All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-354.420727
Energy at 298.15K	-354.442210
HF Energy	-354.420727
Nuclear repulsion energy	440.855583

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 PBEPBE/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	3062	3020	50.38
2	A1	2975	2934	30.75
3	A1	2964	2923	214.13
4	A1	2956	2915	14.11
5	A1	2945	2905	1.99
6	A1	2944	2904	0.10
7	A1	1516	1495	12.81
8	A1	1506	1485	1.46
9	A1	1495	1474	0.09
10	A1	1488	1467	0.03
11	A1	1485	1464	0.00
12	A1	1411	1391	3.74
13	A1	1370	1351	0.71
14	A1	1354	1335	0.20
15	A1	1285	1267	0.01
16	A1	1143	1127	1.28
17	A1	1076	1061	0.48
18	A1	1038	1024	0.33
19	A1	1011	997	0.51
20	A1	892	880	1.57
21	A1	493	486	0.07
22	A1	287	283	0.06
23	A1	239	236	0.01
24	A1	61	60	0.01
25	A2	3057	3015	0.00
26	A2	3014	2972	0.00
27	A2	2992	2950	0.00
28	A2	2974	2933	0.00
29	A2	1499	1478	0.00
30	A2	1324	1305	0.00
31	A2	1306	1288	0.00
32	A2	1293	1275	0.00
33	A2	1222	1205	0.00
34	A2	1043	1028	0.00
35	A2	911	899	0.00
36	A2	785	774	0.00
37	A2	738	728	0.00
38	A2	237	234	0.00
39	A2	163	161	0.00
40	A2	100	99	0.00
41	A2	71	70	0.00
42	B1	3057	3015	132.64
43	B1	3023	2981	174.96
44	B1	3003	2962	3.25
45	B1	2981	2940	0.02
46	B1	2970	2929	0.01
47	B1	1499	1478	17.35
48	B1	1320	1302	0.04
49	B1	1313	1295	0.79
50	B1	1259	1241	0.01
51	B1	1200	1183	0.18
52	B1	982	969	0.92
53	B1	841	830	1.67
54	B1	751	740	2.32
55	B1	737	727	10.58
56	B1	237	234	0.00
57	B1	156	154	0.00
58	B1	121	119	0.00
59	B1	45	44	0.00
60	B2	3062	3020	36.71
61	B2	2975	2934	54.00
62	B2	2962	2921	0.01
63	B2	2950	2909	0.02
64	B2	2943	2903	0.02
65	B2	1512	1491	0.90
66	B2	1500	1479	2.43
67	B2	1490	1470	0.99
68	B2	1484	1464	0.00
69	B2	1411	1391	3.71
70	B2	1371	1352	1.26
71	B2	1363	1344	0.94
72	B2	1323	1305	0.96
73	B2	1242	1225	0.01
74	B2	1103	1088	12.77
75	B2	1073	1058	0.13
76	B2	1064	1049	0.20
77	B2	992	978	0.10
78	B2	896	884	3.62
79	B2	453	446	0.12
80	B2	393	388	0.03
81	B2	157	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59466.3 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 58645.7 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 PBEPBE/6-31G

A	B	C
0.30685	0.01135	0.01116

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.289	-0.483
C3	0.000	-1.289	-0.483
C4	0.000	2.578	0.363
C5	0.000	-2.578	0.363
C6	0.000	3.868	-0.482
C7	0.000	-3.868	-0.482
C8	0.000	5.148	0.373
C9	0.000	-5.148	0.373
H10	0.887	0.000	1.029
H11	-0.887	0.000	1.029
H12	0.887	1.289	-1.150
H13	-0.887	1.289	-1.150
H14	-0.887	-1.289	-1.150
H15	0.887	-1.289	-1.150
H16	0.887	2.578	1.030
H17	-0.887	2.578	1.030
H18	-0.887	-2.578	1.030
H19	0.887	-2.578	1.030
H20	-0.886	3.865	-1.148
H21	0.886	3.865	-1.148
H22	0.886	-3.865	-1.148
H23	-0.886	-3.865	-1.148
H24	0.000	6.055	-0.256
H25	-0.892	5.189	1.025
H26	0.892	5.189	1.025
H27	0.000	-6.055	-0.256
H28	0.892	-5.189	1.025
H29	-0.892	-5.189	1.025

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		1.5415	1.5415	2.5776	2.5776	3.9587	3.9587	5.1477	5.1477	1.1095	1.1095	2.1760	2.1760	2.1760	2.1760	2.8071	2.8071	2.8071	2.8071	4.2430	4.2430	4.2430	4.2430	6.0867	5.3062	5.3062	6.0867	5.3062	5.3062
C2	1.5415		2.5782	1.5414	3.9582	2.5786	5.1568	3.9523	6.4934	2.1759	2.1759	1.1095	1.1095	2.8069	2.8069	2.1765	2.1765	4.2464	4.2464	2.8039	2.8039	5.2717	5.2717	4.7716	4.2748	4.2748	7.3478	6.7103	6.7103
C3	1.5415	2.5782		3.9582	1.5414	5.1568	2.5786	6.4934	3.9523	2.1759	2.1759	2.8069	2.8069	1.1095	1.1095	4.2464	4.2464	2.1765	2.1765	5.2717	5.2717	2.8039	2.8039	7.3478	6.7103	6.7103	4.7716	4.2748	4.2748
C4	2.5776	1.5414	3.9582		5.1553	1.5418	6.5004	2.5701	7.7253	2.8061	2.8061	2.1759	2.1759	4.2459	4.2459	1.1096	1.1096	5.2740	5.2740	2.1735	2.1735	6.6764	6.6764	3.5322	2.8373	2.8373	8.6550	7.8452	7.8452
C5	2.5776	3.9582	1.5414	5.1553		6.5004	1.5418	7.7253	2.5701	2.8061	2.8061	4.2459	4.2459	2.1759	2.1759	5.2740	5.2740	1.1096	1.1096	6.6764	6.6764	2.1735	2.1735	8.6550	7.8452	7.8452	3.5322	2.8373	2.8373
C6	3.9587	2.5786	5.1568	1.5418	6.5004		7.7354	1.5388	9.0558	4.2459	4.2459	2.8074	2.8074	5.2752	5.2752	2.1756	2.1756	6.6800	6.6800	1.1085	1.1085	7.8117	7.8117	2.1991	2.1927	2.1927	9.9255	9.2239	9.2239
C7	3.9587	5.1568	2.5786	6.5004	1.5418	7.7354		9.0558	1.5388	4.2459	4.2459	5.2752	5.2752	2.8074	2.8074	6.6800	6.6800	2.1756	2.1756	7.8117	7.8117	1.1085	1.1085	9.9255	9.2239	9.2239	2.1991	2.1927	2.1927
C8	5.1477	3.9523	6.4934	2.5701	7.7253	1.5388	9.0558		10.2954	5.2646	5.2646	4.2417	4.2417	6.6737	6.6737	2.7964	2.7964	7.8045	7.8045	2.1776	2.1776	9.1828	9.1828	1.1040	1.1052	1.1052	11.2205	10.3951	10.3951
C9	5.1477	6.4934	3.9523	7.7253	2.5701	9.0558	1.5388	10.2954		5.2646	5.2646	6.6737	6.6737	4.2417	4.2417	7.8045	7.8045	2.7964	2.7964	9.1828	9.1828	2.1776	2.1776	11.2205	10.3951	10.3951	1.1040	1.1052	1.1052
H10	1.1095	2.1759	2.1759	2.8061	2.8061	4.2459	4.2459	5.2646	5.2646		1.7735	2.5317	3.0911	3.0911	2.5317	2.5783	3.1294	3.1294	2.5783	4.7769	4.4358	4.4358	4.7769	6.2533	5.4849	5.1886	6.2533	5.1886	5.4849
H11	1.1095	2.1759	2.1759	2.8061	2.8061	4.2459	4.2459	5.2646	5.2646	1.7735		3.0911	2.5317	2.5317	3.0911	3.1294	2.5783	2.5783	3.1294	4.4358	4.7769	4.7769	4.4358	6.2533	5.1886	5.4849	6.2533	5.4849	5.1886
H12	2.1760	1.1095	2.8069	2.1759	4.2459	2.8074	5.2752	4.2417	6.6737	2.5317	3.0911		1.7736	3.1296	2.5785	2.5323	3.0916	4.7806	4.4395	3.1268	2.5757	5.1542	5.4506	4.9295	4.8058	4.4646	7.4516	6.8331	7.0607
H13	2.1760	1.1095	2.8069	2.1759	4.2459	2.8074	5.2752	4.2417	6.6737	3.0911	2.5317	1.7736		2.5785	3.1296	3.0916	2.5323	4.4395	4.7806	2.5757	3.1268	5.4506	5.1542	4.9295	4.4646	4.8058	7.4516	7.0607	6.8331
H14	2.1760	2.8069	1.1095	4.2459	2.1759	5.2752	2.8074	6.6737	4.2417	3.0911	2.5317	3.1296	2.5785		1.7736	4.7806	4.4395	2.5323	3.0916	5.1542	5.4506	3.1268	2.5757	7.4516	6.8331	7.0607	4.9295	4.8058	4.4646
H15	2.1760	2.8069	1.1095	4.2459	2.1759	5.2752	2.8074	6.6737	4.2417	2.5317	3.0911	2.5785	3.1296	1.7736		4.4395	4.7806	3.0916	2.5323	5.4506	5.1542	2.5757	3.1268	7.4516	7.0607	6.8331	4.9295	4.4646	4.8058
H16	2.8071	2.1765	4.2464	1.1096	5.2740	2.1756	6.6800	2.7964	7.8045	2.5783	3.1294	2.5323	3.0916	4.7806	4.4395		1.7735	5.4531	5.1567	3.0887	2.5293	6.8013	7.0286	3.8116	3.1585	2.6103	8.7737	7.7670	7.9680
H17	2.8071	2.1765	4.2464	1.1096	5.2740	2.1756	6.6800	2.7964	7.8045	3.1294	2.5783	3.0916	2.5323	4.4395	4.7806	1.7735		5.1567	5.4531	2.5293	3.0887	7.0286	6.8013	3.8116	2.6103	3.1585	8.7737	7.9680	7.7670
H18	2.8071	4.2464	2.1765	5.2740	1.1096	6.6800	2.1756	7.8045	2.7964	3.1294	2.5783	4.7806	4.4395	2.5323	3.0916	5.4531	5.1567		1.7735	6.8013	7.0286	3.0887	2.5293	8.7737	7.7670	7.9680	3.8116	3.1585	2.6103
H19	2.8071	4.2464	2.1765	5.2740	1.1096	6.6800	2.1756	7.8045	2.7964	2.5783	3.1294	4.4395	4.7806	3.0916	2.5323	5.1567	5.4531	1.7735		7.0286	6.8013	2.5293	3.0887	8.7737	7.9680	7.7670	3.8116	2.6103	3.1585
H20	4.2430	2.8039	5.2717	2.1735	6.6764	1.1085	7.8117	2.1776	9.1828	4.7769	4.4358	3.1268	2.5757	5.1542	5.4506	3.0887	2.5293	6.8013	7.0286		1.7719	7.9304	7.7299	2.5254	2.5439	3.1034	9.9995	9.4787	9.3106
H21	4.2430	2.8039	5.2717	2.1735	6.6764	1.1085	7.8117	2.1776	9.1828	4.4358	4.7769	2.5757	3.1268	5.4506	5.1542	2.5293	3.0887	7.0286	6.8013	1.7719		7.7299	7.9304	2.5254	3.1034	2.5439	9.9995	9.3106	9.4787
H22	4.2430	5.2717	2.8039	6.6764	2.1735	7.8117	1.1085	9.1828	2.1776	4.4358	4.7769	5.1542	5.4506	3.1268	2.5757	6.8013	7.0286	3.0887	2.5293	7.9304	7.7299		1.7719	9.9995	9.4787	9.3106	2.5254	2.5439	3.1034
H23	4.2430	5.2717	2.8039	6.6764	2.1735	7.8117	1.1085	9.1828	2.1776	4.7769	4.4358	5.4506	5.1542	2.5757	3.1268	7.0286	6.8013	2.5293	3.0887	7.7299	7.9304	1.7719		9.9995	9.3106	9.4787	2.5254	3.1034	2.5439
H24	6.0867	4.7716	7.3478	3.5322	8.6550	2.1991	9.9255	1.1040	11.2205	6.2533	6.2533	4.9295	4.9295	7.4516	7.4516	3.8116	3.8116	8.7737	8.7737	2.5254	2.5254	9.9995	9.9995		1.7848	1.7848	12.1105	11.3516	11.3516
H25	5.3062	4.2748	6.7103	2.8373	7.8452	2.1927	9.2239	1.1052	10.3951	5.4849	5.1886	4.8058	4.4646	6.8331	7.0607	3.1585	2.6103	7.7670	7.9680	2.5439	3.1034	9.4787	9.3106	1.7848		1.7832	11.3516	10.5294	10.3773
H26	5.3062	4.2748	6.7103	2.8373	7.8452	2.1927	9.2239	1.1052	10.3951	5.1886	5.4849	4.4646	4.8058	7.0607	6.8331	2.6103	3.1585	7.9680	7.7670	3.1034	2.5439	9.3106	9.4787	1.7848	1.7832		11.3516	10.3773	10.5294
H27	6.0867	7.3478	4.7716	8.6550	3.5322	9.9255	2.1991	11.2205	1.1040	6.2533	6.2533	7.4516	7.4516	4.9295	4.9295	8.7737	8.7737	3.8116	3.8116	9.9995	9.9995	2.5254	2.5254	12.1105	11.3516	11.3516		1.7848	1.7848
H28	5.3062	6.7103	4.2748	7.8452	2.8373	9.2239	2.1927	10.3951	1.1052	5.1886	5.4849	6.8331	7.0607	4.8058	4.4646	7.7670	7.9680	3.1585	2.6103	9.4787	9.3106	2.5439	3.1034	11.3516	10.5294	10.3773	1.7848		1.7832
H29	5.3062	6.7103	4.2748	7.8452	2.8373	9.2239	2.1927	10.3951	1.1052	5.4849	5.1886	7.0607	6.8331	4.4646	4.8058	7.9680	7.7670	2.6103	3.1585	9.3106	9.4787	3.1034	2.5439	11.3516	10.3773	10.5294	1.7848	1.7832

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.466		C1	C2	H12	109.247
C1	C2	H13	109.247		C1	C3	C5	113.466
C1	C3	H14	109.247		C1	C3	H15	109.247
C2	C1	C3	113.495		C2	C1	H10	109.241
C2	C1	H11	109.241		C2	C4	C6	113.512
C2	C4	H16	109.293		C2	C4	H17	109.293
C3	C1	H10	109.241		C3	C1	H11	109.241
C3	C5	C7	113.512		C3	C5	H18	109.293
C3	C5	H19	109.293		C4	C2	H12	109.248
C4	C2	H13	109.248		C4	C6	C8	113.075
C4	C6	H20	109.091		C4	C6	H21	109.091
C5	C3	H14	109.248		C5	C3	H15	109.248
C5	C7	C9	113.075		C5	C7	H22	109.091
C5	C7	H23	109.091		C6	C4	H16	109.188
C6	C4	H17	109.188		C6	C8	H24	111.573
C6	C8	H25	110.992		C6	C8	H26	110.992
C7	C5	H14	96.588		C7	C5	H15	96.588
C7	C9	H27	111.573		C7	C9	H28	110.992
C7	C9	H29	110.992		C8	C6	H20	109.616
C8	C6	H21	109.616		C9	C7	H22	109.616
C9	C7	H23	109.616		H10	C1	H11	106.118
H12	C2	H13	106.123		H14	C3	H15	106.123
H16	C4	H17	106.101		H18	C5	H19	106.101
H20	C6	H21	106.114		H22	C7	H23	106.114
H24	C8	H25	107.780		H24	C8	H26	107.780
H25	C8	H26	107.550		H27	C9	H28	107.780
H27	C9	H29	107.780		H28	C9	H29	107.550

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.274
2	C	-0.274
3	C	-0.274
4	C	-0.266
5	C	-0.266
6	C	-0.275
7	C	-0.275
8	C	-0.454
9	C	-0.454
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.137
15	H	0.137
16	H	0.136
17	H	0.136
18	H	0.136
19	H	0.136
20	H	0.141
21	H	0.141
22	H	0.141
23	H	0.141
24	H	0.146
25	H	0.148
26	H	0.148
27	H	0.146
28	H	0.148
29	H	0.148

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	-0.038	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.610 0.000 0.000 y 0.000 -62.152 0.000 z 0.000 0.000 -61.888

Traceless   x y z x 1.410 0.000 0.000 y 0.000 -0.903 0.000 z 0.000 0.000 -0.507

Polar 3z2-r2 -1.014 x2-y2 1.542 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	12.853	0.000	0.000
y	0.000	18.676	0.000
z	0.000	0.000	13.178

<r²> (average value of r²) Ų

<r2>	954.666
(<r2>)1/2	30.898