All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-352.603863
Energy at 298.15K	-352.625986
HF Energy	-352.603863
Nuclear repulsion energy	446.144154

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 HF/Def2TZVPP

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	3212	2911	82.95
2	A1	3153	2858	26.91
3	A1	3150	2855	264.51
4	A1	3141	2847	1.03
5	A1	3137	2844	0.85
6	A1	3130	2837	1.71
7	A1	1633	1480	11.09
8	A1	1624	1472	1.12
9	A1	1611	1460	0.39
10	A1	1608	1458	0.08
11	A1	1604	1454	0.13
12	A1	1543	1398	0.52
13	A1	1536	1393	2.08
14	A1	1491	1352	0.03
15	A1	1398	1267	0.00
16	A1	1242	1126	0.53
17	A1	1135	1028	0.34
18	A1	1094	992	0.34
19	A1	1091	989	0.01
20	A1	951	862	0.45
21	A1	531	482	0.00
22	A1	312	283	0.00
23	A1	255	231	0.00
24	A1	67	61	0.00
25	A2	3210	2910	0.00
26	A2	3182	2884	0.00
27	A2	3158	2863	0.00
28	A2	3144	2850	0.00
29	A2	1614	1463	0.00
30	A2	1449	1313	0.00
31	A2	1433	1299	0.00
32	A2	1411	1279	0.00
33	A2	1333	1208	0.00
34	A2	1119	1014	0.00
35	A2	974	883	0.00
36	A2	833	755	0.00
37	A2	780	707	0.00
38	A2	263	239	0.00
39	A2	167	152	0.00
40	A2	106	97	0.00
41	A2	58	53	0.00
42	B1	3211	2911	287.53
43	B1	3194	2895	123.28
44	B1	3170	2873	3.49
45	B1	3149	2854	0.01
46	B1	3144	2850	0.03
47	B1	1614	1463	12.15
48	B1	1446	1311	0.11
49	B1	1435	1301	0.86
50	B1	1373	1245	0.09
51	B1	1309	1186	0.00
52	B1	1052	954	0.16
53	B1	897	813	0.37
54	B1	794	720	0.80
55	B1	778	705	4.04
56	B1	262	238	0.00
57	B1	166	150	0.00
58	B1	118	107	0.01
59	B1	43	39	0.00
60	B2	3211	2911	50.08
61	B2	3153	2858	55.61
62	B2	3146	2852	3.87
63	B2	3135	2841	1.55
64	B2	3131	2838	0.06
65	B2	1629	1477	0.33
66	B2	1617	1466	0.54
67	B2	1607	1456	0.79
68	B2	1605	1455	0.06
69	B2	1547	1402	0.01
70	B2	1538	1394	1.69
71	B2	1523	1380	0.50
72	B2	1448	1312	1.95
73	B2	1345	1219	4.64
74	B2	1192	1080	1.12
75	B2	1132	1026	0.00
76	B2	1122	1017	0.11
77	B2	1051	953	0.13
78	B2	960	870	1.43
79	B2	486	441	0.08
80	B2	423	384	0.07
81	B2	173	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 63606.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 57652.6 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 HF/Def2TZVPP

A	B	C
0.31654	0.01158	0.01138

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.275	-0.477
C3	0.000	-1.275	-0.477
C4	0.000	2.551	0.360
C5	0.000	-2.551	0.360
C6	0.000	3.827	-0.476
C7	0.000	-3.827	-0.476
C8	0.000	5.097	0.367
C9	0.000	-5.097	0.367
H10	0.870	0.000	1.013
H11	-0.870	0.000	1.013
H12	0.870	1.276	-1.129
H13	-0.870	1.276	-1.129
H14	-0.870	-1.276	-1.129
H15	0.870	-1.276	-1.129
H16	0.870	2.552	1.013
H17	-0.870	2.552	1.013
H18	-0.870	-2.552	1.013
H19	0.870	-2.552	1.013
H20	-0.869	3.828	-1.128
H21	0.869	3.828	-1.128
H22	0.869	-3.828	-1.128
H23	-0.869	-3.828	-1.128
H24	0.000	5.983	-0.257
H25	-0.876	5.142	1.006
H26	0.876	5.142	1.006
H27	0.000	-5.983	-0.257
H28	0.876	-5.142	1.006
H29	-0.876	-5.142	1.006

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		1.5258	1.5258	2.5508	2.5508	3.9170	3.9170	5.0967	5.0967	1.0871	1.0871	2.1454	2.1454	2.1454	2.1454	2.7739	2.7739	2.7739	2.7739	4.1978	4.1978	4.1978	4.1978	6.0149	5.2554	5.2554	6.0149	5.2554	5.2554
C2	1.5258		2.5509	1.5257	3.9168	2.5511	5.1020	3.9134	6.4278	2.1453	2.1453	1.0871	1.0871	2.7730	2.7730	2.1460	2.1460	4.1982	4.1982	2.7736	2.7736	5.2174	5.2174	4.7129	4.2323	4.2323	7.2620	6.6441	6.6441
C3	1.5258	2.5509		3.9168	1.5257	5.1020	2.5511	6.4278	3.9134	2.1453	2.1453	2.7730	2.7730	1.0871	1.0871	4.1982	4.1982	2.1460	2.1460	5.2174	5.2174	2.7736	2.7736	7.2620	6.6441	6.6441	4.7129	4.2323	4.2323
C4	2.5508	1.5257	3.9168		5.1017	1.5256	6.4320	2.5459	7.6476	2.7729	2.7729	2.1452	2.1452	4.1972	4.1972	1.0872	1.0872	5.2174	5.2174	2.1449	2.1449	6.6072	6.6072	3.4874	2.8099	2.8099	8.5563	7.7690	7.7690
C5	2.5508	3.9168	1.5257	5.1017		6.4320	1.5256	7.6476	2.5459	2.7729	2.7729	4.1972	4.1972	2.1452	2.1452	5.2174	5.2174	1.0872	1.0872	6.6072	6.6072	2.1449	2.1449	8.5563	7.7690	7.7690	3.4874	2.8099	2.8099
C6	3.9170	2.5511	5.1020	1.5256	6.4320		7.6531	1.5247	8.9631	4.1972	4.1972	2.7732	2.7732	5.2167	5.2167	2.1444	2.1444	6.6075	6.6075	1.0863	1.0863	7.7309	7.7309	2.1678	2.1663	2.1663	9.8122	9.1319	9.1319
C7	3.9170	5.1020	2.5511	6.4320	1.5256	7.6531		8.9631	1.5247	4.1972	4.1972	5.2167	5.2167	2.7732	2.7732	6.6075	6.6075	2.1444	2.1444	7.7309	7.7309	1.0863	1.0863	9.8122	9.1319	9.1319	2.1678	2.1663	2.1663
C8	5.0967	3.9134	6.4278	2.5459	7.6476	1.5247	8.9631		10.1935	5.2105	5.2105	4.1949	4.1949	6.6031	6.6031	2.7657	2.7657	7.7250	7.7250	2.1451	2.1451	9.0904	9.0904	1.0839	1.0848	1.0848	11.0975	10.2956	10.2956
C9	5.0967	6.4278	3.9134	7.6476	2.5459	8.9631	1.5247	10.1935		5.2105	5.2105	6.6031	6.6031	4.1949	4.1949	7.7250	7.7250	2.7657	2.7657	9.0904	9.0904	2.1451	2.1451	11.0975	10.2956	10.2956	1.0839	1.0848	1.0848
H10	1.0871	2.1453	2.1453	2.7729	2.7729	4.1972	4.1972	5.2105	5.2105		1.7392	2.4931	3.0398	3.0398	2.4931	2.5520	3.0883	3.0883	2.5520	4.7177	4.3856	4.3856	4.7177	6.1779	5.4298	5.1416	6.1779	5.1416	5.4298
H11	1.0871	2.1453	2.1453	2.7729	2.7729	4.1972	4.1972	5.2105	5.2105	1.7392		3.0398	2.4931	2.4931	3.0398	3.0883	2.5520	2.5520	3.0883	4.3856	4.7177	4.7177	4.3856	6.1779	5.1416	5.4298	6.1779	5.4298	5.1416
H12	2.1454	1.0871	2.7730	2.1452	4.1972	2.7732	5.2167	4.1949	6.6031	2.4931	3.0398		1.7393	3.0875	2.5511	2.4936	3.0403	4.7184	4.3862	3.0882	2.5521	5.1032	5.3913	4.8662	4.7488	4.4165	7.3625	6.7630	6.9846
H13	2.1454	1.0871	2.7730	2.1452	4.1972	2.7732	5.2167	4.1949	6.6031	3.0398	2.4931	1.7393		2.5511	3.0875	3.0403	2.4936	4.3862	4.7184	2.5521	3.0882	5.3913	5.1032	4.8662	4.4165	4.7488	7.3625	6.9846	6.7630
H14	2.1454	2.7730	1.0871	4.1972	2.1452	5.2167	2.7732	6.6031	4.1949	3.0398	2.4931	3.0875	2.5511		1.7393	4.7184	4.3862	2.4936	3.0403	5.1032	5.3913	3.0882	2.5521	7.3625	6.7630	6.9846	4.8662	4.7488	4.4165
H15	2.1454	2.7730	1.0871	4.1972	2.1452	5.2167	2.7732	6.6031	4.1949	2.4931	3.0398	2.5511	3.0875	1.7393		4.3862	4.7184	3.0403	2.4936	5.3913	5.1032	2.5521	3.0882	7.3625	6.9846	6.7630	4.8662	4.4165	4.7488
H16	2.7739	2.1460	4.1982	1.0872	5.2174	2.1444	6.6075	2.7657	7.7250	2.5520	3.0883	2.4936	3.0403	4.7184	4.3862		1.7394	5.3922	5.1039	3.0387	2.4920	6.7292	6.9503	3.7604	3.1230	2.5897	8.6728	7.6936	7.8891
H17	2.7739	2.1460	4.1982	1.0872	5.2174	2.1444	6.6075	2.7657	7.7250	3.0883	2.5520	3.0403	2.4936	4.3862	4.7184	1.7394		5.1039	5.3922	2.4920	3.0387	6.9503	6.7292	3.7604	2.5897	3.1230	8.6728	7.8891	7.6936
H18	2.7739	4.1982	2.1460	5.2174	1.0872	6.6075	2.1444	7.7250	2.7657	3.0883	2.5520	4.7184	4.3862	2.4936	3.0403	5.3922	5.1039		1.7394	6.7292	6.9503	3.0387	2.4920	8.6728	7.6936	7.8891	3.7604	3.1230	2.5897
H19	2.7739	4.1982	2.1460	5.2174	1.0872	6.6075	2.1444	7.7250	2.7657	2.5520	3.0883	4.3862	4.7184	3.0403	2.4936	5.1039	5.3922	1.7394		6.9503	6.7292	2.4920	3.0387	8.6728	7.8891	7.6936	3.7604	2.5897	3.1230
H20	4.1978	2.7736	5.2174	2.1449	6.6072	1.0863	7.7309	2.1451	9.0904	4.7177	4.3856	3.0882	2.5521	5.1032	5.3913	3.0387	2.4920	6.7292	6.9503		1.7384	7.8502	7.6553	2.4821	2.5058	3.0535	9.8878	9.3832	9.2196
H21	4.1978	2.7736	5.2174	2.1449	6.6072	1.0863	7.7309	2.1451	9.0904	4.3856	4.7177	2.5521	3.0882	5.3913	5.1032	2.4920	3.0387	6.9503	6.7292	1.7384		7.6553	7.8502	2.4821	3.0535	2.5058	9.8878	9.2196	9.3832
H22	4.1978	5.2174	2.7736	6.6072	2.1449	7.7309	1.0863	9.0904	2.1451	4.3856	4.7177	5.1032	5.3913	3.0882	2.5521	6.7292	6.9503	3.0387	2.4920	7.8502	7.6553		1.7384	9.8878	9.3832	9.2196	2.4821	2.5058	3.0535
H23	4.1978	5.2174	2.7736	6.6072	2.1449	7.7309	1.0863	9.0904	2.1451	4.7177	4.3856	5.3913	5.1032	2.5521	3.0882	6.9503	6.7292	2.4920	3.0387	7.6553	7.8502	1.7384		9.8878	9.2196	9.3832	2.4821	3.0535	2.5058
H24	6.0149	4.7129	7.2620	3.4874	8.5563	2.1678	9.8122	1.0839	11.0975	6.1779	6.1779	4.8662	4.8662	7.3625	7.3625	3.7604	3.7604	8.6728	8.6728	2.4821	2.4821	9.8878	9.8878		1.7517	1.7517	11.9664	11.2304	11.2304
H25	5.2554	4.2323	6.6441	2.8099	7.7690	2.1663	9.1319	1.0848	10.2956	5.4298	5.1416	4.7488	4.4165	6.7630	6.9846	3.1230	2.5897	7.6936	7.8891	2.5058	3.0535	9.3832	9.2196	1.7517		1.7515	11.2304	10.4313	10.2833
H26	5.2554	4.2323	6.6441	2.8099	7.7690	2.1663	9.1319	1.0848	10.2956	5.1416	5.4298	4.4165	4.7488	6.9846	6.7630	2.5897	3.1230	7.8891	7.6936	3.0535	2.5058	9.2196	9.3832	1.7517	1.7515		11.2304	10.2833	10.4313
H27	6.0149	7.2620	4.7129	8.5563	3.4874	9.8122	2.1678	11.0975	1.0839	6.1779	6.1779	7.3625	7.3625	4.8662	4.8662	8.6728	8.6728	3.7604	3.7604	9.8878	9.8878	2.4821	2.4821	11.9664	11.2304	11.2304		1.7517	1.7517
H28	5.2554	6.6441	4.2323	7.7690	2.8099	9.1319	2.1663	10.2956	1.0848	5.1416	5.4298	6.7630	6.9846	4.7488	4.4165	7.6936	7.8891	3.1230	2.5897	9.3832	9.2196	2.5058	3.0535	11.2304	10.4313	10.2833	1.7517		1.7515
H29	5.2554	6.6441	4.2323	7.7690	2.8099	9.1319	2.1663	10.2956	1.0848	5.4298	5.1416	6.9846	6.7630	4.4165	4.7488	7.8891	7.6936	2.5897	3.1230	9.2196	9.3832	3.0535	2.5058	11.2304	10.2833	10.4313	1.7517	1.7515

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.427		C1	C2	H12	109.234
C1	C2	H13	109.234		C1	C3	C5	113.427
C1	C3	H14	109.234		C1	C3	H15	109.234
C2	C1	C3	113.424		C2	C1	H10	109.230
C2	C1	H11	109.230		C2	C4	C6	113.458
C2	C4	H16	109.283		C2	C4	H17	109.283
C3	C1	H10	109.230		C3	C1	H11	109.230
C3	C5	C7	113.458		C3	C5	H18	109.283
C3	C5	H19	109.283		C4	C2	H12	109.223
C4	C2	H13	109.223		C4	C6	C8	113.156
C4	C6	H20	109.255		C4	C6	H21	109.255
C5	C3	H14	109.223		C5	C3	H15	109.223
C5	C7	C9	113.156		C5	C7	H22	109.255
C5	C7	H23	109.255		C6	C4	H16	109.162
C6	C4	H17	109.162		C6	C8	H24	111.282
C6	C8	H25	111.108		C6	C8	H26	111.108
C7	C5	H14	96.679		C7	C5	H15	96.679
C7	C9	H27	111.282		C7	C9	H28	111.108
C7	C9	H29	111.108		C8	C6	H20	109.327
C8	C6	H21	109.327		C9	C7	H22	109.327
C9	C7	H23	109.327		H10	C1	H11	106.247
H12	C2	H13	106.249		H14	C3	H15	106.249
H16	C4	H17	106.240		H18	C5	H19	106.240
H20	C6	H21	106.290		H22	C7	H23	106.290
H24	C8	H25	107.752		H24	C8	H26	107.752
H25	C8	H26	107.668		H27	C9	H28	107.752
H27	C9	H29	107.752		H28	C9	H29	107.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.051
2	C	-0.056
3	C	-0.056
4	C	-0.062
5	C	-0.062
6	C	-0.021
7	C	-0.021
8	C	-0.192
9	C	-0.192
10	H	0.031
11	H	0.031
12	H	0.030
13	H	0.030
14	H	0.030
15	H	0.030
16	H	0.029
17	H	0.029
18	H	0.029
19	H	0.029
20	H	0.026
21	H	0.026
22	H	0.026
23	H	0.026
24	H	0.060
25	H	0.047
26	H	0.047
27	H	0.060
28	H	0.047
29	H	0.047

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	-0.089	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.822 0.000 0.000 y 0.000 -64.577 0.000 z 0.000 0.000 -63.171

Traceless   x y z x 3.052 0.000 0.000 y 0.000 -2.581 0.000 z 0.000 0.000 -0.472

Polar 3z2-r2 -0.943 x2-y2 3.756 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	13.406	0.000	0.000
y	0.000	19.560	0.000
z	0.000	0.000	14.147

<r²> (average value of r²) Ų

<r2>	937.121
(<r2>)1/2	30.612