All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-354.857870
Energy at 298.15K	-354.879399
HF Energy	-354.857870
Nuclear repulsion energy	446.626593

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 B1B95/6-311G*

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	3129	2999	57.91
2	A1	3054	2927	49.98
3	A1	3048	2922	208.22
4	A1	3041	2915	17.55
5	A1	3031	2906	1.86
6	A1	3031	2905	0.92
7	A1	1529	1465	19.42
8	A1	1522	1459	0.01
9	A1	1508	1446	0.00
10	A1	1500	1437	0.00
11	A1	1496	1434	0.00
12	A1	1424	1366	4.58
13	A1	1420	1361	0.14
14	A1	1373	1316	0.02
15	A1	1287	1234	0.00
16	A1	1169	1120	0.66
17	A1	1097	1051	0.73
18	A1	1063	1019	0.46
19	A1	1038	995	0.21
20	A1	910	872	1.23
21	A1	491	471	0.02
22	A1	284	272	0.00
23	A1	242	232	0.00
24	A1	59	57	0.00
25	A2	3124	2994	0.00
26	A2	3090	2962	0.00
27	A2	3071	2943	0.00
28	A2	3053	2927	0.00
29	A2	1517	1454	0.00
30	A2	1356	1300	0.00
31	A2	1339	1283	0.00
32	A2	1317	1263	0.00
33	A2	1234	1183	0.00
34	A2	1052	1009	0.00
35	A2	910	873	0.00
36	A2	776	744	0.00
37	A2	729	699	0.00
38	A2	241	231	0.00
39	A2	161	155	0.00
40	A2	101	97	0.00
41	A2	66	63	0.00
42	B1	3124	2995	157.72
43	B1	3097	2969	182.99
44	B1	3081	2953	2.50
45	B1	3060	2934	0.15
46	B1	3050	2924	0.05
47	B1	1517	1454	18.76
48	B1	1352	1296	0.22
49	B1	1343	1288	1.02
50	B1	1277	1224	0.03
51	B1	1208	1158	0.05
52	B1	986	946	0.48
53	B1	836	801	0.93
54	B1	741	710	1.67
55	B1	729	699	7.14
56	B1	240	230	0.00
57	B1	157	151	0.00
58	B1	117	112	0.00
59	B1	44	42	0.00
60	B2	3129	2999	39.19
61	B2	3053	2927	55.84
62	B2	3047	2921	0.03
63	B2	3035	2909	0.07
64	B2	3029	2904	0.00
65	B2	1527	1464	1.62
66	B2	1515	1452	1.22
67	B2	1502	1440	0.51
68	B2	1496	1434	0.01
69	B2	1426	1367	2.82
70	B2	1421	1362	1.58
71	B2	1404	1346	0.43
72	B2	1332	1276	0.78
73	B2	1243	1191	0.23
74	B2	1118	1072	6.29
75	B2	1094	1049	0.05
76	B2	1086	1042	0.03
77	B2	1024	982	0.08
78	B2	910	873	3.20
79	B2	454	435	0.10
80	B2	391	374	0.02
81	B2	154	148	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60614.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 58104.6 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 B1B95/6-311G*

A	B	C
0.31449	0.01166	0.01146

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.272	-0.477
C3	0.000	-1.272	-0.477
C4	0.000	2.543	0.357
C5	0.000	-2.543	0.357
C6	0.000	3.816	-0.475
C7	0.000	-3.816	-0.475
C8	0.000	5.079	0.369
C9	0.000	-5.079	0.369
H10	0.874	0.000	1.018
H11	-0.874	0.000	1.018
H12	0.874	1.272	-1.138
H13	-0.874	1.272	-1.138
H14	-0.874	-1.272	-1.138
H15	0.874	-1.272	-1.138
H16	0.874	2.543	1.019
H17	-0.874	2.543	1.019
H18	-0.874	-2.543	1.019
H19	0.874	-2.543	1.019
H20	-0.873	3.815	-1.135
H21	0.873	3.815	-1.135
H22	0.873	-3.815	-1.135
H23	-0.873	-3.815	-1.135
H24	0.000	5.978	-0.249
H25	-0.880	5.124	1.014
H26	0.880	5.124	1.014
H27	0.000	-5.978	-0.249
H28	0.880	-5.124	1.014
H29	-0.880	-5.124	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		1.5209	1.5209	2.5430	2.5430	3.9057	3.9057	5.0794	5.0794	1.0956	1.0956	2.1487	2.1487	2.1487	2.1487	2.7696	2.7696	2.7696	2.7696	4.1886	4.1886	4.1886	4.1886	6.0090	5.2402	5.2402	6.0090	5.2402	5.2402
C2	1.5209		2.5436	1.5208	3.9051	2.5443	5.0878	3.9005	6.4073	2.1486	2.1486	1.0957	1.0957	2.7697	2.7697	2.1491	2.1491	4.1901	4.1901	2.7684	2.7684	5.2031	5.2031	4.7122	4.2234	4.2234	7.2538	6.6259	6.6259
C3	1.5209	2.5436		3.9051	1.5208	5.0878	2.5443	6.4073	3.9005	2.1486	2.1486	2.7697	2.7697	1.0957	1.0957	4.1901	4.1901	2.1491	2.1491	5.2031	5.2031	2.7684	2.7684	7.2538	6.6259	6.6259	4.7122	4.2234	4.2234
C4	2.5430	1.5208	3.9051		5.0861	1.5212	6.4134	2.5363	7.6224	2.7689	2.7689	2.1485	2.1485	4.1899	4.1899	1.0958	1.0958	5.2032	5.2032	2.1469	2.1469	6.5891	6.5891	3.4885	2.8046	2.8046	8.5430	7.7450	7.7450
C5	2.5430	3.9051	1.5208	5.0861		6.4134	1.5212	7.6224	2.5363	2.7689	2.7689	4.1899	4.1899	2.1485	2.1485	5.2032	5.2032	1.0958	1.0958	6.5891	6.5891	2.1469	2.1469	8.5430	7.7450	7.7450	3.4885	2.8046	2.8046
C6	3.9057	2.5443	5.0878	1.5212	6.4134		7.6321	1.5195	8.9354	4.1899	4.1899	2.7704	2.7704	5.2049	5.2049	2.1483	2.1483	6.5908	6.5908	1.0946	1.0946	7.7092	7.7092	2.1742	2.1688	2.1688	9.7971	9.1057	9.1057
C7	3.9057	5.0878	2.5443	6.4134	1.5212	7.6321		8.9354	1.5195	4.1899	4.1899	5.2049	5.2049	2.7704	2.7704	6.5908	6.5908	2.1483	2.1483	7.7092	7.7092	1.0946	1.0946	9.7971	9.1057	9.1057	2.1742	2.1688	2.1688
C8	5.0794	3.9005	6.4073	2.5363	7.6224	1.5195	8.9354		10.1587	5.1946	5.1946	4.1870	4.1870	6.5860	6.5860	2.7598	2.7598	7.7001	7.7001	2.1504	2.1504	9.0629	9.0629	1.0909	1.0920	1.0920	11.0750	10.2613	10.2613
C9	5.0794	6.4073	3.9005	7.6224	2.5363	8.9354	1.5195	10.1587		5.1946	5.1946	6.5860	6.5860	4.1870	4.1870	7.7001	7.7001	2.7598	2.7598	9.0629	9.0629	2.1504	2.1504	11.0750	10.2613	10.2613	1.0909	1.0920	1.0920
H10	1.0956	2.1486	2.1486	2.7689	2.7689	4.1899	4.1899	5.1946	5.1946		1.7474	2.5034	3.0530	3.0530	2.5034	2.5434	3.0859	3.0859	2.5434	4.7163	4.3808	4.3808	4.7163	6.1733	5.4155	5.1238	6.1733	5.1238	5.4155
H11	1.0956	2.1486	2.1486	2.7689	2.7689	4.1899	4.1899	5.1946	5.1946	1.7474		3.0530	2.5034	2.5034	3.0530	3.0859	2.5434	2.5434	3.0859	4.3808	4.7163	4.7163	4.3808	6.1733	5.1238	5.4155	6.1733	5.4155	5.1238
H12	2.1487	1.0957	2.7697	2.1485	4.1899	2.7704	5.2049	4.1870	6.5860	2.5034	3.0530		1.7476	3.0865	2.5440	2.5039	3.0534	4.7185	4.3830	3.0853	2.5431	5.0871	5.3787	4.8688	4.7482	4.4125	7.3569	6.7484	6.9725
H13	2.1487	1.0957	2.7697	2.1485	4.1899	2.7704	5.2049	4.1870	6.5860	3.0530	2.5034	1.7476		2.5440	3.0865	3.0534	2.5039	4.3830	4.7185	2.5431	3.0853	5.3787	5.0871	4.8688	4.4125	4.7482	7.3569	6.9725	6.7484
H14	2.1487	2.7697	1.0957	4.1899	2.1485	5.2049	2.7704	6.5860	4.1870	3.0530	2.5034	3.0865	2.5440		1.7476	4.7185	4.3830	2.5039	3.0534	5.0871	5.3787	3.0853	2.5431	7.3569	6.7484	6.9725	4.8688	4.7482	4.4125
H15	2.1487	2.7697	1.0957	4.1899	2.1485	5.2049	2.7704	6.5860	4.1870	2.5034	3.0530	2.5440	3.0865	1.7476		4.3830	4.7185	3.0534	2.5039	5.3787	5.0871	2.5431	3.0853	7.3569	6.9725	6.7484	4.8688	4.4125	4.7482
H16	2.7696	2.1491	4.1901	1.0958	5.2032	2.1483	6.5908	2.7598	7.7001	2.5434	3.0859	2.5039	3.0534	4.7185	4.3830		1.7474	5.3786	5.0869	3.0511	2.5015	6.7135	6.9371	3.7642	3.1198	2.5803	8.6598	7.6672	7.8652
H17	2.7696	2.1491	4.1901	1.0958	5.2032	2.1483	6.5908	2.7598	7.7001	3.0859	2.5434	3.0534	2.5039	4.3830	4.7185	1.7474		5.0869	5.3786	2.5015	3.0511	6.9371	6.7135	3.7642	2.5803	3.1198	8.6598	7.8652	7.6672
H18	2.7696	4.1901	2.1491	5.2032	1.0958	6.5908	2.1483	7.7001	2.7598	3.0859	2.5434	4.7185	4.3830	2.5039	3.0534	5.3786	5.0869		1.7474	6.7135	6.9371	3.0511	2.5015	8.6598	7.6672	7.8652	3.7642	3.1198	2.5803
H19	2.7696	4.1901	2.1491	5.2032	1.0958	6.5908	2.1483	7.7001	2.7598	2.5434	3.0859	4.3830	4.7185	3.0534	2.5039	5.0869	5.3786	1.7474		6.9371	6.7135	2.5015	3.0511	8.6598	7.8652	7.6672	3.7642	2.5803	3.1198
H20	4.1886	2.7684	5.2031	2.1469	6.5891	1.0946	7.7092	2.1504	9.0629	4.7163	4.3808	3.0853	2.5431	5.0871	5.3787	3.0511	2.5015	6.7135	6.9371		1.7465	7.8275	7.6302	2.4957	2.5168	3.0671	9.8723	9.3594	9.1938
H21	4.1886	2.7684	5.2031	2.1469	6.5891	1.0946	7.7092	2.1504	9.0629	4.3808	4.7163	2.5431	3.0853	5.3787	5.0871	2.5015	3.0511	6.9371	6.7135	1.7465		7.6302	7.8275	2.4957	3.0671	2.5168	9.8723	9.1938	9.3594
H22	4.1886	5.2031	2.7684	6.5891	2.1469	7.7092	1.0946	9.0629	2.1504	4.3808	4.7163	5.0871	5.3787	3.0853	2.5431	6.7135	6.9371	3.0511	2.5015	7.8275	7.6302		1.7465	9.8723	9.3594	9.1938	2.4957	2.5168	3.0671
H23	4.1886	5.2031	2.7684	6.5891	2.1469	7.7092	1.0946	9.0629	2.1504	4.7163	4.3808	5.3787	5.0871	2.5431	3.0853	6.9371	6.7135	2.5015	3.0511	7.6302	7.8275	1.7465		9.8723	9.1938	9.3594	2.4957	3.0671	2.5168
H24	6.0090	4.7122	7.2538	3.4885	8.5430	2.1742	9.7971	1.0909	11.0750	6.1733	6.1733	4.8688	4.8688	7.3569	7.3569	3.7642	3.7642	8.6598	8.6598	2.4957	2.4957	9.8723	9.8723		1.7607	1.7607	11.9569	11.2084	11.2084
H25	5.2402	4.2234	6.6259	2.8046	7.7450	2.1688	9.1057	1.0920	10.2613	5.4155	5.1238	4.7482	4.4125	6.7484	6.9725	3.1198	2.5803	7.6672	7.8652	2.5168	3.0671	9.3594	9.1938	1.7607		1.7596	11.2084	10.3975	10.2475
H26	5.2402	4.2234	6.6259	2.8046	7.7450	2.1688	9.1057	1.0920	10.2613	5.1238	5.4155	4.4125	4.7482	6.9725	6.7484	2.5803	3.1198	7.8652	7.6672	3.0671	2.5168	9.1938	9.3594	1.7607	1.7596		11.2084	10.2475	10.3975
H27	6.0090	7.2538	4.7122	8.5430	3.4885	9.7971	2.1742	11.0750	1.0909	6.1733	6.1733	7.3569	7.3569	4.8688	4.8688	8.6598	8.6598	3.7642	3.7642	9.8723	9.8723	2.4957	2.4957	11.9569	11.2084	11.2084		1.7607	1.7607
H28	5.2402	6.6259	4.2234	7.7450	2.8046	9.1057	2.1688	10.2613	1.0920	5.1238	5.4155	6.7484	6.9725	4.7482	4.4125	7.6672	7.8652	3.1198	2.5803	9.3594	9.1938	2.5168	3.0671	11.2084	10.3975	10.2475	1.7607		1.7596
H29	5.2402	6.6259	4.2234	7.7450	2.8046	9.1057	2.1688	10.2613	1.0920	5.4155	5.1238	6.9725	6.7484	4.4125	4.7482	7.8652	7.6672	2.5803	3.1198	9.1938	9.3594	3.0671	2.5168	11.2084	10.2475	10.3975	1.7607	1.7596

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.454		C1	C2	H12	109.332
C1	C2	H13	109.332		C1	C3	C5	113.454
C1	C3	H14	109.332		C1	C3	H15	109.332
C2	C1	C3	113.483		C2	C1	H10	109.324
C2	C1	H11	109.324		C2	C4	C6	113.521
C2	C4	H16	109.364		C2	C4	H17	109.364
C3	C1	H10	109.324		C3	C1	H11	109.324
C3	C5	C7	113.521		C3	C5	H18	109.364
C3	C5	H19	109.364		C4	C2	H12	109.326
C4	C2	H13	109.326		C4	C6	C8	113.051
C4	C6	H20	109.230		C4	C6	H21	109.230
C5	C3	H14	109.326		C5	C3	H15	109.326
C5	C7	C9	113.051		C5	C7	H22	109.230
C5	C7	H23	109.230		C6	C4	H16	109.274
C6	C4	H17	109.274		C6	C8	H24	111.747
C6	C8	H25	111.238		C6	C8	H26	111.238
C7	C5	H14	96.544		C7	C5	H15	96.544
C7	C9	H27	111.747		C7	C9	H28	111.238
C7	C9	H29	111.238		C8	C6	H20	109.620
C8	C6	H21	109.620		C9	C7	H22	109.620
C9	C7	H23	109.620		H10	C1	H11	105.775
H12	C2	H13	105.785		H14	C3	H15	105.785
H16	C4	H17	105.752		H18	C5	H19	105.752
H20	C6	H21	105.832		H22	C7	H23	105.832
H24	C8	H25	107.528		H24	C8	H26	107.528
H25	C8	H26	107.345		H27	C9	H28	107.528
H27	C9	H29	107.528		H28	C9	H29	107.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.426
2	C	-0.426
3	C	-0.426
4	C	-0.424
5	C	-0.424
6	C	-0.431
7	C	-0.431
8	C	-0.646
9	C	-0.646
10	H	0.214
11	H	0.214
12	H	0.213
13	H	0.213
14	H	0.213
15	H	0.213
16	H	0.212
17	H	0.212
18	H	0.212
19	H	0.212
20	H	0.213
21	H	0.213
22	H	0.213
23	H	0.213
24	H	0.219
25	H	0.215
26	H	0.215
27	H	0.219
28	H	0.215
29	H	0.215

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 -60.623 0.000 0.000 y 0.000 -63.680 0.000 z 0.000 0.000 -62.836

Traceless   x y z x 2.635 0.000 0.000 y 0.000 -1.951 0.000 z 0.000 0.000 -0.685

Polar 3z2-r2 -1.369 x2-y2 3.057 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	13.239	0.000	0.000
y	0.000	19.445	0.000
z	0.000	0.000	14.035

<r²> (average value of r²) Ų

<r2>	931.340
(<r2>)1/2	30.518