All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-353.010937
Energy at 298.15K	-353.032790
HF Energy	-353.010937
Nuclear repulsion energy	443.625570

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 wB97X-D/3-21G

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	3144	3144	36.52
2	A1	3075	3075	137.64
3	A1	3068	3068	26.60
4	A1	3067	3067	0.73
5	A1	3059	3059	0.76
6	A1	3058	3058	0.19
7	A1	1571	1571	23.97
8	A1	1566	1566	3.58
9	A1	1556	1556	0.41
10	A1	1551	1551	0.03
11	A1	1545	1545	0.02
12	A1	1471	1471	8.01
13	A1	1430	1430	0.96
14	A1	1415	1415	0.40
15	A1	1349	1349	0.03
16	A1	1179	1179	1.91
17	A1	1084	1084	0.41
18	A1	1045	1045	0.90
19	A1	1036	1036	0.18
20	A1	910	910	1.60
21	A1	521	521	0.09
22	A1	307	307	0.10
23	A1	247	247	0.01
24	A1	70	70	0.01
25	A2	3145	3145	0.00
26	A2	3122	3122	0.00
27	A2	3103	3103	0.00
28	A2	3087	3087	0.00
29	A2	1573	1573	0.00
30	A2	1398	1398	0.00
31	A2	1376	1376	0.00
32	A2	1360	1360	0.00
33	A2	1272	1272	0.00
34	A2	1108	1108	0.00
35	A2	957	957	0.00
36	A2	812	812	0.00
37	A2	753	753	0.00
38	A2	247	247	0.00
39	A2	166	166	0.00
40	A2	110	110	0.00
41	A2	51	51	0.00
42	B1	3146	3146	149.84
43	B1	3132	3132	54.52
44	B1	3113	3113	0.53
45	B1	3094	3094	0.11
46	B1	3084	3084	0.01
47	B1	1573	1573	21.63
48	B1	1394	1394	0.06
49	B1	1383	1383	0.82
50	B1	1319	1319	0.03
51	B1	1237	1237	0.40
52	B1	1037	1037	1.37
53	B1	878	878	2.12
54	B1	770	770	3.07
55	B1	749	749	13.31
56	B1	246	246	0.01
57	B1	166	166	0.00
58	B1	116	116	0.00
59	B1	53	53	0.00
60	B2	3144	3144	25.83
61	B2	3073	3073	0.43
62	B2	3068	3068	32.56
63	B2	3062	3062	1.03
64	B2	3057	3057	0.07
65	B2	1571	1571	3.79
66	B2	1560	1560	1.61
67	B2	1551	1551	0.13
68	B2	1545	1545	0.04
69	B2	1471	1471	10.35
70	B2	1431	1431	0.56
71	B2	1422	1422	0.78
72	B2	1387	1387	0.02
73	B2	1304	1304	6.96
74	B2	1143	1143	22.28
75	B2	1080	1080	0.03
76	B2	1069	1069	0.04
77	B2	997	997	0.04
78	B2	923	923	3.98
79	B2	474	474	0.12
80	B2	415	415	0.03
81	B2	171	171	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61682.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 61682.1 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 wB97X-D/3-21G

A	B	C
0.30602	0.01153	0.01133

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
C2	0.000	1.279	-0.492
C3	0.000	-1.279	-0.492
C4	0.000	2.557	0.364
C5	0.000	-2.557	0.364
C6	0.000	3.839	-0.488
C7	0.000	-3.839	-0.488
C8	0.000	5.108	0.383
C9	0.000	-5.108	0.383
H10	0.884	0.000	1.014
H11	-0.884	0.000	1.014
H12	0.884	1.279	-1.143
H13	-0.884	1.279	-1.143
H14	-0.884	-1.279	-1.143
H15	0.884	-1.279	-1.143
H16	0.884	2.557	1.016
H17	-0.884	2.557	1.016
H18	-0.884	-2.557	1.016
H19	0.884	-2.557	1.016
H20	-0.883	3.837	-1.138
H21	0.883	3.837	-1.138
H22	0.883	-3.837	-1.138
H23	-0.883	-3.837	-1.138
H24	0.000	6.012	-0.233
H25	-0.887	5.129	1.026
H26	0.887	5.129	1.026
H27	0.000	-6.012	-0.233
H28	0.887	-5.129	1.026
H29	-0.887	-5.129	1.026

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		1.5386	1.5386	2.5574	2.5574	3.9321	3.9321	5.1076	5.1076	1.0980	1.0980	2.1648	2.1648	2.1648	2.1648	2.7832	2.7832	2.7832	2.7832	4.2142	4.2142	4.2142	4.2142	6.0415	5.2469	5.2469	6.0415	5.2469	5.2469
C2	1.5386		2.5584	1.5385	3.9309	2.5597	5.1181	3.9272	6.4465	2.1647	2.1647	1.0981	1.0981	2.7842	2.7842	2.1651	2.1651	4.2156	4.2156	2.7825	2.7825	5.2323	5.2323	4.7399	4.2320	4.2320	7.2958	6.6447	6.6447
C3	1.5386	2.5584		3.9309	1.5385	5.1181	2.5597	6.4465	3.9272	2.1647	2.1647	2.7842	2.7842	1.0981	1.0981	4.2156	4.2156	2.1651	2.1651	5.2323	5.2323	2.7825	2.7825	7.2958	6.6447	6.6447	4.7399	4.2320	4.2320
C4	2.5574	1.5385	3.9309		5.1147	1.5391	6.4528	2.5503	7.6650	2.7828	2.7828	2.1650	2.1650	4.2160	4.2160	1.0981	1.0981	5.2309	5.2309	2.1626	2.1626	6.6280	6.6280	3.5060	2.7994	2.7994	8.5902	7.7653	7.7653
C5	2.5574	3.9309	1.5385	5.1147		6.4528	1.5391	7.6650	2.5503	2.7828	2.7828	4.2160	4.2160	2.1650	2.1650	5.2309	5.2309	1.0981	1.0981	6.6280	6.6280	2.1626	2.1626	8.5902	7.7653	7.7653	3.5060	2.7994	2.7994
C6	3.9321	2.5597	5.1181	1.5391	6.4528		7.6778	1.5390	8.9888	4.2160	4.2160	2.7861	2.7861	5.2352	5.2352	2.1647	2.1647	6.6295	6.6295	1.0971	1.0971	7.7542	7.7542	2.1880	2.1777	2.1777	9.8542	9.1377	9.1377
C7	3.9321	5.1181	2.5597	6.4528	1.5391	7.6778		8.9888	1.5390	4.2160	4.2160	5.2352	5.2352	2.7861	2.7861	6.6295	6.6295	2.1647	2.1647	7.7542	7.7542	1.0971	1.0971	9.8542	9.1377	9.1377	2.1880	2.1777	2.1777
C8	5.1076	3.9272	6.4465	2.5503	7.6650	1.5390	8.9888		10.2152	5.2218	5.2218	4.2151	4.2151	6.6260	6.6260	2.7725	2.7725	7.7413	7.7413	2.1702	2.1702	9.1163	9.1163	1.0947	1.0956	1.0956	11.1367	10.2947	10.2947
C9	5.1076	6.4465	3.9272	7.6650	2.5503	8.9888	1.5390	10.2152		5.2218	5.2218	6.6260	6.6260	4.2151	4.2151	7.7413	7.7413	2.7725	2.7725	9.1163	9.1163	2.1702	2.1702	11.1367	10.2947	10.2947	1.0947	1.0956	1.0956
H10	1.0980	2.1647	2.1647	2.7828	2.7828	4.2160	4.2160	5.2218	5.2218		1.7684	2.5079	3.0687	3.0687	2.5079	2.5570	3.1089	3.1089	2.5570	4.7415	4.3998	4.3998	4.7415	6.2034	5.4260	5.1287	6.2034	5.1287	5.4260
H11	1.0980	2.1647	2.1647	2.7828	2.7828	4.2160	4.2160	5.2218	5.2218	1.7684		3.0687	2.5079	2.5079	3.0687	3.1089	2.5570	2.5570	3.1089	4.3998	4.7415	4.7415	4.3998	6.2034	5.1287	5.4260	6.2034	5.4260	5.1287
H12	2.1648	1.0981	2.7842	2.1650	4.2160	2.7861	5.2352	4.2151	6.6260	2.5079	3.0687		1.7685	3.1104	2.5587	2.5085	3.0692	4.7439	4.4020	3.1093	2.5580	5.1166	5.4134	4.8997	4.7602	4.4184	7.4009	6.7652	6.9932
H13	2.1648	1.0981	2.7842	2.1650	4.2160	2.7861	5.2352	4.2151	6.6260	3.0687	2.5079	1.7685		2.5587	3.1104	3.0692	2.5085	4.4020	4.7439	2.5580	3.1093	5.4134	5.1166	4.8997	4.4184	4.7602	7.4009	6.9932	6.7652
H14	2.1648	2.7842	1.0981	4.2160	2.1650	5.2352	2.7861	6.6260	4.2151	3.0687	2.5079	3.1104	2.5587		1.7685	4.7439	4.4020	2.5085	3.0692	5.1166	5.4134	3.1093	2.5580	7.4009	6.7652	6.9932	4.8997	4.7602	4.4184
H15	2.1648	2.7842	1.0981	4.2160	2.1650	5.2352	2.7861	6.6260	4.2151	2.5079	3.0687	2.5587	3.1104	1.7685		4.4020	4.7439	3.0692	2.5085	5.4134	5.1166	2.5580	3.1093	7.4009	6.9932	6.7652	4.8997	4.4184	4.7602
H16	2.7832	2.1651	4.2156	1.0981	5.2309	2.1647	6.6295	2.7725	7.7413	2.5570	3.1089	2.5085	3.0692	4.7439	4.4020		1.7681	5.4110	5.1140	3.0665	2.5059	6.7474	6.9751	3.7788	3.1226	2.5717	8.7046	7.6857	7.8872
H17	2.7832	2.1651	4.2156	1.0981	5.2309	2.1647	6.6295	2.7725	7.7413	3.1089	2.5570	3.0692	2.5085	4.4020	4.7439	1.7681		5.1140	5.4110	2.5059	3.0665	6.9751	6.7474	3.7788	2.5717	3.1226	8.7046	7.8872	7.6857
H18	2.7832	4.2156	2.1651	5.2309	1.0981	6.6295	2.1647	7.7413	2.7725	3.1089	2.5570	4.7439	4.4020	2.5085	3.0692	5.4110	5.1140		1.7681	6.7474	6.9751	3.0665	2.5059	8.7046	7.6857	7.8872	3.7788	3.1226	2.5717
H19	2.7832	4.2156	2.1651	5.2309	1.0981	6.6295	2.1647	7.7413	2.7725	2.5570	3.1089	4.4020	4.7439	3.0692	2.5085	5.1140	5.4110	1.7681		6.9751	6.7474	2.5059	3.0665	8.7046	7.8872	7.6857	3.7788	2.5717	3.1226
H20	4.2142	2.7825	5.2323	2.1626	6.6280	1.0971	7.7542	2.1702	9.1163	4.7415	4.3998	3.1093	2.5580	5.1166	5.4134	3.0665	2.5059	6.7474	6.9751		1.7668	7.8753	7.6746	2.5157	2.5204	3.0801	9.9302	9.3919	9.2236
H21	4.2142	2.7825	5.2323	2.1626	6.6280	1.0971	7.7542	2.1702	9.1163	4.3998	4.7415	2.5580	3.1093	5.4134	5.1166	2.5059	3.0665	6.9751	6.7474	1.7668		7.6746	7.8753	2.5157	3.0801	2.5204	9.9302	9.2236	9.3919
H22	4.2142	5.2323	2.7825	6.6280	2.1626	7.7542	1.0971	9.1163	2.1702	4.3998	4.7415	5.1166	5.4134	3.1093	2.5580	6.7474	6.9751	3.0665	2.5059	7.8753	7.6746		1.7668	9.9302	9.3919	9.2236	2.5157	2.5204	3.0801
H23	4.2142	5.2323	2.7825	6.6280	2.1626	7.7542	1.0971	9.1163	2.1702	4.7415	4.3998	5.4134	5.1166	2.5580	3.1093	6.9751	6.7474	2.5059	3.0665	7.6746	7.8753	1.7668		9.9302	9.2236	9.3919	2.5157	3.0801	2.5204
H24	6.0415	4.7399	7.2958	3.5060	8.5902	2.1880	9.8542	1.0947	11.1367	6.2034	6.2034	4.8997	4.8997	7.4009	7.4009	3.7788	3.7788	8.7046	8.7046	2.5157	2.5157	9.9302	9.9302		1.7757	1.7757	12.0240	11.2467	11.2467
H25	5.2469	4.2320	6.6447	2.7994	7.7653	2.1777	9.1377	1.0956	10.2947	5.4260	5.1287	4.7602	4.4184	6.7652	6.9932	3.1226	2.5717	7.6857	7.8872	2.5204	3.0801	9.3919	9.2236	1.7757		1.7742	11.2467	10.4097	10.2574
H26	5.2469	4.2320	6.6447	2.7994	7.7653	2.1777	9.1377	1.0956	10.2947	5.1287	5.4260	4.4184	4.7602	6.9932	6.7652	2.5717	3.1226	7.8872	7.6857	3.0801	2.5204	9.2236	9.3919	1.7757	1.7742		11.2467	10.2574	10.4097
H27	6.0415	7.2958	4.7399	8.5902	3.5060	9.8542	2.1880	11.1367	1.0947	6.2034	6.2034	7.4009	7.4009	4.8997	4.8997	8.7046	8.7046	3.7788	3.7788	9.9302	9.9302	2.5157	2.5157	12.0240	11.2467	11.2467		1.7757	1.7757
H28	5.2469	6.6447	4.2320	7.7653	2.7994	9.1377	2.1777	10.2947	1.0956	5.1287	5.4260	6.7652	6.9932	4.7602	4.4184	7.6857	7.8872	3.1226	2.5717	9.3919	9.2236	2.5204	3.0801	11.2467	10.4097	10.2574	1.7757		1.7742
H29	5.2469	6.6447	4.2320	7.7653	2.7994	9.1377	2.1777	10.2947	1.0956	5.4260	5.1287	6.9932	6.7652	4.4184	4.7602	7.8872	7.6857	2.5717	3.1226	9.2236	9.3919	3.0801	2.5204	11.2467	10.2574	10.4097	1.7757	1.7742

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.424		C1	C2	H12	109.242
C1	C2	H13	109.242		C1	C3	C5	112.424
C1	C3	H14	109.242		C1	C3	H15	109.242
C2	C1	C3	112.489		C2	C1	H10	109.236
C2	C1	H11	109.236		C2	C4	C6	112.555
C2	C4	H16	109.263		C2	C4	H17	109.263
C3	C1	H10	109.236		C3	C1	H11	109.236
C3	C5	C7	112.555		C3	C5	H18	109.263
C3	C5	H19	109.263		C4	C2	H12	109.261
C4	C2	H13	109.261		C4	C6	C8	111.896
C4	C6	H20	109.095		C4	C6	H21	109.095
C5	C3	H14	109.261		C5	C3	H15	109.261
C5	C7	C9	111.896		C5	C7	H22	109.095
C5	C7	H23	109.095		C6	C4	H16	109.194
C6	C4	H17	109.194		C6	C8	H24	111.231
C6	C8	H25	110.362		C6	C8	H26	110.362
C7	C5	H14	96.084		C7	C5	H15	96.084
C7	C9	H27	111.231		C7	C9	H28	110.362
C7	C9	H29	110.362		C8	C6	H20	109.687
C8	C6	H21	109.687		C9	C7	H22	109.687
C9	C7	H23	109.687		H10	C1	H11	107.269
H12	C2	H13	107.275		H14	C3	H15	107.275
H16	C4	H17	107.230		H18	C5	H19	107.230
H20	C6	H21	107.266		H22	C7	H23	107.266
H24	C8	H25	108.333		H24	C8	H26	108.333
H25	C8	H26	108.127		H27	C9	H28	108.333
H27	C9	H29	108.333		H28	C9	H29	108.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.401
2	C	-0.402
3	C	-0.402
4	C	-0.395
5	C	-0.395
6	C	-0.421
7	C	-0.421
8	C	-0.607
9	C	-0.607
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.201
14	H	0.201
15	H	0.201
16	H	0.200
17	H	0.200
18	H	0.200
19	H	0.200
20	H	0.205
21	H	0.205
22	H	0.205
23	H	0.205
24	H	0.205
25	H	0.204
26	H	0.204
27	H	0.205
28	H	0.204
29	H	0.204

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	-0.025	0.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.143 0.000 0.000 y 0.000 -62.078 0.000 z 0.000 0.000 -61.538

Traceless   x y z x 1.665 0.000 0.000 y 0.000 -1.238 0.000 z 0.000 0.000 -0.428

Polar 3z2-r2 -0.855 x2-y2 1.935 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	12.012	0.000	0.000
y	0.000	16.832	0.000
z	0.000	0.000	12.150

<r²> (average value of r²) Ų

<r2>	940.278
(<r2>)1/2	30.664