2.8320	8.6211	7.8253	7.8253
C5	2.5691	3.9441	1.5345	5.1382		6.4779	1.5346	7.7012	2.5631	2.7946	2.7946	4.2282	4.2282	2.1621	2.1621	5.2556	5.2556	1.1000	1.1000	6.6541	6.6541	2.1611	2.1611	8.6211	7.8253	7.8253	3.5156	2.8320	2.8320
C6	3.9445	2.5697	5.1390	1.5346	6.4779		7.7086	1.5332	9.0263	4.2282	4.2282	2.7953	2.7953	5.2556	5.2556	2.1615	2.1615	6.6555	6.6555	1.0989	1.0989	7.7864	7.7864	2.1864	2.1834	2.1834	9.8864	9.1981	9.1981
C7	3.9445	5.1390	2.5697	6.4779	1.5346	7.7086		9.0263	1.5332	4.2282	4.2282	5.2556	5.2556	2.7953	2.7953	6.6555	6.6555	2.1615	2.1615	7.7864	7.7864	1.0989	1.0989	9.8864	9.1981	9.1981	2.1864	2.1834	2.1834
C8	5.1321	3.9399	6.4726	2.5631	7.7012	1.5332	9.0263		10.2643	5.2476	5.2476	4.2254	4.2254	6.6504	6.6504	2.7861	2.7861	7.7796	7.7796	2.1630	2.1630	9.1542	9.1542	1.0955	1.0966	1.0966	11.1795	10.3686	10.3686
C9	5.1321	6.4726	3.9399	7.7012	2.5631	9.0263	1.5332	10.2643		5.2476	5.2476	6.6504	6.6504	4.2254	4.2254	7.7796	7.7796	2.7861	2.7861	9.1542	9.1542	2.1630	2.1630	11.1795	10.3686	10.3686	1.0955	1.0966	1.0966
H10	1.0998	2.1622	2.1622	2.7946	2.7946	4.2282	4.2282	5.2476	5.2476		1.7572	2.5154	3.0684	3.0684	2.5154	2.5701	3.1134	3.1134	2.5701	4.7550	4.4186	4.4186	4.7550	6.2265	5.4703	5.1784	6.2265	5.1784	5.4703
H11	1.0998	2.1622	2.1622	2.7946	2.7946	4.2282	4.2282	5.2476	5.2476	1.7572		3.0684	2.5154	2.5154	3.0684	3.1134	2.5701	2.5701	3.1134	4.4186	4.7550	4.7550	4.4186	6.2265	5.1784	5.4703	6.2265	5.4703	5.1784
H12	2.1623	1.0998	2.7949	2.1621	4.2282	2.7953	5.2556	4.2254	6.6504	2.5154	3.0684		1.7573	3.1130	2.5695	2.5159	3.0688	4.7566	4.4201	3.1126	2.5694	5.1389	5.4309	4.9055	4.7874	4.4509	7.4196	6.8134	7.0379
H13	2.1623	1.0998	2.7949	2.1621	4.2282	2.7953	5.2556	4.2254	6.6504	3.0684	2.5154	1.7573		2.5695	3.1130	3.0688	2.5159	4.4201	4.7566	2.5694	3.1126	5.4309	5.1389	4.9055	4.4509	4.7874	7.4196	7.0379	6.8134
H14	2.1623	2.7949	1.0998	4.2282	2.1621	5.2556	2.7953	6.6504	4.2254	3.0684	2.5154	3.1130	2.5695		1.7573	4.7566	4.4201	2.5159	3.0688	5.1389	5.4309	3.1126	2.5694	7.4196	6.8134	7.0379	4.9055	4.7874	4.4509
H15	2.1623	2.7949	1.0998	4.2282	2.1621	5.2556	2.7953	6.6504	4.2254	2.5154	3.0684	2.5695	3.1130	1.7573		4.4201	4.7566	3.0688	2.5159	5.4309	5.1389	2.5694	3.1126	7.4196	7.0379	6.8134	4.9055	4.4509	4.7874
H16	2.7956	2.1629	4.2290	1.1000	5.2556	2.1615	6.6555	2.7861	7.7796	2.5701	3.1134	2.5159	3.0688	4.7566	4.4201		1.7573	5.4323	5.1402	3.0668	2.5138	6.7780	7.0020	3.7924	3.1484	2.6084	8.7390	7.7485	7.9466
H17	2.7956	2.1629	4.2290	1.1000	5.2556	2.1615	6.6555	2.7861	7.7796	3.1134	2.5701	3.0688	2.5159	4.4201	4.7566	1.7573		5.1402	5.4323	2.5138	3.0668	7.0020	6.7780	3.7924	2.6084	3.1484	8.7390	7.9466	7.7485
H18	2.7956	4.2290	2.1629	5.2556	1.1000	6.6555	2.1615	7.7796	2.7861	3.1134	2.5701	4.7566	4.4201	2.5159	3.0688	5.4323	5.1402		1.7573	6.7780	7.0020	3.0668	2.5138	8.7390	7.7485	7.9466	3.7924	3.1484	2.6084
H19	2.7956	4.2290	2.1629	5.2556	1.1000	6.6555	2.1615	7.7796	2.7861	2.5701	3.1134	4.4201	4.7566	3.0688	2.5159	5.1402	5.4323	1.7573		7.0020	6.7780	2.5138	3.0668	8.7390	7.9466	7.7485	3.7924	2.6084	3.1484
H20	4.2277	2.7944	5.2549	2.1611	6.6541	1.0989	7.7864	2.1630	9.1542	4.7550	4.4186	3.1126	2.5694	5.1389	5.4309	3.0668	2.5138	6.7780	7.0020		1.7562	7.9059	7.7084	2.5056	2.5290	3.0826	9.9617	9.4518	9.2860
H21	4.2277	2.7944	5.2549	2.1611	6.6541	1.0989	7.7864	2.1630	9.1542	4.4186	4.7550	2.5694	3.1126	5.4309	5.1389	2.5138	3.0668	7.0020	6.7780	1.7562		7.7084	7.9059	2.5056	3.0826	2.5290	9.9617	9.2860	9.4518
H22	4.2277	5.2549	2.7944	6.6541	2.1611	7.7864	1.0989	9.1542	2.1630	4.4186	4.7550	5.1389	5.4309	3.1126	2.5694	6.7780	7.0020	3.0668	2.5138	7.9059	7.7084		1.7562	9.9617	9.4518	9.2860	2.5056	2.5290	3.0826
H23	4.2277	5.2549	2.7944	6.6541	2.1611	7.7864	1.0989	9.1542	2.1630	4.7550	4.4186	5.4309	5.1389	2.5694	3.1126	7.0020	6.7780	2.5138	3.0668	7.7084	7.9059	1.7562		9.9617	9.2860	9.4518	2.5056	3.0826	2.5290
H24	6.0614	4.7502	7.3176	3.5156	8.6211	2.1864	9.8864	1.0955	11.1795	6.2265	6.2265	4.9055	4.9055	7.4196	7.4196	3.7924	3.7924	8.7390	8.7390	2.5056	2.5056	9.9617	9.9617		1.7697	1.7697	12.0594	11.3150	11.3150
H25	5.2941	4.2636	6.6924	2.8320	7.8253	2.1834	9.1981	1.0966	10.3686	5.4703	5.1784	4.7874	4.4509	6.8134	7.0379	3.1484	2.6084	7.7485	7.9466	2.5290	3.0826	9.4518	9.2860	1.7697		1.7689	11.3150	10.5068	10.3569
H26	5.2941	4.2636	6.6924	2.8320	7.8253	2.1834	9.1981	1.0966	10.3686	5.1784	5.4703	4.4509	4.7874	7.0379	6.8134	2.6084	3.1484	7.9466	7.7485	3.0826	2.5290	9.2860	9.4518	1.7697	1.7689		11.3150	10.3569	10.5068
H27	6.0614	7.3176	4.7502	8.6211	3.5156	9.8864	2.1864	11.1795	1.0955	6.2265	6.2265	7.4196	7.4196	4.9055	4.9055	8.7390	8.7390	3.7924	3.7924	9.9617	9.9617	2.5056	2.5056	12.0594	11.3150	11.3150		1.7697	1.7697
H28	5.2941	6.6924	4.2636	7.8253	2.8320	9.1981	2.1834	10.3686	1.0966	5.1784	5.4703	6.8134	7.0379	4.7874	4.4509	7.7485	7.9466	3.1484	2.6084	9.4518	9.2860	2.5290	3.0826	11.3150	10.5068	10.3569	1.7697		1.7689
H29	5.2941	6.6924	4.2636	7.8253	2.8320	9.1981	2.1834	10.3686	1.0966	5.4703	5.1784	7.0379	6.8134	4.4509	4.7874	7.9466	7.7485	2.6084	3.1484	9.2860	9.4518	3.0826	2.5290	11.3150	10.3569	10.5068	1.7697	1.7689

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.667		C1	C2	H12	109.215
C1	C2	H13	109.215		C1	C3	C5	113.667
C1	C3	H14	109.215		C1	C3	H15	109.215
C2	C1	C3	113.673		C2	C1	H10	109.211
C2	C1	H11	109.211		C2	C4	C6	113.708
C2	C4	H16	109.262		C2	C4	H17	109.262
C3	C1	H10	109.211		C3	C1	H11	109.211
C3	C5	C7	113.708		C3	C5	H18	109.262
C3	C5	H19	109.262		C4	C2	H12	109.206
C4	C2	H13	109.206		C4	C6	C8	113.331
C4	C6	H20	109.175		C4	C6	H21	109.175
C5	C3	H14	109.206		C5	C3	H15	109.206
C5	C7	C9	113.331		C5	C7	H22	109.175
C5	C7	H23	109.175		C6	C4	H16	109.146
C6	C4	H17	109.146		C6	C8	H24	111.466
C6	C8	H25	111.163		C6	C8	H26	111.163
C7	C5	H14	96.784		C7	C5	H15	96.784
C7	C9	H27	111.466		C7	C9	H28	111.163
C7	C9	H29	111.163		C8	C6	H20	109.414
C8	C6	H21	109.414		C9	C7	H22	109.414
C9	C7	H23	109.414		H10	C1	H11	106.043
H12	C2	H13	106.050		H14	C3	H15	106.050
H16	C4	H17	106.033		H18	C5	H19	106.033
H20	C6	H21	106.076		H22	C7	H23	106.076
H24	C8	H25	107.668		H24	C8	H26	107.668
H25	C8	H26	107.524		H27	C9	H28	107.668
H27	C9	H29	107.668		H28	C9	H29	107.524

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.160
2	C	-0.180
3	C	-0.180
4	C	-0.297
5	C	-0.297
6	C	-0.128
7	C	-0.128
8	C	-0.691
9	C	-0.691
10	H	0.135
11	H	0.135
12	H	0.134
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.136
21	H	0.136
22	H	0.136
23	H	0.136
24	H	0.143
25	H	0.144
26	H	0.144
27	H	0.143
28	H	0.144
29	H	0.144

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	-0.084	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.507 0.000 0.000 y 0.000 -64.507 0.000 z 0.000 0.000 -63.833

Traceless   x y z x 2.663 0.000 0.000 y 0.000 -1.837 0.000 z 0.000 0.000 -0.826

Polar 3z2-r2 -1.652 x2-y2 3.000 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	13.674	0.000	0.000
y	0.000	20.284	0.000
z	0.000	0.000	14.893

<r²> (average value of r²) Ų

<r2>	949.615
(<r2>)1/2	30.816