All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-355.054557
Energy at 298.15K	-355.076136
HF Energy	-355.054557
Nuclear repulsion energy	443.244472

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 B3LYP/6-31G**

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	3110	2988	51.42
2	A1	3037	2918	40.36
3	A1	3028	2909	192.38
4	A1	3020	2902	7.50
5	A1	3011	2893	0.79
6	A1	3009	2891	1.44
7	A1	1531	1471	4.64
8	A1	1522	1462	0.78
9	A1	1508	1449	0.17
10	A1	1502	1443	0.00
11	A1	1499	1440	0.01
12	A1	1428	1372	1.50
13	A1	1417	1362	0.46
14	A1	1379	1325	0.09
15	A1	1294	1244	0.00
16	A1	1157	1112	0.66
17	A1	1073	1031	0.44
18	A1	1038	997	0.24
19	A1	1024	984	0.27
20	A1	898	863	0.87
21	A1	497	478	0.03
22	A1	290	279	0.03
23	A1	240	231	0.00
24	A1	62	59	0.00
25	A2	3105	2984	0.00
26	A2	3068	2947	0.00
27	A2	3048	2928	0.00
28	A2	3033	2914	0.00
29	A2	1514	1454	0.00
30	A2	1349	1296	0.00
31	A2	1333	1281	0.00
32	A2	1313	1262	0.00
33	A2	1236	1188	0.00
34	A2	1050	1009	0.00
35	A2	913	877	0.00
36	A2	783	753	0.00
37	A2	738	709	0.00
38	A2	247	237	0.00
39	A2	166	159	0.00
40	A2	103	99	0.00
41	A2	69	66	0.00
42	B1	3105	2984	132.06
43	B1	3076	2955	174.64
44	B1	3058	2938	2.94
45	B1	3039	2920	0.07
46	B1	3032	2913	0.03
47	B1	1514	1454	10.74
48	B1	1345	1293	0.11
49	B1	1337	1285	0.70
50	B1	1276	1226	0.01
51	B1	1213	1165	0.05
52	B1	986	948	0.44
53	B1	841	808	0.85
54	B1	749	720	1.35
55	B1	737	708	6.10
56	B1	246	237	0.00
57	B1	161	155	0.00
58	B1	121	116	0.00
59	B1	45	43	0.00
60	B2	3110	2988	34.40
61	B2	3037	2918	48.86
62	B2	3025	2907	0.12
63	B2	3013	2895	0.03
64	B2	3008	2890	0.01
65	B2	1527	1467	0.39
66	B2	1515	1456	0.65
67	B2	1503	1444	0.67
68	B2	1499	1440	0.11
69	B2	1428	1372	0.37
70	B2	1417	1361	0.25
71	B2	1406	1351	1.83
72	B2	1339	1287	2.98
73	B2	1247	1198	5.87
74	B2	1112	1068	3.52
75	B2	1070	1028	0.01
76	B2	1063	1021	0.00
77	B2	997	958	0.05
78	B2	903	868	2.16
79	B2	456	438	0.09
80	B2	396	381	0.04
81	B2	160	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60376.8 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 58010.0 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 B3LYP/6-31G**

A	B	C
0.31183	0.01145	0.01125

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.284	-0.479
C3	0.000	-1.284	-0.479
C4	0.000	2.567	0.361
C5	0.000	-2.567	0.361
C6	0.000	3.851	-0.478
C7	0.000	-3.851	-0.478
C8	0.000	5.127	0.369
C9	0.000	-5.127	0.369
H10	0.878	0.000	1.022
H11	-0.878	0.000	1.022
H12	0.878	1.284	-1.142
H13	-0.878	1.284	-1.142
H14	-0.878	-1.284	-1.142
H15	0.878	-1.284	-1.142
H16	0.878	2.567	1.023
H17	-0.878	2.567	1.023
H18	-0.878	-2.567	1.023
H19	0.878	-2.567	1.023
H20	-0.877	3.850	-1.139
H21	0.877	3.850	-1.139
H22	0.877	-3.850	-1.139
H23	-0.877	-3.850	-1.139
H24	0.000	6.025	-0.257
H25	-0.884	5.173	1.016
H26	0.884	5.173	1.016
H27	0.000	-6.025	-0.257
H28	0.884	-5.173	1.016
H29	-0.884	-5.173	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		1.5337	1.5337	2.5667	2.5667	3.9410	3.9410	5.1269	5.1269	1.0994	1.0994	2.1617	2.1617	2.1617	2.1617	2.7930	2.7930	2.7930	2.7930	4.2242	4.2242	4.2242	4.2242	6.0565	5.2884	5.2884	6.0565	5.2884	5.2884
C2	1.5337		2.5671	1.5335	3.9407	2.5673	5.1344	3.9359	6.4664	2.1617	2.1617	1.0994	1.0994	2.7927	2.7927	2.1622	2.1622	4.2257	4.2257	2.7918	2.7918	5.2500	5.2500	4.7466	4.2594	4.2594	7.3119	6.6858	6.6858
C3	1.5337	2.5671		3.9407	1.5335	5.1344	2.5673	6.4664	3.9359	2.1617	2.1617	2.7927	2.7927	1.0994	1.0994	4.2257	4.2257	2.1622	2.1622	5.2500	5.2500	2.7918	2.7918	7.3119	6.6858	6.6858	4.7466	4.2594	4.2594
C4	2.5667	1.5335	3.9407		5.1333	1.5337	6.4721	2.5602	7.6936	2.7921	2.7921	2.1616	2.1616	4.2251	4.2251	1.0995	1.0995	5.2505	5.2505	2.1603	2.1603	6.6482	6.6482	3.5130	2.8287	2.8287	8.6138	7.8171	7.8171
C5	2.5667	3.9407	1.5335	5.1333		6.4721	1.5337	7.6936	2.5602	2.7921	2.7921	4.2251	4.2251	2.1616	2.1616	5.2505	5.2505	1.0995	1.0995	6.6482	6.6482	2.1603	2.1603	8.6138	7.8171	7.8171	3.5130	2.8287	2.8287
C6	3.9410	2.5673	5.1344	1.5337	6.4721		7.7018	1.5317	9.0177	4.2250	4.2250	2.7930	2.7930	5.2511	5.2511	2.1610	2.1610	6.6496	6.6496	1.0985	1.0985	7.7793	7.7793	2.1853	2.1818	2.1818	9.8783	9.1890	9.1890
C7	3.9410	5.1344	2.5673	6.4721	1.5337	7.7018		9.0177	1.5317	4.2250	4.2250	5.2511	5.2511	2.7930	2.7930	6.6496	6.6496	2.1610	2.1610	7.7793	7.7793	1.0985	1.0985	9.8783	9.1890	9.1890	2.1853	2.1818	2.1818
C8	5.1269	3.9359	6.4664	2.5602	7.6936	1.5317	9.0177		10.2538	5.2423	5.2423	4.2217	4.2217	6.6444	6.6444	2.7835	2.7835	7.7717	7.7717	2.1621	2.1621	9.1454	9.1454	1.0949	1.0960	1.0960	11.1694	10.3576	10.3576
C9	5.1269	6.4664	3.9359	7.6936	2.5602	9.0177	1.5317	10.2538		5.2423	5.2423	6.6444	6.6444	4.2217	4.2217	7.7717	7.7717	2.7835	2.7835	9.1454	9.1454	2.1621	2.1621	11.1694	10.3576	10.3576	1.0949	1.0960	1.0960
H10	1.0994	2.1617	2.1617	2.7921	2.7921	4.2250	4.2250	5.2423	5.2423		1.7550	2.5161	3.0677	3.0677	2.5161	2.5674	3.1100	3.1100	2.5674	4.7516	4.4158	4.4158	4.7516	6.2215	5.4642	5.1727	6.2215	5.1727	5.4642
H11	1.0994	2.1617	2.1617	2.7921	2.7921	4.2250	4.2250	5.2423	5.2423	1.7550		3.0677	2.5161	2.5161	3.0677	3.1100	2.5674	2.5674	3.1100	4.4158	4.7516	4.7516	4.4158	6.2215	5.1727	5.4642	6.2215	5.4642	5.1727
H12	2.1617	1.0994	2.7927	2.1616	4.2251	2.7930	5.2511	4.2217	6.6444	2.5161	3.0677		1.7552	3.1100	2.5674	2.5166	3.0682	4.7536	4.4177	3.1092	2.5668	5.1341	5.4257	4.9023	4.7834	4.4474	7.4141	6.8074	7.0315
H13	2.1617	1.0994	2.7927	2.1616	4.2251	2.7930	5.2511	4.2217	6.6444	3.0677	2.5161	1.7552		2.5674	3.1100	3.0682	2.5166	4.4177	4.7536	2.5668	3.1092	5.4257	5.1341	4.9023	4.4474	4.7834	7.4141	7.0315	6.8074
H14	2.1617	2.7927	1.0994	4.2251	2.1616	5.2511	2.7930	6.6444	4.2217	3.0677	2.5161	3.1100	2.5674		1.7552	4.7536	4.4177	2.5166	3.0682	5.1341	5.4257	3.1092	2.5668	7.4141	6.8074	7.0315	4.9023	4.7834	4.4474
H15	2.1617	2.7927	1.0994	4.2251	2.1616	5.2511	2.7930	6.6444	4.2217	2.5161	3.0677	2.5674	3.1100	1.7552		4.4177	4.7536	3.0682	2.5166	5.4257	5.1341	2.5668	3.1092	7.4141	7.0315	6.8074	4.9023	4.4474	4.7834
H16	2.7930	2.1622	4.2257	1.0995	5.2505	2.1610	6.6496	2.7835	7.7717	2.5674	3.1100	2.5166	3.0682	4.7536	4.4177		1.7551	5.4265	5.1349	3.0660	2.5143	6.7723	6.9960	3.7898	3.1447	2.6052	8.7314	7.7401	7.9379
H17	2.7930	2.1622	4.2257	1.0995	5.2505	2.1610	6.6496	2.7835	7.7717	3.1100	2.5674	3.0682	2.5166	4.4177	4.7536	1.7551		5.1349	5.4265	2.5143	3.0660	6.9960	6.7723	3.7898	2.6052	3.1447	8.7314	7.9379	7.7401
H18	2.7930	4.2257	2.1622	5.2505	1.0995	6.6496	2.1610	7.7717	2.7835	3.1100	2.5674	4.7536	4.4177	2.5166	3.0682	5.4265	5.1349		1.7551	6.7723	6.9960	3.0660	2.5143	8.7314	7.7401	7.9379	3.7898	3.1447	2.6052
H19	2.7930	4.2257	2.1622	5.2505	1.0995	6.6496	2.1610	7.7717	2.7835	2.5674	3.1100	4.4177	4.7536	3.0682	2.5166	5.1349	5.4265	1.7551		6.9960	6.7723	2.5143	3.0660	8.7314	7.9379	7.7401	3.7898	2.6052	3.1447
H20	4.2242	2.7918	5.2500	2.1603	6.6482	1.0985	7.7793	2.1621	9.1454	4.7516	4.4158	3.1092	2.5668	5.1341	5.4257	3.0660	2.5143	6.7723	6.9960		1.7542	7.8982	7.7009	2.5053	2.5287	3.0813	9.9535	9.4426	9.2770
H21	4.2242	2.7918	5.2500	2.1603	6.6482	1.0985	7.7793	2.1621	9.1454	4.4158	4.7516	2.5668	3.1092	5.4257	5.1341	2.5143	3.0660	6.9960	6.7723	1.7542		7.7009	7.8982	2.5053	3.0813	2.5287	9.9535	9.2770	9.4426
H22	4.2242	5.2500	2.7918	6.6482	2.1603	7.7793	1.0985	9.1454	2.1621	4.4158	4.7516	5.1341	5.4257	3.1092	2.5668	6.7723	6.9960	3.0660	2.5143	7.8982	7.7009		1.7542	9.9535	9.4426	9.2770	2.5053	2.5287	3.0813
H23	4.2242	5.2500	2.7918	6.6482	2.1603	7.7793	1.0985	9.1454	2.1621	4.7516	4.4158	5.4257	5.1341	2.5668	3.1092	6.9960	6.7723	2.5143	3.0660	7.7009	7.8982	1.7542		9.9535	9.2770	9.4426	2.5053	3.0813	2.5287
H24	6.0565	4.7466	7.3119	3.5130	8.6138	2.1853	9.8783	1.0949	11.1694	6.2215	6.2215	4.9023	4.9023	7.4141	7.4141	3.7898	3.7898	8.7314	8.7314	2.5053	2.5053	9.9535	9.9535		1.7686	1.7686	12.0499	11.3043	11.3043
H25	5.2884	4.2594	6.6858	2.8287	7.8171	2.1818	9.1890	1.0960	10.3576	5.4642	5.1727	4.7834	4.4474	6.8074	7.0315	3.1447	2.6052	7.7401	7.9379	2.5287	3.0813	9.4426	9.2770	1.7686		1.7672	11.3043	10.4952	10.3453
H26	5.2884	4.2594	6.6858	2.8287	7.8171	2.1818	9.1890	1.0960	10.3576	5.1727	5.4642	4.4474	4.7834	7.0315	6.8074	2.6052	3.1447	7.9379	7.7401	3.0813	2.5287	9.2770	9.4426	1.7686	1.7672		11.3043	10.3453	10.4952
H27	6.0565	7.3119	4.7466	8.6138	3.5130	9.8783	2.1853	11.1694	1.0949	6.2215	6.2215	7.4141	7.4141	4.9023	4.9023	8.7314	8.7314	3.7898	3.7898	9.9535	9.9535	2.5053	2.5053	12.0499	11.3043	11.3043		1.7686	1.7686
H28	5.2884	6.6858	4.2594	7.8171	2.8287	9.1890	2.1818	10.3576	1.0960	5.1727	5.4642	6.8074	7.0315	4.7834	4.4474	7.7401	7.9379	3.1447	2.6052	9.4426	9.2770	2.5287	3.0813	11.3043	10.4952	10.3453	1.7686		1.7672
H29	5.2884	6.6858	4.2594	7.8171	2.8287	9.1890	2.1818	10.3576	1.0960	5.4642	5.1727	7.0315	6.8074	4.4474	4.7834	7.9379	7.7401	2.6052	3.1447	9.2770	9.4426	3.0813	2.5287	11.3043	10.3453	10.4952	1.7686	1.7672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.609		C1	C2	H12	109.258
C1	C2	H13	109.258		C1	C3	C5	113.609
C1	C3	H14	109.258		C1	C3	H15	109.258
C2	C1	C3	113.629		C2	C1	H10	109.252
C2	C1	H11	109.252		C2	C4	C6	113.654
C2	C4	H16	109.301		C2	C4	H17	109.301
C3	C1	H10	109.252		C3	C1	H11	109.252
C3	C5	C7	113.654		C3	C5	H18	109.301
C3	C5	H19	109.301		C4	C2	H12	109.254
C4	C2	H13	109.254		C4	C6	C8	113.275
C4	C6	H20	109.197		C4	C6	H21	109.197
C5	C3	H14	109.254		C5	C3	H15	109.254
C5	C7	C9	113.275		C5	C7	H22	109.197
C5	C7	H23	109.197		C6	C4	H16	109.196
C6	C4	H17	109.196		C6	C8	H24	111.522
C6	C8	H25	111.177		C6	C8	H26	111.177
C7	C5	H14	96.724		C7	C5	H15	96.724
C7	C9	H27	111.522		C7	C9	H28	111.177
C7	C9	H29	111.177		C8	C6	H20	109.475
C8	C6	H21	109.475		C9	C7	H22	109.475
C9	C7	H23	109.475		H10	C1	H11	105.915
H12	C2	H13	105.921		H14	C3	H15	105.921
H16	C4	H17	105.904		H18	C5	H19	105.904
H20	C6	H21	105.961		H22	C7	H23	105.961
H24	C8	H25	107.658		H24	C8	H26	107.658
H25	C8	H26	107.457		H27	C9	H28	107.658
H27	C9	H29	107.658		H28	C9	H29	107.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.175
2	C	-0.174
3	C	-0.174
4	C	-0.165
5	C	-0.165
6	C	-0.174
7	C	-0.174
8	C	-0.317
9	C	-0.317
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.087
17	H	0.087
18	H	0.087
19	H	0.087
20	H	0.091
21	H	0.091
22	H	0.091
23	H	0.091
24	H	0.099
25	H	0.101
26	H	0.101
27	H	0.099
28	H	0.101
29	H	0.101

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	-0.048	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.412 0.000 0.000 y 0.000 -62.569 0.000 z 0.000 0.000 -61.860

Traceless   x y z x 1.802 0.000 0.000 y 0.000 -1.433 0.000 z 0.000 0.000 -0.369

Polar 3z2-r2 -0.738 x2-y2 2.157 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	12.733	0.000	0.000
y	0.000	18.711	0.000
z	0.000	0.000	13.101

<r²> (average value of r²) Ų

<r2>	946.881
(<r2>)1/2	30.771