All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-354.603787
Energy at 298.15K	-354.625458
HF Energy	-354.174643
Nuclear repulsion energy	444.535995

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 B2PLYP/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	3156	3156	48.05
2	A1	3076	3076	30.86
3	A1	3068	3068	170.99
4	A1	3060	3060	23.22
5	A1	3051	3051	0.93
6	A1	3049	3049	1.58
7	A1	1551	1551	5.12
8	A1	1543	1543	0.37
9	A1	1531	1531	0.10
10	A1	1524	1524	0.00
11	A1	1520	1520	0.00
12	A1	1448	1448	1.86
13	A1	1437	1437	0.31
14	A1	1394	1394	0.08
15	A1	1307	1307	0.00
16	A1	1175	1175	0.56
17	A1	1093	1093	0.45
18	A1	1056	1056	0.24
19	A1	1040	1040	0.22
20	A1	912	912	0.79
21	A1	502	502	0.02
22	A1	293	293	0.02
23	A1	244	244	0.00
24	A1	63	63	0.00
25	A2	3153	3153	0.00
26	A2	3114	3114	0.00
27	A2	3095	3095	0.00
28	A2	3080	3080	0.00
29	A2	1538	1538	0.00
30	A2	1365	1365	0.00
31	A2	1348	1348	0.00
32	A2	1331	1331	0.00
33	A2	1255	1255	0.00
34	A2	1060	1060	0.00
35	A2	923	923	0.00
36	A2	792	792	0.00
37	A2	743	743	0.00
38	A2	253	253	0.00
39	A2	165	165	0.00
40	A2	103	103	0.00
41	A2	65	65	0.00
42	B1	3153	3153	118.54
43	B1	3121	3121	171.94
44	B1	3105	3105	1.48
45	B1	3086	3086	0.20
46	B1	3078	3078	0.05
47	B1	1538	1538	10.64
48	B1	1361	1361	0.09
49	B1	1354	1354	0.80
50	B1	1294	1294	0.03
51	B1	1232	1232	0.03
52	B1	997	997	0.36
53	B1	851	851	0.70
54	B1	756	756	1.18
55	B1	741	741	5.11
56	B1	252	252	0.00
57	B1	160	160	0.00
58	B1	119	119	0.00
59	B1	44	44	0.00
60	B2	3156	3156	32.07
61	B2	3076	3076	46.77
62	B2	3067	3067	0.02
63	B2	3054	3054	0.03
64	B2	3049	3049	0.01
65	B2	1549	1549	0.51
66	B2	1537	1537	0.62
67	B2	1525	1525	0.56
68	B2	1520	1520	0.08
69	B2	1448	1448	0.49
70	B2	1437	1437	0.34
71	B2	1424	1424	1.55
72	B2	1353	1353	2.60
73	B2	1259	1259	4.89
74	B2	1127	1127	3.28
75	B2	1090	1090	0.02
76	B2	1082	1082	0.00
77	B2	1015	1015	0.05
78	B2	917	917	2.10
79	B2	461	461	0.10
80	B2	401	401	0.05
81	B2	161	161	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61211.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 61211.6 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 B2PLYP/6-31G**

A	B	C
0.31270	0.01153	0.01133

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

Geometric Data calculated at B2PLYP/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	1.279	-0.479
C3	0.000	-1.279	-0.479
C4	0.000	2.558	0.360
C5	0.000	-2.558	0.360
C6	0.000	3.838	-0.478
C7	0.000	-3.838	-0.478
C8	0.000	5.110	0.370
C9	0.000	-5.110	0.370
H10	0.876	0.000	1.019
H11	-0.876	0.000	1.019
H12	0.876	1.279	-1.138
H13	-0.876	1.279	-1.138
H14	-0.876	-1.279	-1.138
H15	0.876	-1.279	-1.138
H16	0.876	2.559	1.019
H17	-0.876	2.559	1.019
H18	-0.876	-2.559	1.019
H19	0.876	-2.559	1.019
H20	-0.876	3.837	-1.136
H21	0.876	3.837	-1.136
H22	0.876	-3.837	-1.136
H23	-0.876	-3.837	-1.136
H24	0.000	6.006	-0.253
H25	-0.882	5.151	1.014
H26	0.882	5.151	1.014
H27	0.000	-6.006	-0.253
H28	0.882	-5.151	1.014
H29	-0.882	-5.151	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		1.5302	1.5302	2.5583	2.5583	3.9286	3.9286	5.1098	5.1098	1.0965	1.0965	2.1564	2.1564	2.1564	2.1564	2.7839	2.7839	2.7839	2.7839	4.2106	4.2106	4.2106	4.2106	6.0375	5.2669	5.2669	6.0375	5.2669	5.2669
C2	1.5302		2.5586	1.5300	3.9284	2.5589	5.1175	3.9236	6.4453	2.1564	2.1564	1.0965	1.0965	2.7838	2.7838	2.1567	2.1567	4.2125	4.2125	2.7822	2.7822	5.2322	5.2322	4.7324	4.2426	4.2426	7.2892	6.6603	6.6603
C3	1.5302	2.5586		3.9284	1.5300	5.1175	2.5589	6.4453	3.9236	2.1564	2.1564	2.7838	2.7838	1.0965	1.0965	4.2125	4.2125	2.1567	2.1567	5.2322	5.2322	2.7822	2.7822	7.2892	6.6603	6.6603	4.7324	4.2426	4.2426
C4	2.5583	1.5300	3.9284		5.1166	1.5300	6.4512	2.5515	7.6681	2.7833	2.7833	2.1563	2.1563	4.2121	4.2121	1.0966	1.0966	5.2332	5.2332	2.1544	2.1544	6.6263	6.6263	3.5022	2.8157	2.8157	8.5866	7.7872	7.7872
C5	2.5583	3.9284	1.5300	5.1166		6.4512	1.5300	7.6681	2.5515	2.7833	2.7833	4.2121	4.2121	2.1563	2.1563	5.2332	5.2332	1.0966	1.0966	6.6263	6.6263	2.1544	2.1544	8.5866	7.7872	7.7872	3.5022	2.8157	2.8157
C6	3.9286	2.5589	5.1175	1.5300	6.4512		7.6764	1.5285	8.9881	4.2120	4.2120	2.7842	2.7842	5.2339	5.2339	2.1557	2.1557	6.6281	6.6281	1.0955	1.0955	7.7531	7.7531	2.1798	2.1745	2.1745	9.8471	9.1549	9.1549
C7	3.9286	5.1175	2.5589	6.4512	1.5300	7.6764		8.9881	1.5285	4.2120	4.2120	5.2339	5.2339	2.7842	2.7842	6.6281	6.6281	2.1557	2.1557	7.7531	7.7531	1.0955	1.0955	9.8471	9.1549	9.1549	2.1798	2.1745	2.1745
C8	5.1098	3.9236	6.4453	2.5515	7.6681	1.5285	8.9881		10.2196	5.2248	5.2248	4.2090	4.2090	6.6231	6.6231	2.7744	2.7744	7.7457	7.7457	2.1576	2.1576	9.1150	9.1150	1.0919	1.0928	1.0928	11.1336	10.3189	10.3189
C9	5.1098	6.4453	3.9236	7.6681	2.5515	8.9881	1.5285	10.2196		5.2248	5.2248	6.6231	6.6231	4.2090	4.2090	7.7457	7.7457	2.7744	2.7744	9.1150	9.1150	2.1576	2.1576	11.1336	10.3189	10.3189	1.0919	1.0928	1.0928
H10	1.0965	2.1564	2.1564	2.7833	2.7833	4.2120	4.2120	5.2248	5.2248		1.7529	2.5081	3.0600	3.0600	2.5081	2.5588	3.1016	3.1016	2.5588	4.7369	4.4009	4.4009	4.7369	6.2018	5.4429	5.1511	6.2018	5.1511	5.4429
H11	1.0965	2.1564	2.1564	2.7833	2.7833	4.2120	4.2120	5.2248	5.2248	1.7529		3.0600	2.5081	2.5081	3.0600	3.1016	2.5588	2.5588	3.1016	4.4009	4.7369	4.7369	4.4009	6.2018	5.1511	5.4429	6.2018	5.4429	5.1511
H12	2.1564	1.0965	2.7838	2.1563	4.2121	2.7842	5.2339	4.2090	6.6231	2.5081	3.0600		1.7529	3.1016	2.5588	2.5084	3.0602	4.7391	4.4031	3.1004	2.5578	5.1165	5.4083	4.8883	4.7661	4.4299	7.3914	6.7812	7.0055
H13	2.1564	1.0965	2.7838	2.1563	4.2121	2.7842	5.2339	4.2090	6.6231	3.0600	2.5081	1.7529		2.5588	3.1016	3.0602	2.5084	4.4031	4.7391	2.5578	3.1004	5.4083	5.1165	4.8883	4.4299	4.7661	7.3914	7.0055	6.7812
H14	2.1564	2.7838	1.0965	4.2121	2.1563	5.2339	2.7842	6.6231	4.2090	3.0600	2.5081	3.1016	2.5588		1.7529	4.7391	4.4031	2.5084	3.0602	5.1165	5.4083	3.1004	2.5578	7.3914	6.7812	7.0055	4.8883	4.7661	4.4299
H15	2.1564	2.7838	1.0965	4.2121	2.1563	5.2339	2.7842	6.6231	4.2090	2.5081	3.0600	2.5588	3.1016	1.7529		4.4031	4.7391	3.0602	2.5084	5.4083	5.1165	2.5578	3.1004	7.3914	7.0055	6.7812	4.8883	4.4299	4.7661
H16	2.7839	2.1567	4.2125	1.0966	5.2332	2.1557	6.6281	2.7744	7.7457	2.5588	3.1016	2.5084	3.0602	4.7391	4.4031		1.7528	5.4094	5.1175	3.0578	2.5060	6.7493	6.9731	3.7780	3.1324	2.5924	8.7033	7.7099	7.9078
H17	2.7839	2.1567	4.2125	1.0966	5.2332	2.1557	6.6281	2.7744	7.7457	3.1016	2.5588	3.0602	2.5084	4.4031	4.7391	1.7528		5.1175	5.4094	2.5060	3.0578	6.9731	6.7493	3.7780	2.5924	3.1324	8.7033	7.9078	7.7099
H18	2.7839	4.2125	2.1567	5.2332	1.0966	6.6281	2.1557	7.7457	2.7744	3.1016	2.5588	4.7391	4.4031	2.5084	3.0602	5.4094	5.1175		1.7528	6.7493	6.9731	3.0578	2.5060	8.7033	7.7099	7.9078	3.7780	3.1324	2.5924
H19	2.7839	4.2125	2.1567	5.2332	1.0966	6.6281	2.1557	7.7457	2.7744	2.5588	3.1016	4.4031	4.7391	3.0602	2.5084	5.1175	5.4094	1.7528		6.9731	6.7493	2.5060	3.0578	8.7033	7.9078	7.7099	3.7780	2.5924	3.1324
H20	4.2106	2.7822	5.2322	2.1544	6.6263	1.0955	7.7531	2.1576	9.1150	4.7369	4.4009	3.1004	2.5578	5.1165	5.4083	3.0578	2.5060	6.7493	6.9731		1.7516	7.8716	7.6743	2.5004	2.5200	3.0724	9.9217	9.4076	9.2419
H21	4.2106	2.7822	5.2322	2.1544	6.6263	1.0955	7.7531	2.1576	9.1150	4.4009	4.7369	2.5578	3.1004	5.4083	5.1165	2.5060	3.0578	6.9731	6.7493	1.7516		7.6743	7.8716	2.5004	3.0724	2.5200	9.9217	9.2419	9.4076
H22	4.2106	5.2322	2.7822	6.6263	2.1544	7.7531	1.0955	9.1150	2.1576	4.4009	4.7369	5.1165	5.4083	3.1004	2.5578	6.7493	6.9731	3.0578	2.5060	7.8716	7.6743		1.7516	9.9217	9.4076	9.2419	2.5004	2.5200	3.0724
H23	4.2106	5.2322	2.7822	6.6263	2.1544	7.7531	1.0955	9.1150	2.1576	4.7369	4.4009	5.4083	5.1165	2.5578	3.1004	6.9731	6.7493	2.5060	3.0578	7.6743	7.8716	1.7516		9.9217	9.2419	9.4076	2.5004	3.0724	2.5200
H24	6.0375	4.7324	7.2892	3.5022	8.5866	2.1798	9.8471	1.0919	11.1336	6.2018	6.2018	4.8883	4.8883	7.3914	7.3914	3.7780	3.7780	8.7033	8.7033	2.5004	2.5004	9.9217	9.9217		1.7650	1.7650	12.0127	11.2638	11.2638
H25	5.2669	4.2426	6.6603	2.8157	7.7872	2.1745	9.1549	1.0928	10.3189	5.4429	5.1511	4.7661	4.4299	6.7812	7.0055	3.1324	2.5924	7.7099	7.9078	2.5200	3.0724	9.4076	9.2419	1.7650		1.7637	11.2638	10.4521	10.3023
H26	5.2669	4.2426	6.6603	2.8157	7.7872	2.1745	9.1549	1.0928	10.3189	5.1511	5.4429	4.4299	4.7661	7.0055	6.7812	2.5924	3.1324	7.9078	7.7099	3.0724	2.5200	9.2419	9.4076	1.7650	1.7637		11.2638	10.3023	10.4521
H27	6.0375	7.2892	4.7324	8.5866	3.5022	9.8471	2.1798	11.1336	1.0919	6.2018	6.2018	7.3914	7.3914	4.8883	4.8883	8.7033	8.7033	3.7780	3.7780	9.9217	9.9217	2.5004	2.5004	12.0127	11.2638	11.2638		1.7650	1.7650
H28	5.2669	6.6603	4.2426	7.7872	2.8157	9.1549	2.1745	10.3189	1.0928	5.1511	5.4429	6.7812	7.0055	4.7661	4.4299	7.7099	7.9078	3.1324	2.5924	9.4076	9.2419	2.5200	3.0724	11.2638	10.4521	10.3023	1.7650		1.7637
H29	5.2669	6.6603	4.2426	7.7872	2.8157	9.1549	2.1745	10.3189	1.0928	5.4429	5.1511	7.0055	6.7812	4.4299	4.7661	7.9078	7.7099	2.5924	3.1324	9.2419	9.4076	3.0724	2.5200	11.2638	10.3023	10.4521	1.7650	1.7637

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.441		C1	C2	H12	109.252
C1	C2	H13	109.252		C1	C3	C5	113.441
C1	C3	H14	109.252		C1	C3	H15	109.252
C2	C1	C3	113.453		C2	C1	H10	109.249
C2	C1	H11	109.249		C2	C4	C6	113.492
C2	C4	H16	109.282		C2	C4	H17	109.282
C3	C1	H10	109.249		C3	C1	H11	109.249
C3	C5	C7	113.492		C3	C5	H18	109.282
C3	C5	H19	109.282		C4	C2	H12	109.251
C4	C2	H13	109.251		C4	C6	C8	113.073
C4	C6	H20	109.166		C4	C6	H21	109.166
C5	C3	H14	109.251		C5	C3	H15	109.251
C5	C7	C9	113.073		C5	C7	H22	109.166
C5	C7	H23	109.166		C6	C4	H16	109.206
C6	C4	H17	109.206		C6	C8	H24	111.487
C6	C8	H25	111.010		C6	C8	H26	111.010
C7	C5	H14	96.627		C7	C5	H15	96.627
C7	C9	H27	111.487		C7	C9	H28	111.010
C7	C9	H29	111.010		C8	C6	H20	109.519
C8	C6	H21	109.519		C9	C7	H22	109.519
C9	C7	H23	109.519		H10	C1	H11	106.130
H12	C2	H13	106.134		H14	C3	H15	106.134
H16	C4	H17	106.109		H18	C5	H19	106.109
H20	C6	H21	106.161		H22	C7	H23	106.161
H24	C8	H25	107.781		H24	C8	H26	107.781
H25	C8	H26	107.599		H27	C9	H28	107.781
H27	C9	H29	107.781		H28	C9	H29	107.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.186
2	C	-0.185
3	C	-0.185
4	C	-0.178
5	C	-0.178
6	C	-0.185
7	C	-0.185
8	C	-0.322
9	C	-0.322
10	H	0.093
11	H	0.093
12	H	0.093
13	H	0.093
14	H	0.093
15	H	0.093
16	H	0.092
17	H	0.092
18	H	0.092
19	H	0.092
20	H	0.096
21	H	0.096
22	H	0.096
23	H	0.096
24	H	0.103
25	H	0.104
26	H	0.104
27	H	0.103
28	H	0.104
29	H	0.104

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 -60.673 0.000 0.000 y 0.000 -63.083 0.000 z 0.000 0.000 -62.285

Traceless   x y z x 2.012 0.000 0.000 y 0.000 -1.604 0.000 z 0.000 0.000 -0.407

Polar 3z2-r2 -0.815 x2-y2 2.411 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	12.579	0.000	0.000
y	0.000	18.215	0.000
z	0.000	0.000	12.895

<r²> (average value of r²) Ų

<r2>	941.092
(<r2>)1/2	30.677