All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-61.042488
Energy at 298.15K	-61.064467
HF Energy	-61.042488
Nuclear repulsion energy	254.085282

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 HF/CEP-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	3271	2938	136.17
2	A1	3216	2888	50.64
3	A1	3210	2883	352.06
4	A1	3206	2879	5.58
5	A1	3201	2874	1.73
6	A1	3195	2869	1.83
7	A1	1638	1471	7.03
8	A1	1634	1467	0.28
9	A1	1621	1456	0.24
10	A1	1617	1452	0.21
11	A1	1614	1449	0.18
12	A1	1562	1403	0.59
13	A1	1544	1387	0.66
14	A1	1487	1335	0.00
15	A1	1387	1245	0.02
16	A1	1242	1116	0.58
17	A1	1142	1026	0.51
18	A1	1104	991	0.27
19	A1	1097	985	0.12
20	A1	955	857	0.48
21	A1	524	471	0.00
22	A1	308	276	0.00
23	A1	253	227	0.00
24	A1	66	59	0.00
25	A2	3279	2944	0.00
26	A2	3255	2923	0.00
27	A2	3234	2904	0.00
28	A2	3221	2892	0.00
29	A2	1625	1460	0.00
30	A2	1452	1304	0.00
31	A2	1438	1292	0.00
32	A2	1409	1265	0.00
33	A2	1318	1183	0.00
34	A2	1114	1000	0.00
35	A2	956	859	0.00
36	A2	814	731	0.00
37	A2	758	681	0.00
38	A2	261	234	0.00
39	A2	169	152	0.00
40	A2	106	95	0.00
41	A2	60	54	0.00
42	B1	3281	2946	564.16
43	B1	3267	2934	74.15
44	B1	3244	2913	2.72
45	B1	3226	2897	0.14
46	B1	3219	2890	0.10
47	B1	1625	1460	11.10
48	B1	1450	1302	0.20
49	B1	1436	1290	0.93
50	B1	1367	1227	0.06
51	B1	1269	1139	0.05
52	B1	1039	933	0.25
53	B1	878	788	0.35
54	B1	774	695	0.77
55	B1	756	679	3.57
56	B1	260	234	0.00
57	B1	165	148	0.00
58	B1	120	108	0.00
59	B1	43	39	0.00
60	B2	3271	2938	59.85
61	B2	3214	2887	33.00
62	B2	3205	2878	46.64
63	B2	3200	2873	12.84
64	B2	3196	2870	4.15
65	B2	1637	1470	0.27
66	B2	1628	1462	0.08
67	B2	1616	1451	0.34
68	B2	1614	1449	0.16
69	B2	1570	1410	0.20
70	B2	1553	1394	0.43
71	B2	1524	1369	1.37
72	B2	1439	1292	4.16
73	B2	1333	1197	9.67
74	B2	1190	1068	0.29
75	B2	1140	1023	0.00
76	B2	1131	1015	0.05
77	B2	1064	955	0.13
78	B2	961	863	1.60
79	B2	481	432	0.11
80	B2	418	375	0.04
81	B2	170	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64264.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 57709.2 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 HF/CEP-31G*

A	B	C
0.30918	0.01142	0.01122

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.285	-0.487
C3	0.000	-1.285	-0.487
C4	0.000	2.570	0.363
C5	0.000	-2.570	0.363
C6	0.000	3.857	-0.484
C7	0.000	-3.857	-0.484
C8	0.000	5.133	0.379
C9	0.000	-5.133	0.379
H10	0.876	0.000	1.017
H11	-0.876	0.000	1.017
H12	0.876	1.285	-1.142
H13	-0.876	1.285	-1.142
H14	-0.876	-1.285	-1.142
H15	0.876	-1.285	-1.142
H16	0.876	2.570	1.018
H17	-0.876	2.570	1.018
H18	-0.876	-2.570	1.018
H19	0.876	-2.570	1.018
H20	-0.876	3.860	-1.138
H21	0.876	3.860	-1.138
H22	0.876	-3.860	-1.138
H23	-0.876	-3.860	-1.138
H24	0.000	6.031	-0.243
H25	-0.882	5.171	1.022
H26	0.882	5.171	1.022
H27	0.000	-6.031	-0.243
H28	0.882	-5.171	1.022
H29	-0.882	-5.171	1.022

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		1.5403	1.5403	2.5696	2.5696	3.9482	3.9482	5.1329	5.1329	1.0940	1.0940	2.1640	2.1640	2.1640	2.1640	2.7932	2.7932	2.7932	2.7932	4.2331	4.2331	4.2331	4.2331	6.0612	5.2870	5.2870	6.0612	5.2870	5.2870
C2	1.5403		2.5702	1.5403	3.9473	2.5715	5.1417	3.9440	6.4762	2.1638	2.1638	1.0940	1.0940	2.7937	2.7937	2.1644	2.1644	4.2301	4.2301	2.7969	2.7969	5.2599	5.2599	4.7522	4.2610	4.2610	7.3202	6.6885	6.6885
C3	1.5403	2.5702		3.9473	1.5403	5.1417	2.5715	6.4762	3.9440	2.1638	2.1638	2.7937	2.7937	1.0940	1.0940	4.2301	4.2301	2.1644	2.1644	5.2599	5.2599	2.7969	2.7969	7.3202	6.6885	6.6885	4.7522	4.2610	4.2610
C4	2.5696	1.5403	3.9473		5.1392	1.5403	6.4817	2.5634	7.7025	2.7926	2.7926	2.1638	2.1638	4.2301	4.2301	1.0943	1.0943	5.2545	5.2545	2.1644	2.1644	6.6606	6.6606	3.5139	2.8249	2.8249	8.6219	7.8184	7.8184
C5	2.5696	3.9473	1.5403	5.1392		6.4817	1.5403	7.7025	2.5634	2.7926	2.7926	4.2301	4.2301	2.1638	2.1638	5.2545	5.2545	1.0943	1.0943	6.6606	6.6606	2.1644	2.1644	8.6219	7.8184	7.8184	3.5139	2.8249	2.8249
C6	3.9482	2.5715	5.1417	1.5403	6.4817		7.7132	1.5403	9.0307	4.2300	4.2300	2.7951	2.7951	5.2576	5.2576	2.1631	2.1631	6.6574	6.6574	1.0934	1.0934	7.7941	7.7941	2.1877	2.1849	2.1849	9.8905	9.1946	9.1946
C7	3.9482	5.1417	2.5715	6.4817	1.5403	7.7132		9.0307	1.5403	4.2300	4.2300	5.2576	5.2576	2.7951	2.7951	6.6574	6.6574	2.1631	2.1631	7.7941	7.7941	1.0934	1.0934	9.8905	9.1946	9.1946	2.1877	2.1849	2.1849
C8	5.1329	3.9440	6.4762	2.5634	7.7025	1.5403	9.0307		10.2658	5.2461	5.2461	4.2290	4.2290	6.6540	6.6540	2.7833	2.7833	7.7787	7.7787	2.1647	2.1647	9.1622	9.1622	1.0921	1.0929	1.0929	11.1812	10.3614	10.3614
C9	5.1329	6.4762	3.9440	7.7025	2.5634	9.0307	1.5403	10.2658		5.2461	5.2461	6.6540	6.6540	4.2290	4.2290	7.7787	7.7787	2.7833	2.7833	9.1622	9.1622	2.1647	2.1647	11.1812	10.3614	10.3614	1.0921	1.0929	1.0929
H10	1.0940	2.1638	2.1638	2.7926	2.7926	4.2300	4.2300	5.2461	5.2461		1.7524	2.5129	3.0636	3.0636	2.5129	2.5697	3.1104	3.1104	2.5697	4.7556	4.4209	4.4209	4.7556	6.2231	5.4617	5.1708	6.2231	5.1708	5.4617
H11	1.0940	2.1638	2.1638	2.7926	2.7926	4.2300	4.2300	5.2461	5.2461	1.7524		3.0636	2.5129	2.5129	3.0636	3.1104	2.5697	2.5697	3.1104	4.4209	4.7556	4.7556	4.4209	6.2231	5.1708	5.4617	6.2231	5.4617	5.1708
H12	2.1640	1.0940	2.7937	2.1638	4.2301	2.7951	5.2576	4.2290	6.6540	2.5129	3.0636		1.7525	3.1114	2.5709	2.5134	3.0641	4.7541	4.4193	3.1148	2.5750	5.1458	5.4361	4.9089	4.7828	4.4477	7.4234	6.8095	7.0329
H13	2.1640	1.0940	2.7937	2.1638	4.2301	2.7951	5.2576	4.2290	6.6540	3.0636	2.5129	1.7525		2.5709	3.1114	3.0641	2.5134	4.4193	4.7541	2.5750	3.1148	5.4361	5.1458	4.9089	4.4477	4.7828	7.4234	7.0329	6.8095
H14	2.1640	2.7937	1.0940	4.2301	2.1638	5.2576	2.7951	6.6540	4.2290	3.0636	2.5129	3.1114	2.5709		1.7525	4.7541	4.4193	2.5134	3.0641	5.1458	5.4361	3.1148	2.5750	7.4234	6.8095	7.0329	4.9089	4.7828	4.4477
H15	2.1640	2.7937	1.0940	4.2301	2.1638	5.2576	2.7951	6.6540	4.2290	2.5129	3.0636	2.5709	3.1114	1.7525		4.4193	4.7541	3.0641	2.5134	5.4361	5.1458	2.5750	3.1148	7.4234	7.0329	6.8095	4.9089	4.4477	4.7828
H16	2.7932	2.1644	4.2301	1.0943	5.2545	2.1631	6.6574	2.7833	7.7787	2.5697	3.1104	2.5134	3.0641	4.7541	4.4193		1.7524	5.4300	5.1395	3.0634	2.5126	6.7819	7.0047	3.7865	3.1398	2.6011	8.7367	7.7406	7.9378
H17	2.7932	2.1644	4.2301	1.0943	5.2545	2.1631	6.6574	2.7833	7.7787	3.1104	2.5697	3.0641	2.5134	4.4193	4.7541	1.7524		5.1395	5.4300	2.5126	3.0634	7.0047	6.7819	3.7865	2.6011	3.1398	8.7367	7.9378	7.7406
H18	2.7932	4.2301	2.1644	5.2545	1.0943	6.6574	2.1631	7.7787	2.7833	3.1104	2.5697	4.7541	4.4193	2.5134	3.0641	5.4300	5.1395		1.7524	6.7819	7.0047	3.0634	2.5126	8.7367	7.7406	7.9378	3.7865	3.1398	2.6011
H19	2.7932	4.2301	2.1644	5.2545	1.0943	6.6574	2.1631	7.7787	2.7833	2.5697	3.1104	4.4193	4.7541	3.0641	2.5134	5.1395	5.4300	1.7524		7.0047	6.7819	2.5126	3.0634	8.7367	7.9378	7.7406	3.7865	2.6011	3.1398
H20	4.2331	2.7969	5.2599	2.1644	6.6606	1.0934	7.7941	2.1647	9.1622	4.7556	4.4209	3.1148	2.5750	5.1458	5.4361	3.0634	2.5126	6.7819	7.0047		1.7525	7.9172	7.7208	2.5060	2.5263	3.0782	9.9704	9.4510	9.2859
H21	4.2331	2.7969	5.2599	2.1644	6.6606	1.0934	7.7941	2.1647	9.1622	4.4209	4.7556	2.5750	3.1148	5.4361	5.1458	2.5126	3.0634	7.0047	6.7819	1.7525		7.7208	7.9172	2.5060	3.0782	2.5263	9.9704	9.2859	9.4510
H22	4.2331	5.2599	2.7969	6.6606	2.1644	7.7941	1.0934	9.1622	2.1647	4.4209	4.7556	5.1458	5.4361	3.1148	2.5750	6.7819	7.0047	3.0634	2.5126	7.9172	7.7208		1.7525	9.9704	9.4510	9.2859	2.5060	2.5263	3.0782
H23	4.2331	5.2599	2.7969	6.6606	2.1644	7.7941	1.0934	9.1622	2.1647	4.7556	4.4209	5.4361	5.1458	2.5750	3.1148	7.0047	6.7819	2.5126	3.0634	7.7208	7.9172	1.7525		9.9704	9.2859	9.4510	2.5060	3.0782	2.5263
H24	6.0612	4.7522	7.3202	3.5139	8.6219	2.1877	9.8905	1.0921	11.1812	6.2231	6.2231	4.9089	4.9089	7.4234	7.4234	3.7865	3.7865	8.7367	8.7367	2.5060	2.5060	9.9704	9.9704		1.7660	1.7660	12.0620	11.3075	11.3075
H25	5.2870	4.2610	6.6885	2.8249	7.8184	2.1849	9.1946	1.0929	10.3614	5.4617	5.1708	4.7828	4.4477	6.8095	7.0329	3.1398	2.6011	7.7406	7.9378	2.5263	3.0782	9.4510	9.2859	1.7660		1.7649	11.3075	10.4911	10.3416
H26	5.2870	4.2610	6.6885	2.8249	7.8184	2.1849	9.1946	1.0929	10.3614	5.1708	5.4617	4.4477	4.7828	7.0329	6.8095	2.6011	3.1398	7.9378	7.7406	3.0782	2.5263	9.2859	9.4510	1.7660	1.7649		11.3075	10.3416	10.4911
H27	6.0612	7.3202	4.7522	8.6219	3.5139	9.8905	2.1877	11.1812	1.0921	6.2231	6.2231	7.4234	7.4234	4.9089	4.9089	8.7367	8.7367	3.7865	3.7865	9.9704	9.9704	2.5060	2.5060	12.0620	11.3075	11.3075		1.7660	1.7660
H28	5.2870	6.6885	4.2610	7.8184	2.8249	9.1946	2.1849	10.3614	1.0929	5.1708	5.4617	6.8095	7.0329	4.7828	4.4477	7.7406	7.9378	3.1398	2.6011	9.4510	9.2859	2.5263	3.0782	11.3075	10.4911	10.3416	1.7660		1.7649
H29	5.2870	6.6885	4.2610	7.8184	2.8249	9.1946	2.1849	10.3614	1.0929	5.4617	5.1708	7.0329	6.8095	4.4477	4.7828	7.9378	7.7406	2.6011	3.1398	9.2859	9.4510	3.0782	2.5263	11.3075	10.3416	10.4911	1.7660	1.7649

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.048		C1	C2	H12	109.290
C1	C2	H13	109.290		C1	C3	C5	113.048
C1	C3	H14	109.290		C1	C3	H15	109.290
C2	C1	C3	113.085		C2	C1	H10	109.275
C2	C1	H11	109.275		C2	C4	C6	113.178
C2	C4	H16	109.311		C2	C4	H17	109.311
C3	C1	H10	109.275		C3	C1	H11	109.275
C3	C5	C7	113.178		C3	C5	H18	109.311
C3	C5	H19	109.311		C4	C2	H12	109.279
C4	C2	H13	109.279		C4	C6	C8	112.630
C4	C6	H20	109.362		C4	C6	H21	109.362
C5	C3	H14	109.279		C5	C3	H15	109.279
C5	C7	C9	112.630		C5	C7	H22	109.362
C5	C7	H23	109.362		C6	C4	H16	109.209
C6	C4	H17	109.209		C6	C8	H24	111.283
C6	C8	H25	111.005		C6	C8	H26	111.005
C7	C5	H14	96.529		C7	C5	H15	96.529
C7	C9	H27	111.283		C7	C9	H28	111.005
C7	C9	H29	111.005		C8	C6	H20	109.386
C8	C6	H21	109.386		C9	C7	H22	109.386
C9	C7	H23	109.386		H10	C1	H11	106.437
H12	C2	H13	106.440		H14	C3	H15	106.440
H16	C4	H17	106.399		H18	C5	H19	106.399
H20	C6	H21	106.529		H22	C7	H23	106.529
H24	C8	H25	107.850		H24	C8	H26	107.850
H25	C8	H26	107.691		H27	C9	H28	107.850
H27	C9	H29	107.850		H28	C9	H29	107.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.157
2	C	-0.168
3	C	-0.168
4	C	-0.204
5	C	-0.204
6	C	-0.070
7	C	-0.070
8	C	-0.285
9	C	-0.285
10	H	0.071
11	H	0.071
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070
19	H	0.070
20	H	0.071
21	H	0.071
22	H	0.071
23	H	0.071
24	H	0.136
25	H	0.089
26	H	0.089
27	H	0.136
28	H	0.089
29	H	0.089

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	-0.075	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -59.758 0.000 0.000 y 0.000 -64.715 0.000 z 0.000 0.000 -62.552

Traceless   x y z x 3.875 0.000 0.000 y 0.000 -3.560 0.000 z 0.000 0.000 -0.315

Polar 3z2-r2 -0.631 x2-y2 4.956 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	11.566	0.000	0.000
y	0.000	17.492	0.000
z	0.000	0.000	12.212

<r²> (average value of r²) Ų

<r2>	748.327
(<r2>)1/2	27.356