All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-354.316087
Energy at 298.15K	-354.337821
HF Energy	-354.039112
Nuclear repulsion energy	442.018959

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	3134	3134	55.51
2	A1	3055	3055	22.49
3	A1	3044	3044	200.45
4	A1	3037	3037	26.46
5	A1	3028	3028	1.03
6	A1	3026	3026	1.26
7	A1	1580	1580	9.46
8	A1	1570	1570	1.30
9	A1	1559	1559	0.28
10	A1	1553	1553	0.01
11	A1	1550	1550	0.00
12	A1	1476	1476	3.07
13	A1	1434	1434	0.68
14	A1	1417	1417	0.21
15	A1	1345	1345	0.00
16	A1	1183	1183	1.02
17	A1	1099	1099	0.39
18	A1	1057	1057	0.31
19	A1	1041	1041	0.32
20	A1	914	914	0.95
21	A1	510	510	0.04
22	A1	297	297	0.04
23	A1	244	244	0.00
24	A1	64	64	0.00
25	A2	3131	3131	0.00
26	A2	3091	3091	0.00
27	A2	3069	3069	0.00
28	A2	3053	3053	0.00
29	A2	1563	1563	0.00
30	A2	1377	1377	0.00
31	A2	1359	1359	0.00
32	A2	1348	1348	0.00
33	A2	1281	1281	0.00
34	A2	1082	1082	0.00
35	A2	949	949	0.00
36	A2	815	815	0.00
37	A2	759	759	0.00
38	A2	244	244	0.00
39	A2	161	161	0.00
40	A2	100	100	0.00
41	A2	64	64	0.00
42	B1	3131	3131	147.44
43	B1	3100	3100	179.16
44	B1	3081	3081	2.66
45	B1	3059	3059	0.06
46	B1	3051	3051	0.02
47	B1	1563	1563	14.23
48	B1	1373	1373	0.01
49	B1	1367	1367	0.84
50	B1	1315	1315	0.01
51	B1	1260	1260	0.07
52	B1	1022	1022	0.56
53	B1	876	876	1.05
54	B1	776	776	1.57
55	B1	754	754	6.88
56	B1	244	244	0.00
57	B1	156	156	0.00
58	B1	117	117	0.00
59	B1	42	42	0.00
60	B2	3134	3134	37.63
61	B2	3054	3054	50.72
62	B2	3043	3043	0.28
63	B2	3030	3030	0.06
64	B2	3025	3025	0.01
65	B2	1576	1576	0.49
66	B2	1564	1564	1.92
67	B2	1555	1555	1.06
68	B2	1550	1550	0.00
69	B2	1476	1476	2.31
70	B2	1433	1433	1.18
71	B2	1428	1428	0.71
72	B2	1385	1385	1.06
73	B2	1298	1298	0.09
74	B2	1143	1143	9.56
75	B2	1097	1097	0.04
76	B2	1086	1086	0.01
77	B2	1009	1009	0.08
78	B2	923	923	2.40
79	B2	466	466	0.10
80	B2	406	406	0.04
81	B2	164	164	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61394.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 61394.9 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
0.30947	0.01139	0.01119

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	0.363
C2	0.000	1.287	-0.483
C3	0.000	-1.287	-0.483
C4	0.000	2.574	0.363
C5	0.000	-2.574	0.363
C6	0.000	3.862	-0.482
C7	0.000	-3.862	-0.482
C8	0.000	5.142	0.372
C9	0.000	-5.142	0.372
H10	0.881	0.000	1.023
H11	-0.881	0.000	1.023
H12	0.881	1.287	-1.142
H13	-0.881	1.287	-1.142
H14	-0.881	-1.287	-1.142
H15	0.881	-1.287	-1.142
H16	0.881	2.575	1.023
H17	-0.881	2.575	1.023
H18	-0.881	-2.575	1.023
H19	0.881	-2.575	1.023
H20	-0.880	3.860	-1.141
H21	0.880	3.860	-1.141
H22	0.880	-3.860	-1.141
H23	-0.880	-3.860	-1.141
H24	0.000	6.041	-0.254
H25	-0.886	5.181	1.018
H26	0.886	5.181	1.018
H27	0.000	-6.041	-0.254
H28	0.886	-5.181	1.018
H29	-0.886	-5.181	1.018

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		1.5403	1.5403	2.5742	2.5742	3.9534	3.9534	5.1418	5.1418	1.1003	1.1003	2.1677	2.1677	2.1677	2.1677	2.8000	2.8000	2.8000	2.8000	4.2347	4.2347	4.2347	4.2347	6.0720	5.2968	5.2968	6.0720	5.2968	5.2968
C2	1.5403		2.5744	1.5401	3.9530	2.5749	5.1493	3.9482	6.4856	2.1676	2.1676	1.1003	1.1003	2.7997	2.7997	2.1680	2.1680	4.2376	4.2376	2.7972	2.7972	5.2628	5.2628	4.7588	4.2659	4.2659	7.3313	6.6989	6.6989
C3	1.5403	2.5744		3.9530	1.5401	5.1493	2.5749	6.4856	3.9482	2.1676	2.1676	2.7997	2.7997	1.1003	1.1003	4.2376	4.2376	2.1680	2.1680	5.2628	5.2628	2.7972	2.7972	7.3313	6.6989	6.6989	4.7588	4.2659	4.2659
C4	2.5742	1.5401	3.9530		5.1483	1.5404	6.4915	2.5676	7.7159	2.7994	2.7994	2.1676	2.1676	4.2370	4.2370	1.1004	1.1004	5.2651	5.2651	2.1653	2.1653	6.6656	6.6656	3.5209	2.8300	2.8300	8.6368	7.8330	7.8330
C5	2.5742	3.9530	1.5401	5.1483		6.4915	1.5404	7.7159	2.5676	2.7994	2.7994	4.2370	4.2370	2.1676	2.1676	5.2651	5.2651	1.1004	1.1004	6.6656	6.6656	2.1653	2.1653	8.6368	7.8330	7.8330	3.5209	2.8300	2.8300
C6	3.9534	2.5749	5.1493	1.5404	6.4915		7.7242	1.5384	9.0443	4.2373	4.2373	2.8004	2.8004	5.2657	5.2657	2.1673	2.1673	6.6688	6.6688	1.0992	1.0992	7.7996	7.7996	2.1903	2.1845	2.1845	9.9053	9.2094	9.2094
C7	3.9534	5.1493	2.5749	6.4915	1.5404	7.7242		9.0443	1.5384	4.2373	4.2373	5.2657	5.2657	2.8004	2.8004	6.6688	6.6688	2.1673	2.1673	7.7996	7.7996	1.0992	1.0992	9.9053	9.2094	9.2094	2.1903	2.1845	2.1845
C8	5.1418	3.9482	6.4856	2.5676	7.7159	1.5384	9.0443		10.2835	5.2570	5.2570	4.2340	4.2340	6.6634	6.6634	2.7908	2.7908	7.7938	7.7938	2.1695	2.1695	9.1700	9.1700	1.0955	1.0965	1.0965	11.1998	10.3809	10.3809
C9	5.1418	6.4856	3.9482	7.7159	2.5676	9.0443	1.5384	10.2835		5.2570	5.2570	6.6634	6.6634	4.2340	4.2340	7.7938	7.7938	2.7908	2.7908	9.1700	9.1700	2.1695	2.1695	11.1998	10.3809	10.3809	1.0955	1.0965	1.0965
H10	1.1003	2.1676	2.1676	2.7994	2.7994	4.2373	4.2373	5.2570	5.2570		1.7614	2.5186	3.0735	3.0735	2.5186	2.5747	3.1196	3.1196	2.5747	4.7620	4.4246	4.4246	4.7620	6.2365	5.4739	5.1811	6.2365	5.1811	5.4739
H11	1.1003	2.1676	2.1676	2.7994	2.7994	4.2373	4.2373	5.2570	5.2570	1.7614		3.0735	2.5186	2.5186	3.0735	3.1196	2.5747	2.5747	3.1196	4.4246	4.7620	4.7620	4.4246	6.2365	5.1811	5.4739	6.2365	5.4739	5.1811
H12	2.1677	1.1003	2.7997	2.1676	4.2370	2.8004	5.2657	4.2340	6.6634	2.5186	3.0735		1.7615	3.1194	2.5744	2.5191	3.0738	4.7650	4.4275	3.1172	2.5725	5.1469	5.4397	4.9151	4.7903	4.4528	7.4337	6.8194	7.0444
H13	2.1677	1.1003	2.7997	2.1676	4.2370	2.8004	5.2657	4.2340	6.6634	3.0735	2.5186	1.7615		2.5744	3.1194	3.0738	2.5191	4.4275	4.7650	2.5725	3.1172	5.4397	5.1469	4.9151	4.4528	4.7903	7.4337	7.0444	6.8194
H14	2.1677	2.7997	1.1003	4.2370	2.1676	5.2657	2.8004	6.6634	4.2340	3.0735	2.5186	3.1194	2.5744		1.7615	4.7650	4.4275	2.5191	3.0738	5.1469	5.4397	3.1172	2.5725	7.4337	6.8194	7.0444	4.9151	4.7903	4.4528
H15	2.1677	2.7997	1.1003	4.2370	2.1676	5.2657	2.8004	6.6634	4.2340	2.5186	3.0735	2.5744	3.1194	1.7615		4.4275	4.7650	3.0738	2.5191	5.4397	5.1469	2.5725	3.1172	7.4337	7.0444	6.8194	4.9151	4.4528	4.7903
H16	2.8000	2.1680	4.2376	1.1004	5.2651	2.1673	6.6688	2.7908	7.7938	2.5747	3.1196	2.5191	3.0738	4.7650	4.4275		1.7614	5.4424	5.1495	3.0712	2.5165	6.7884	7.0130	3.7972	3.1485	2.6064	8.7538	7.7558	7.9544
H17	2.8000	2.1680	4.2376	1.1004	5.2651	2.1673	6.6688	2.7908	7.7938	3.1196	2.5747	3.0738	2.5191	4.4275	4.7650	1.7614		5.1495	5.4424	2.5165	3.0712	7.0130	6.7884	3.7972	2.6064	3.1485	8.7538	7.9544	7.7558
H18	2.8000	4.2376	2.1680	5.2651	1.1004	6.6688	2.1673	7.7938	2.7908	3.1196	2.5747	4.7650	4.4275	2.5191	3.0738	5.4424	5.1495		1.7614	6.7884	7.0130	3.0712	2.5165	8.7538	7.7558	7.9544	3.7972	3.1485	2.6064
H19	2.8000	4.2376	2.1680	5.2651	1.1004	6.6688	2.1673	7.7938	2.7908	2.5747	3.1196	4.4275	4.7650	3.0738	2.5191	5.1495	5.4424	1.7614		7.0130	6.7884	2.5165	3.0712	8.7538	7.9544	7.7558	3.7972	2.6064	3.1485
H20	4.2347	2.7972	5.2628	2.1653	6.6656	1.0992	7.7996	2.1695	9.1700	4.7620	4.4246	3.1172	2.5725	5.1469	5.4397	3.0712	2.5165	6.7884	7.0130		1.7596	7.9173	7.7193	2.5132	2.5308	3.0857	9.9787	9.4610	9.2948
H21	4.2347	2.7972	5.2628	2.1653	6.6656	1.0992	7.7996	2.1695	9.1700	4.4246	4.7620	2.5725	3.1172	5.4397	5.1469	2.5165	3.0712	7.0130	6.7884	1.7596		7.7193	7.9173	2.5132	3.0857	2.5308	9.9787	9.2948	9.4610
H22	4.2347	5.2628	2.7972	6.6656	2.1653	7.7996	1.0992	9.1700	2.1695	4.4246	4.7620	5.1469	5.4397	3.1172	2.5725	6.7884	7.0130	3.0712	2.5165	7.9173	7.7193		1.7596	9.9787	9.4610	9.2948	2.5132	2.5308	3.0857
H23	4.2347	5.2628	2.7972	6.6656	2.1653	7.7996	1.0992	9.1700	2.1695	4.7620	4.4246	5.4397	5.1469	2.5725	3.1172	7.0130	6.7884	2.5165	3.0712	7.7193	7.9173	1.7596		9.9787	9.2948	9.4610	2.5132	3.0857	2.5308
H24	6.0720	4.7588	7.3313	3.5209	8.6368	2.1903	9.9053	1.0955	11.1998	6.2365	6.2365	4.9151	4.9151	7.4337	7.4337	3.7972	3.7972	8.7538	8.7538	2.5132	2.5132	9.9787	9.9787		1.7721	1.7721	12.0811	11.3282	11.3282
H25	5.2968	4.2659	6.6989	2.8300	7.8330	2.1845	9.2094	1.0965	10.3809	5.4739	5.1811	4.7903	4.4528	6.8194	7.0444	3.1485	2.6064	7.7558	7.9544	2.5308	3.0857	9.4610	9.2948	1.7721		1.7712	11.3282	10.5125	10.3622
H26	5.2968	4.2659	6.6989	2.8300	7.8330	2.1845	9.2094	1.0965	10.3809	5.1811	5.4739	4.4528	4.7903	7.0444	6.8194	2.6064	3.1485	7.9544	7.7558	3.0857	2.5308	9.2948	9.4610	1.7721	1.7712		11.3282	10.3622	10.5125
H27	6.0720	7.3313	4.7588	8.6368	3.5209	9.9053	2.1903	11.1998	1.0955	6.2365	6.2365	7.4337	7.4337	4.9151	4.9151	8.7538	8.7538	3.7972	3.7972	9.9787	9.9787	2.5132	2.5132	12.0811	11.3282	11.3282		1.7721	1.7721
H28	5.2968	6.6989	4.2659	7.8330	2.8300	9.2094	2.1845	10.3809	1.0965	5.1811	5.4739	6.8194	7.0444	4.7903	4.4528	7.7558	7.9544	3.1485	2.6064	9.4610	9.2948	2.5308	3.0857	11.3282	10.5125	10.3622	1.7721		1.7712
H29	5.2968	6.6989	4.2659	7.8330	2.8300	9.2094	2.1845	10.3809	1.0965	5.4739	5.1811	7.0444	6.8194	4.4528	4.7903	7.9544	7.7558	2.6064	3.1485	9.2948	9.4610	3.0857	2.5308	11.3282	10.3622	10.5125	1.7721	1.7712

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.370		C1	C2	H12	109.217
C1	C2	H13	109.217		C1	C3	C5	113.370
C1	C3	H14	109.217		C1	C3	H15	109.217
C2	C1	C3	113.381		C2	C1	H10	109.218
C2	C1	H11	109.218		C2	C4	C6	113.411
C2	C4	H16	109.255		C2	C4	H17	109.255
C3	C1	H10	109.218		C3	C1	H11	109.218
C3	C5	C7	113.411		C3	C5	H18	109.255
C3	C5	H19	109.255		C4	C2	H12	109.225
C4	C2	H13	109.225		C4	C6	C8	113.012
C4	C6	H20	109.086		C4	C6	H21	109.086
C5	C3	H14	109.225		C5	C3	H15	109.225
C5	C7	C9	113.012		C5	C7	H22	109.086
C5	C7	H23	109.086		C6	C4	H16	109.174
C6	C4	H17	109.174		C6	C8	H24	111.408
C6	C8	H25	110.890		C6	C8	H26	110.890
C7	C5	H14	96.627		C7	C5	H15	96.627
C7	C9	H27	111.408		C7	C9	H28	110.890
C7	C9	H29	110.890		C8	C6	H20	109.551
C8	C6	H21	109.551		C9	C7	H22	109.551
C9	C7	H23	109.551		H10	C1	H11	106.346
H12	C2	H13	106.348		H14	C3	H15	106.348
H16	C4	H17	106.328		H18	C5	H19	106.328
H20	C6	H21	106.333		H22	C7	H23	106.333
H24	C8	H25	107.883		H24	C8	H26	107.883
H25	C8	H26	107.735		H27	C9	H28	107.883
H27	C9	H29	107.883		H28	C9	H29	107.735

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	-0.248
2	C	-0.248
3	C	-0.248
4	C	-0.241
5	C	-0.241
6	C	-0.247
7	C	-0.247
8	C	-0.409
9	C	-0.409
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.123
17	H	0.123
18	H	0.123
19	H	0.123
20	H	0.126
21	H	0.126
22	H	0.126
23	H	0.126
24	H	0.132
25	H	0.133
26	H	0.133
27	H	0.132
28	H	0.133
29	H	0.133

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	-0.042	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.473 0.000 0.000 y 0.000 -63.394 0.000 z 0.000 0.000 -62.934

Traceless   x y z x 1.691 0.000 0.000 y 0.000 -1.190 0.000 z 0.000 0.000 -0.500

Polar 3z2-r2 -1.001 x2-y2 1.921 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	12.562	0.000	0.000
y	0.000	17.632	0.000
z	0.000	0.000	12.750

<r²> (average value of r²) Ų

<r2>	952.406
(<r2>)1/2	30.861