All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-354.518542
Energy at 298.15K	-354.539810
HF Energy	-354.518542
Nuclear repulsion energy	442.216871

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 PBEPBEultrafine/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	3059	3017	41.51
2	A1	2977	2936	34.68
3	A1	2964	2924	173.34
4	A1	2957	2916	22.29
5	A1	2946	2906	2.23
6	A1	2945	2905	0.20
7	A1	1477	1457	7.11
8	A1	1470	1450	0.20
9	A1	1456	1436	0.02
10	A1	1449	1429	0.00
11	A1	1445	1425	0.00
12	A1	1375	1356	2.10
13	A1	1365	1346	0.50
14	A1	1326	1308	0.05
15	A1	1243	1226	0.00
16	A1	1128	1113	0.74
17	A1	1059	1045	0.58
18	A1	1027	1013	0.29
19	A1	1001	988	0.33
20	A1	881	869	1.33
21	A1	483	477	0.05
22	A1	282	278	0.03
23	A1	236	233	0.01
24	A1	60	59	0.00
25	A2	3052	3010	0.00
26	A2	3010	2968	0.00
27	A2	2991	2950	0.00
28	A2	2975	2934	0.00
29	A2	1465	1444	0.00
30	A2	1301	1284	0.00
31	A2	1286	1268	0.00
32	A2	1268	1250	0.00
33	A2	1192	1176	0.00
34	A2	1013	999	0.00
35	A2	880	868	0.00
36	A2	756	746	0.00
37	A2	716	707	0.00
38	A2	246	243	0.00
39	A2	159	157	0.00
40	A2	96	95	0.00
41	A2	58	58	0.00
42	B1	3052	3010	100.39
43	B1	3016	2974	168.09
44	B1	3001	2960	1.18
45	B1	2981	2941	0.17
46	B1	2971	2931	0.03
47	B1	1465	1444	12.71
48	B1	1297	1280	0.16
49	B1	1291	1273	0.69
50	B1	1231	1214	0.00
51	B1	1169	1153	0.10
52	B1	951	938	0.65
53	B1	811	800	1.18
54	B1	726	716	1.91
55	B1	716	706	8.38
56	B1	246	243	0.00
57	B1	153	151	0.00
58	B1	115	113	0.00
59	B1	39	38	0.00
60	B2	3059	3017	30.35
61	B2	2977	2936	47.81
62	B2	2963	2922	0.21
63	B2	2950	2910	0.00
64	B2	2944	2904	0.05
65	B2	1475	1455	0.84
66	B2	1463	1443	0.78
67	B2	1450	1430	0.60
68	B2	1445	1425	0.05
69	B2	1375	1357	0.88
70	B2	1363	1345	0.36
71	B2	1354	1335	1.69
72	B2	1287	1269	2.56
73	B2	1199	1182	4.13
74	B2	1080	1065	5.07
75	B2	1056	1042	0.06
76	B2	1050	1036	0.05
77	B2	987	974	0.05
78	B2	883	871	3.15
79	B2	445	439	0.11
80	B2	386	380	0.03
81	B2	155	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 58825.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 58019.7 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 PBEPBEultrafine/6-31G**

A	B	C
0.30949	0.01142	0.01122

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

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

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	2.570	0.361
C5	0.000	-2.570	0.361
C6	0.000	3.855	-0.479
C7	0.000	-3.855	-0.479
C8	0.000	5.132	0.369
C9	0.000	-5.132	0.369
H10	0.883	0.000	1.029
H11	-0.883	0.000	1.029
H12	0.883	1.285	-1.147
H13	-0.883	1.285	-1.147
H14	-0.883	-1.285	-1.147
H15	0.883	-1.285	-1.147
H16	0.883	2.571	1.029
H17	-0.883	2.571	1.029
H18	-0.883	-2.571	1.029
H19	0.883	-2.571	1.029
H20	-0.883	3.853	-1.146
H21	0.883	3.853	-1.146
H22	0.883	-3.853	-1.146
H23	-0.883	-3.853	-1.146
H24	0.000	6.038	-0.260
H25	-0.889	5.178	1.021
H26	0.889	5.178	1.021
H27	0.000	-6.038	-0.260
H28	0.889	-5.178	1.021
H29	-0.889	-5.178	1.021

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		1.5349	1.5349	2.5699	2.5699	3.9455	3.9455	5.1323	5.1323	1.1076	1.1076	2.1690	2.1690	2.1690	2.1690	2.7994	2.7994	2.7994	2.7994	4.2303	4.2303	4.2303	4.2303	6.0698	5.2953	5.2953	6.0698	5.2953	5.2953
C2	1.5349		2.5698	1.5348	3.9451	2.5702	5.1401	3.9396	6.4729	2.1691	2.1691	1.1076	1.1076	2.7983	2.7983	2.1697	2.1697	4.2334	4.2334	2.7963	2.7963	5.2556	5.2556	4.7581	4.2657	4.2657	7.3261	6.6941	6.6941
C3	1.5349	2.5698		3.9451	1.5348	5.1401	2.5702	6.4729	3.9396	2.1691	2.1691	2.7983	2.7983	1.1076	1.1076	4.2334	4.2334	2.1697	2.1697	5.2556	5.2556	2.7963	2.7963	7.3261	6.6941	6.6941	4.7581	4.2657	4.2657
C4	2.5699	1.5348	3.9451		5.1398	1.5350	6.4796	2.5624	7.7022	2.7985	2.7985	2.1689	2.1689	4.2322	4.2322	1.1077	1.1077	5.2589	5.2589	2.1669	2.1669	6.6559	6.6559	3.5231	2.8337	2.8337	8.6302	7.8269	7.8269
C5	2.5699	3.9451	1.5348	5.1398		6.4796	1.5350	7.7022	2.5624	2.7985	2.7985	4.2322	4.2322	2.1689	2.1689	5.2589	5.2589	1.1077	1.1077	6.6559	6.6559	2.1669	2.1669	8.6302	7.8269	7.8269	3.5231	2.8337	2.8337
C6	3.9455	2.5702	5.1401	1.5350	6.4796		7.7103	1.5327	9.0273	4.2328	4.2328	2.7988	2.7988	5.2579	5.2579	2.1686	2.1686	6.6596	6.6596	1.1066	1.1066	7.7870	7.7870	2.1938	2.1885	2.1885	9.8955	9.2001	9.2001
C7	3.9455	5.1401	2.5702	6.4796	1.5350	7.7103		9.0273	1.5327	4.2328	4.2328	5.2579	5.2579	2.7988	2.7988	6.6596	6.6596	2.1686	2.1686	7.7870	7.7870	1.1066	1.1066	9.8955	9.2001	9.2001	2.1938	2.1885	2.1885
C8	5.1323	3.9396	6.4729	2.5624	7.7022	1.5327	9.0273		10.2647	5.2495	5.2495	4.2285	4.2285	6.6526	6.6526	2.7887	2.7887	7.7819	7.7819	2.1703	2.1703	9.1546	9.1546	1.1023	1.1035	1.1035	11.1879	10.3694	10.3694
C9	5.1323	6.4729	3.9396	7.7022	2.5624	9.0273	1.5327	10.2647		5.2495	5.2495	6.6526	6.6526	4.2285	4.2285	7.7819	7.7819	2.7887	2.7887	9.1546	9.1546	2.1703	2.1703	11.1879	10.3694	10.3694	1.1023	1.1035	1.1035
H10	1.1076	2.1691	2.1691	2.7985	2.7985	4.2328	4.2328	5.2495	5.2495		1.7666	2.5271	3.0834	3.0834	2.5271	2.5710	3.1195	3.1195	2.5710	4.7640	4.4246	4.4246	4.7640	6.2369	5.4732	5.1783	6.2369	5.1783	5.4732
H11	1.1076	2.1691	2.1691	2.7985	2.7985	4.2328	4.2328	5.2495	5.2495	1.7666		3.0834	2.5271	2.5271	3.0834	3.1195	2.5710	2.5710	3.1195	4.4246	4.7640	4.7640	4.4246	6.2369	5.1783	5.4732	6.2369	5.4732	5.1783
H12	2.1690	1.1076	2.7983	2.1689	4.2322	2.7988	5.2579	4.2285	6.6526	2.5271	3.0834		1.7666	3.1184	2.5697	2.5277	3.0838	4.7669	4.4275	3.1167	2.5680	5.1377	5.4328	4.9152	4.7957	4.4561	7.4290	6.8169	7.0435
H13	2.1690	1.1076	2.7983	2.1689	4.2322	2.7988	5.2579	4.2285	6.6526	3.0834	2.5271	1.7666		2.5697	3.1184	3.0838	2.5277	4.4275	4.7669	2.5680	3.1167	5.4328	5.1377	4.9152	4.4561	4.7957	7.4290	7.0435	6.8169
H14	2.1690	2.7983	1.1076	4.2322	2.1689	5.2579	2.7988	6.6526	4.2285	3.0834	2.5271	3.1184	2.5697		1.7666	4.7669	4.4275	2.5277	3.0838	5.1377	5.4328	3.1167	2.5680	7.4290	6.8169	7.0435	4.9152	4.7957	4.4561
H15	2.1690	2.7983	1.1076	4.2322	2.1689	5.2579	2.7988	6.6526	4.2285	2.5271	3.0834	2.5697	3.1184	1.7666		4.4275	4.7669	3.0838	2.5277	5.4328	5.1377	2.5680	3.1167	7.4290	7.0435	6.8169	4.9152	4.4561	4.7957
H16	2.7994	2.1697	4.2334	1.1077	5.2589	2.1686	6.6596	2.7887	7.7819	2.5710	3.1195	2.5277	3.0838	4.7669	4.4275		1.7666	5.4371	5.1421	3.0811	2.5247	6.7822	7.0083	3.8028	3.1526	2.6072	8.7497	7.7493	7.9494
H17	2.7994	2.1697	4.2334	1.1077	5.2589	2.1686	6.6596	2.7887	7.7819	3.1195	2.5710	3.0838	2.5277	4.4275	4.7669	1.7666		5.1421	5.4371	2.5247	3.0811	7.0083	6.7822	3.8028	2.6072	3.1526	8.7497	7.9494	7.7493
H18	2.7994	4.2334	2.1697	5.2589	1.1077	6.6596	2.1686	7.7819	2.7887	3.1195	2.5710	4.7669	4.4275	2.5277	3.0838	5.4371	5.1421		1.7666	6.7822	7.0083	3.0811	2.5247	8.7497	7.7493	7.9494	3.8028	3.1526	2.6072
H19	2.7994	4.2334	2.1697	5.2589	1.1077	6.6596	2.1686	7.7819	2.7887	2.5710	3.1195	4.4275	4.7669	3.0838	2.5277	5.1421	5.4371	1.7666		7.0083	6.7822	2.5247	3.0811	8.7497	7.9494	7.7493	3.8028	2.6072	3.1526
H20	4.2303	2.7963	5.2556	2.1669	6.6559	1.1066	7.7870	2.1703	9.1546	4.7640	4.4246	3.1167	2.5680	5.1377	5.4328	3.0811	2.5247	6.7822	7.0083		1.7654	7.9054	7.7058	2.5178	2.5399	3.0969	9.9696	9.4549	9.2874
H21	4.2303	2.7963	5.2556	2.1669	6.6559	1.1066	7.7870	2.1703	9.1546	4.4246	4.7640	2.5680	3.1167	5.4328	5.1377	2.5247	3.0811	7.0083	6.7822	1.7654		7.7058	7.9054	2.5178	3.0969	2.5399	9.9696	9.2874	9.4549
H22	4.2303	5.2556	2.7963	6.6559	2.1669	7.7870	1.1066	9.1546	2.1703	4.4246	4.7640	5.1377	5.4328	3.1167	2.5680	6.7822	7.0083	3.0811	2.5247	7.9054	7.7058		1.7654	9.9696	9.4549	9.2874	2.5178	2.5399	3.0969
H23	4.2303	5.2556	2.7963	6.6559	2.1669	7.7870	1.1066	9.1546	2.1703	4.7640	4.4246	5.4328	5.1377	2.5680	3.1167	7.0083	6.7822	2.5247	3.0811	7.7058	7.9054	1.7654		9.9696	9.2874	9.4549	2.5178	3.0969	2.5399
H24	6.0698	4.7581	7.3261	3.5231	8.6302	2.1938	9.8955	1.1023	11.1879	6.2369	6.2369	4.9152	4.9152	7.4290	7.4290	3.8028	3.8028	8.7497	8.7497	2.5178	2.5178	9.9696	9.9696		1.7802	1.7802	12.0759	11.3240	11.3240
H25	5.2953	4.2657	6.6941	2.8337	7.8269	2.1885	9.2001	1.1035	10.3694	5.4732	5.1783	4.7957	4.4561	6.8169	7.0435	3.1526	2.6072	7.7493	7.9494	2.5399	3.0969	9.4549	9.2874	1.7802		1.7782	11.3240	10.5081	10.3565
H26	5.2953	4.2657	6.6941	2.8337	7.8269	2.1885	9.2001	1.1035	10.3694	5.1783	5.4732	4.4561	4.7957	7.0435	6.8169	2.6072	3.1526	7.9494	7.7493	3.0969	2.5399	9.2874	9.4549	1.7802	1.7782		11.3240	10.3565	10.5081
H27	6.0698	7.3261	4.7581	8.6302	3.5231	9.8955	2.1938	11.1879	1.1023	6.2369	6.2369	7.4290	7.4290	4.9152	4.9152	8.7497	8.7497	3.8028	3.8028	9.9696	9.9696	2.5178	2.5178	12.0759	11.3240	11.3240		1.7802	1.7802
H28	5.2953	6.6941	4.2657	7.8269	2.8337	9.2001	2.1885	10.3694	1.1035	5.1783	5.4732	6.8169	7.0435	4.7957	4.4561	7.7493	7.9494	3.1526	2.6072	9.4549	9.2874	2.5399	3.0969	11.3240	10.5081	10.3565	1.7802		1.7782
H29	5.2953	6.6941	4.2657	7.8269	2.8337	9.2001	2.1885	10.3694	1.1035	5.4732	5.1783	7.0435	6.8169	4.4561	4.7957	7.9494	7.7493	2.6072	3.1526	9.2874	9.4549	3.0969	2.5399	11.3240	10.3565	10.5081	1.7802	1.7782

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.691		C1	C2	H12	109.266
C1	C2	H13	109.266		C1	C3	C5	113.691
C1	C3	H14	109.266		C1	C3	H15	109.266
C2	C1	C3	113.678		C2	C1	H10	109.270
C2	C1	H11	109.270		C2	C4	C6	113.704
C2	C4	H16	109.319		C2	C4	H17	109.319
C3	C1	H10	109.270		C3	C1	H11	109.270
C3	C5	C7	113.704		C3	C5	H18	109.319
C3	C5	H19	109.319		C4	C2	H12	109.267
C4	C2	H13	109.267		C4	C6	C8	113.291
C4	C6	H20	109.150		C4	C6	H21	109.150
C5	C3	H14	109.267		C5	C3	H15	109.267
C5	C7	C9	113.291		C5	C7	H22	109.150
C5	C7	H23	109.150		C6	C4	H16	109.215
C6	C4	H17	109.215		C6	C8	H24	111.683
C6	C8	H25	111.183		C6	C8	H26	111.183
C7	C5	H14	96.663		C7	C5	H15	96.663
C7	C9	H27	111.683		C7	C9	H28	111.183
C7	C9	H29	111.183		C8	C6	H20	109.577
C8	C6	H21	109.577		C9	C7	H22	109.577
C9	C7	H23	109.577		H10	C1	H11	105.780
H12	C2	H13	105.782		H14	C3	H15	105.782
H16	C4	H17	105.764		H18	C5	H19	105.764
H20	C6	H21	105.824		H22	C7	H23	105.824
H24	C8	H25	107.616		H24	C8	H26	107.616
H25	C8	H26	107.354		H27	C9	H28	107.616
H27	C9	H29	107.616		H28	C9	H29	107.354

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.211
2	C	-0.210
3	C	-0.210
4	C	-0.201
5	C	-0.201
6	C	-0.213
7	C	-0.213
8	C	-0.367
9	C	-0.367
10	H	0.105
11	H	0.105
12	H	0.105
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.105
17	H	0.105
18	H	0.105
19	H	0.105
20	H	0.109
21	H	0.109
22	H	0.109
23	H	0.109
24	H	0.116
25	H	0.118
26	H	0.118
27	H	0.116
28	H	0.118
29	H	0.118

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	-0.045	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.289 0.000 0.000 y 0.000 -62.122 0.000 z 0.000 0.000 -61.643

Traceless   x y z x 1.594 0.000 0.000 y 0.000 -1.157 0.000 z 0.000 0.000 -0.437

Polar 3z2-r2 -0.874 x2-y2 1.834 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	12.998	0.000	0.000
y	0.000	19.576	0.000
z	0.000	0.000	13.453

<r²> (average value of r²) Ų

<r2>	949.138
(<r2>)1/2	30.808