All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-355.008487
Energy at 298.15K	-355.030119
HF Energy	-355.008487
Nuclear repulsion energy	445.715696

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 mPW1PW91/6-311G*

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	3124	2981	58.74
2	A1	3050	2910	56.94
3	A1	3045	2906	206.40
4	A1	3037	2898	7.65
5	A1	3028	2890	0.79
6	A1	3026	2888	1.52
7	A1	1531	1461	21.53
8	A1	1524	1454	0.10
9	A1	1511	1442	0.00
10	A1	1503	1434	0.00
11	A1	1499	1431	0.00
12	A1	1429	1363	4.30
13	A1	1425	1360	0.42
14	A1	1381	1318	0.00
15	A1	1296	1237	0.01
16	A1	1171	1117	0.75
17	A1	1096	1046	0.64
18	A1	1062	1014	0.41
19	A1	1039	992	0.27
20	A1	911	870	1.28
21	A1	500	477	0.02
22	A1	291	278	0.01
23	A1	244	232	0.00
24	A1	62	59	0.00
25	A2	3119	2977	0.00
26	A2	3085	2944	0.00
27	A2	3065	2925	0.00
28	A2	3048	2909	0.00
29	A2	1520	1451	0.00
30	A2	1364	1302	0.00
31	A2	1344	1283	0.00
32	A2	1323	1263	0.00
33	A2	1239	1183	0.00
34	A2	1058	1009	0.00
35	A2	917	875	0.00
36	A2	782	746	0.00
37	A2	733	700	0.00
38	A2	245	234	0.00
39	A2	164	157	0.00
40	A2	104	100	0.00
41	A2	68	64	0.00
42	B1	3119	2977	161.25
43	B1	3093	2952	173.83
44	B1	3075	2935	2.88
45	B1	3055	2915	0.08
46	B1	3046	2907	0.04
47	B1	1520	1451	19.16
48	B1	1360	1298	0.16
49	B1	1350	1288	0.91
50	B1	1283	1224	0.01
51	B1	1212	1157	0.07
52	B1	992	947	0.50
53	B1	842	804	1.00
54	B1	745	711	1.78
55	B1	733	699	7.64
56	B1	245	234	0.00
57	B1	161	154	0.00
58	B1	119	113	0.00
59	B1	46	44	0.00
60	B2	3124	2981	38.84
61	B2	3049	2910	56.05
62	B2	3042	2904	0.03
63	B2	3030	2892	0.18
64	B2	3025	2887	0.00
65	B2	1529	1459	1.66
66	B2	1517	1448	1.39
67	B2	1505	1436	0.51
68	B2	1499	1430	0.00
69	B2	1430	1365	2.89
70	B2	1425	1360	2.05
71	B2	1411	1346	0.34
72	B2	1340	1279	0.67
73	B2	1250	1193	0.10
74	B2	1121	1070	6.78
75	B2	1093	1043	0.04
76	B2	1086	1037	0.01
77	B2	1022	975	0.08
78	B2	913	872	3.14
79	B2	460	439	0.10
80	B2	398	380	0.03
81	B2	160	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60690.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 57923.1 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 mPW1PW91/6-311G*

A	B	C
0.31380	0.01160	0.01140

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.275	-0.478
C3	0.000	-1.275	-0.478
C4	0.000	2.549	0.358
C5	0.000	-2.549	0.358
C6	0.000	3.825	-0.475
C7	0.000	-3.825	-0.475
C8	0.000	5.092	0.369
C9	0.000	-5.092	0.369
H10	0.875	0.000	1.019
H11	-0.875	0.000	1.019
H12	0.875	1.275	-1.140
H13	-0.875	1.275	-1.140
H14	-0.875	-1.275	-1.140
H15	0.875	-1.275	-1.140
H16	0.875	2.549	1.020
H17	-0.875	2.549	1.020
H18	-0.875	-2.549	1.020
H19	0.875	-2.549	1.020
H20	-0.874	3.825	-1.137
H21	0.874	3.825	-1.137
H22	0.874	-3.825	-1.137
H23	-0.874	-3.825	-1.137
H24	0.000	5.991	-0.252
H25	-0.881	5.138	1.015
H26	0.881	5.138	1.015
H27	0.000	-5.991	-0.252
H28	0.881	-5.138	1.015
H29	-0.881	-5.138	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		1.5239	1.5239	2.5490	2.5490	3.9147	3.9147	5.0916	5.0916	1.0972	1.0972	2.1523	2.1523	2.1523	2.1523	2.7757	2.7757	2.7757	2.7757	4.1986	4.1986	4.1986	4.1986	6.0214	5.2544	5.2544	6.0214	5.2544	5.2544
C2	1.5239		2.5496	1.5238	3.9140	2.5504	5.1000	3.9097	6.4225	2.1522	2.1522	1.0972	1.0972	2.7759	2.7759	2.1527	2.1527	4.1993	4.1993	2.7755	2.7755	5.2162	5.2162	4.7212	4.2344	4.2344	7.2689	6.6431	6.6431
C3	1.5239	2.5496		3.9140	1.5238	5.1000	2.5504	6.4225	3.9097	2.1522	2.1522	2.7759	2.7759	1.0972	1.0972	4.1993	4.1993	2.1527	2.1527	5.2162	5.2162	2.7755	2.7755	7.2689	6.6431	6.6431	4.7212	4.2344	4.2344
C4	2.5490	1.5238	3.9140		5.0979	1.5241	6.4284	2.5426	7.6406	2.7749	2.7749	2.1521	2.1521	4.1991	4.1991	1.0973	1.0973	5.2151	5.2151	2.1509	2.1509	6.6052	6.6052	3.4951	2.8128	2.8128	8.5612	7.7652	7.7652
C5	2.5490	3.9140	1.5238	5.0979		6.4284	1.5241	7.6406	2.5426	2.7749	2.7749	4.1991	4.1991	2.1521	2.1521	5.2151	5.2151	1.0973	1.0973	6.6052	6.6052	2.1509	2.1509	8.5612	7.7652	7.7652	3.4951	2.8128	2.8128
C6	3.9147	2.5504	5.1000	1.5241	6.4284		7.6505	1.5222	8.9567	4.1990	4.1990	2.7768	2.7768	5.2173	5.2173	2.1517	2.1517	6.6059	6.6059	1.0962	1.0962	7.7286	7.7286	2.1769	2.1730	2.1730	9.8183	9.1290	9.1290
C7	3.9147	5.1000	2.5504	6.4284	1.5241	7.6505		8.9567	1.5222	4.1990	4.1990	5.2173	5.2173	2.7768	2.7768	6.6059	6.6059	2.1517	2.1517	7.7286	7.7286	1.0962	1.0962	9.8183	9.1290	9.1290	2.1769	2.1730	2.1730
C8	5.0916	3.9097	6.4225	2.5426	7.6406	1.5222	8.9567		10.1832	5.2069	5.2069	4.1963	4.1963	6.6014	6.6014	2.7662	2.7662	7.7184	7.7184	2.1530	2.1530	9.0853	9.0853	1.0925	1.0936	1.0936	11.0995	10.2878	10.2878
C9	5.0916	6.4225	3.9097	7.6406	2.5426	8.9567	1.5222	10.1832		5.2069	5.2069	6.6014	6.6014	4.1963	4.1963	7.7184	7.7184	2.7662	2.7662	9.0853	9.0853	2.1530	2.1530	11.0995	10.2878	10.2878	1.0925	1.0936	1.0936
H10	1.0972	2.1522	2.1522	2.7749	2.7749	4.1990	4.1990	5.2069	5.2069		1.7497	2.5076	3.0577	3.0577	2.5076	2.5494	3.0921	3.0921	2.5494	4.7265	4.3909	4.3909	4.7265	6.1860	5.4298	5.1380	6.1860	5.1380	5.4298
H11	1.0972	2.1522	2.1522	2.7749	2.7749	4.1990	4.1990	5.2069	5.2069	1.7497		3.0577	2.5076	2.5076	3.0577	3.0921	2.5494	2.5494	3.0921	4.3909	4.7265	4.7265	4.3909	6.1860	5.1380	5.4298	6.1860	5.4298	5.1380
H12	2.1523	1.0972	2.7759	2.1521	4.1991	2.7768	5.2173	4.1963	6.6014	2.5076	3.0577		1.7499	3.0928	2.5502	2.5080	3.0581	4.7281	4.3924	3.0925	2.5502	5.1004	5.3920	4.8775	4.7593	4.4235	7.3719	6.7656	6.9898
H13	2.1523	1.0972	2.7759	2.1521	4.1991	2.7768	5.2173	4.1963	6.6014	3.0577	2.5076	1.7499		2.5502	3.0928	3.0581	2.5080	4.3924	4.7281	2.5502	3.0925	5.3920	5.1004	4.8775	4.4235	4.7593	7.3719	6.9898	6.7656
H14	2.1523	2.7759	1.0972	4.1991	2.1521	5.2173	2.7768	6.6014	4.1963	3.0577	2.5076	3.0928	2.5502		1.7499	4.7281	4.3924	2.5080	3.0581	5.1004	5.3920	3.0925	2.5502	7.3719	6.7656	6.9898	4.8775	4.7593	4.4235
H15	2.1523	2.7759	1.0972	4.1991	2.1521	5.2173	2.7768	6.6014	4.1963	2.5076	3.0577	2.5502	3.0928	1.7499		4.3924	4.7281	3.0581	2.5080	5.3920	5.1004	2.5502	3.0925	7.3719	6.9898	6.7656	4.8775	4.4235	4.7593
H16	2.7757	2.1527	4.1993	1.0973	5.2151	2.1517	6.6059	2.7662	7.7184	2.5494	3.0921	2.5080	3.0581	4.7281	4.3924		1.7497	5.3907	5.0988	3.0560	2.5059	6.7296	6.9532	3.7715	3.1280	2.5886	8.6783	7.6874	7.8854
H17	2.7757	2.1527	4.1993	1.0973	5.2151	2.1517	6.6059	2.7662	7.7184	3.0921	2.5494	3.0581	2.5080	4.3924	4.7281	1.7497		5.0988	5.3907	2.5059	3.0560	6.9532	6.7296	3.7715	2.5886	3.1280	8.6783	7.8854	7.6874
H18	2.7757	4.1993	2.1527	5.2151	1.0973	6.6059	2.1517	7.7184	2.7662	3.0921	2.5494	4.7281	4.3924	2.5080	3.0581	5.3907	5.0988		1.7497	6.7296	6.9532	3.0560	2.5059	8.6783	7.6874	7.8854	3.7715	3.1280	2.5886
H19	2.7757	4.1993	2.1527	5.2151	1.0973	6.6059	2.1517	7.7184	2.7662	2.5494	3.0921	4.3924	4.7281	3.0581	2.5080	5.0988	5.3907	1.7497		6.9532	6.7296	2.5059	3.0560	8.6783	7.8854	7.6874	3.7715	2.5886	3.1280
H20	4.1986	2.7755	5.2162	2.1509	6.6052	1.0962	7.7286	2.1530	9.0853	4.7265	4.3909	3.0925	2.5502	5.1004	5.3920	3.0560	2.5059	6.7296	6.9532		1.7488	7.8479	7.6505	2.4972	2.5207	3.0717	9.8943	9.3836	9.2180
H21	4.1986	2.7755	5.2162	2.1509	6.6052	1.0962	7.7286	2.1530	9.0853	4.3909	4.7265	2.5502	3.0925	5.3920	5.1004	2.5059	3.0560	6.9532	6.7296	1.7488		7.6505	7.8479	2.4972	3.0717	2.5207	9.8943	9.2180	9.3836
H22	4.1986	5.2162	2.7755	6.6052	2.1509	7.7286	1.0962	9.0853	2.1530	4.3909	4.7265	5.1004	5.3920	3.0925	2.5502	6.7296	6.9532	3.0560	2.5059	7.8479	7.6505		1.7488	9.8943	9.3836	9.2180	2.4972	2.5207	3.0717
H23	4.1986	5.2162	2.7755	6.6052	2.1509	7.7286	1.0962	9.0853	2.1530	4.7265	4.3909	5.3920	5.1004	2.5502	3.0925	6.9532	6.7296	2.5059	3.0560	7.6505	7.8479	1.7488		9.8943	9.2180	9.3836	2.4972	3.0717	2.5207
H24	6.0214	4.7212	7.2689	3.4951	8.5612	2.1769	9.8183	1.0925	11.0995	6.1860	6.1860	4.8775	4.8775	7.3719	7.3719	3.7715	3.7715	8.6783	8.6783	2.4972	2.4972	9.8943	9.8943		1.7630	1.7630	11.9811	11.2351	11.2351
H25	5.2544	4.2344	6.6431	2.8128	7.7652	2.1730	9.1290	1.0936	10.2878	5.4298	5.1380	4.7593	4.4235	6.7656	6.9898	3.1280	2.5886	7.6874	7.8854	2.5207	3.0717	9.3836	9.2180	1.7630		1.7621	11.2351	10.4260	10.2760
H26	5.2544	4.2344	6.6431	2.8128	7.7652	2.1730	9.1290	1.0936	10.2878	5.1380	5.4298	4.4235	4.7593	6.9898	6.7656	2.5886	3.1280	7.8854	7.6874	3.0717	2.5207	9.2180	9.3836	1.7630	1.7621		11.2351	10.2760	10.4260
H27	6.0214	7.2689	4.7212	8.5612	3.4951	9.8183	2.1769	11.0995	1.0925	6.1860	6.1860	7.3719	7.3719	4.8775	4.8775	8.6783	8.6783	3.7715	3.7715	9.8943	9.8943	2.4972	2.4972	11.9811	11.2351	11.2351		1.7630	1.7630
H28	5.2544	6.6431	4.2344	7.7652	2.8128	9.1290	2.1730	10.2878	1.0936	5.1380	5.4298	6.7656	6.9898	4.7593	4.4235	7.6874	7.8854	3.1280	2.5886	9.3836	9.2180	2.5207	3.0717	11.2351	10.4260	10.2760	1.7630		1.7621
H29	5.2544	6.6431	4.2344	7.7652	2.8128	9.1290	2.1730	10.2878	1.0936	5.4298	5.1380	6.9898	6.7656	4.4235	4.7593	7.8854	7.6874	2.5886	3.1280	9.2180	9.3836	3.0717	2.5207	11.2351	10.2760	10.4260	1.7630	1.7621

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.517		C1	C2	H12	109.319
C1	C2	H13	109.319		C1	C3	C5	113.517
C1	C3	H14	109.319		C1	C3	H15	109.319
C2	C1	C3	113.554		C2	C1	H10	109.309
C2	C1	H11	109.309		C2	C4	C6	113.604
C2	C4	H16	109.353		C2	C4	H17	109.353
C3	C1	H10	109.309		C3	C1	H11	109.309
C3	C5	C7	113.604		C3	C5	H18	109.353
C3	C5	H19	109.353		C4	C2	H12	109.313
C4	C2	H13	109.313		C4	C6	C8	113.162
C4	C6	H20	109.252		C4	C6	H21	109.252
C5	C3	H14	109.313		C5	C3	H15	109.313
C5	C7	C9	113.162		C5	C7	H22	109.252
C5	C7	H23	109.252		C6	C4	H16	109.247
C6	C4	H17	109.247		C6	C8	H24	111.670
C6	C8	H25	111.293		C6	C8	H26	111.293
C7	C5	H14	96.617		C7	C5	H15	96.617
C7	C9	H27	111.670		C7	C9	H28	111.293
C7	C9	H29	111.293		C8	C6	H20	109.550
C8	C6	H21	109.550		C9	C7	H22	109.550
C9	C7	H23	109.550		H10	C1	H11	105.757
H12	C2	H13	105.770		H14	C3	H15	105.770
H16	C4	H17	105.737		H18	C5	H19	105.737
H20	C6	H21	105.809		H22	C7	H23	105.809
H24	C8	H25	107.506		H24	C8	H26	107.506
H25	C8	H26	107.354		H27	C9	H28	107.506
H27	C9	H29	107.506		H28	C9	H29	107.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.427
2	C	-0.428
3	C	-0.428
4	C	-0.426
5	C	-0.426
6	C	-0.434
7	C	-0.434
8	C	-0.653
9	C	-0.653
10	H	0.215
11	H	0.215
12	H	0.214
13	H	0.214
14	H	0.214
15	H	0.214
16	H	0.213
17	H	0.213
18	H	0.213
19	H	0.213
20	H	0.214
21	H	0.214
22	H	0.214
23	H	0.214
24	H	0.222
25	H	0.218
26	H	0.218
27	H	0.222
28	H	0.218
29	H	0.218

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	-0.078	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.506 0.000 0.000 y 0.000 -63.612 0.000 z 0.000 0.000 -62.722

Traceless   x y z x 2.660 0.000 0.000 y 0.000 -1.998 0.000 z 0.000 0.000 -0.662

Polar 3z2-r2 -1.324 x2-y2 3.106 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	13.174	0.000	0.000
y	0.000	19.387	0.000
z	0.000	0.000	13.969

<r²> (average value of r²) Ų

<r2>	935.514
(<r2>)1/2	30.586