All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-355.024132
Energy at 298.15K	-355.045702
HF Energy	-355.024132
Nuclear repulsion energy	445.679287

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 B3PW91/cc-pVTZ

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	3101	2982	46.18
2	A1	3029	2913	55.97
3	A1	3023	2907	176.23
4	A1	3016	2900	5.51
5	A1	3005	2890	1.39
6	A1	3004	2889	0.52
7	A1	1509	1451	15.25
8	A1	1500	1442	1.12
9	A1	1487	1430	0.13
10	A1	1481	1424	0.00
11	A1	1478	1421	0.00
12	A1	1407	1353	2.38
13	A1	1400	1346	1.20
14	A1	1364	1312	0.05
15	A1	1283	1233	0.00
16	A1	1158	1114	0.63
17	A1	1082	1040	0.55
18	A1	1046	1006	0.32
19	A1	1026	986	0.23
20	A1	900	865	1.10
21	A1	493	474	0.03
22	A1	286	275	0.01
23	A1	241	231	0.00
24	A1	60	58	0.00
25	A2	3096	2977	0.00
26	A2	3062	2944	0.00
27	A2	3042	2925	0.00
28	A2	3026	2909	0.00
29	A2	1492	1434	0.00
30	A2	1338	1286	0.00
31	A2	1324	1273	0.00
32	A2	1302	1252	0.00
33	A2	1225	1178	0.00
34	A2	1043	1003	0.00
35	A2	905	870	0.00
36	A2	776	746	0.00
37	A2	730	702	0.00
38	A2	240	231	0.00
39	A2	164	158	0.00
40	A2	101	97	0.00
41	A2	70	68	0.00
42	B1	3096	2977	120.64
43	B1	3069	2951	151.29
44	B1	3053	2935	2.47
45	B1	3032	2916	0.06
46	B1	3023	2907	0.03
47	B1	1492	1434	14.62
48	B1	1335	1283	0.21
49	B1	1326	1275	0.72
50	B1	1265	1217	0.02
51	B1	1201	1155	0.04
52	B1	979	941	0.42
53	B1	833	801	0.85
54	B1	742	713	1.53
55	B1	729	701	7.75
56	B1	239	230	0.00
57	B1	158	152	0.00
58	B1	121	116	0.00
59	B1	44	42	0.00
60	B2	3101	2982	32.22
61	B2	3029	2913	49.33
62	B2	3021	2905	0.43
63	B2	3009	2894	0.02
64	B2	3003	2888	0.01
65	B2	1505	1447	0.66
66	B2	1493	1436	1.20
67	B2	1483	1426	0.67
68	B2	1478	1421	0.01
69	B2	1407	1353	1.74
70	B2	1399	1345	0.77
71	B2	1390	1337	0.93
72	B2	1326	1275	1.06
73	B2	1238	1191	0.94
74	B2	1109	1066	4.56
75	B2	1080	1038	0.02
76	B2	1071	1030	0.01
77	B2	1006	968	0.11
78	B2	902	868	2.71
79	B2	454	436	0.11
80	B2	392	377	0.03
81	B2	156	150	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60050.1 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 57744.2 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 B3PW91/cc-pVTZ

A	B	C
0.31446	0.01159	0.01139

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.276	-0.477
C3	0.000	-1.276	-0.477
C4	0.000	2.551	0.358
C5	0.000	-2.551	0.358
C6	0.000	3.827	-0.475
C7	0.000	-3.827	-0.475
C8	0.000	5.095	0.369
C9	0.000	-5.095	0.369
H10	0.875	0.000	1.018
H11	-0.875	0.000	1.018
H12	0.875	1.276	-1.138
H13	-0.875	1.276	-1.138
H14	-0.875	-1.276	-1.138
H15	0.875	-1.276	-1.138
H16	0.875	2.551	1.019
H17	-0.875	2.551	1.019
H18	-0.875	-2.551	1.019
H19	0.875	-2.551	1.019
H20	-0.874	3.827	-1.135
H21	0.874	3.827	-1.135
H22	0.874	-3.827	-1.135
H23	-0.874	-3.827	-1.135
H24	0.000	5.992	-0.254
H25	-0.881	5.140	1.014
H26	0.881	5.140	1.014
H27	0.000	-5.992	-0.254
H28	0.881	-5.140	1.014
H29	-0.881	-5.140	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		1.5241	1.5241	2.5506	2.5506	3.9167	3.9167	5.0950	5.0950	1.0962	1.0962	2.1511	2.1511	2.1511	2.1511	2.7769	2.7769	2.7769	2.7769	4.1990	4.1990	4.1990	4.1990	6.0229	5.2559	5.2559	6.0229	5.2559	5.2559
C2	1.5241		2.5512	1.5239	3.9162	2.5517	5.1029	3.9119	6.4265	2.1510	2.1510	1.0962	1.0962	2.7769	2.7769	2.1515	2.1515	4.2007	4.2007	2.7756	2.7756	5.2181	5.2181	4.7216	4.2344	4.2344	7.2709	6.6449	6.6449
C3	1.5241	2.5512		3.9162	1.5239	5.1029	2.5517	6.4265	3.9119	2.1510	2.1510	2.7769	2.7769	1.0962	1.0962	4.2007	4.2007	2.1515	2.1515	5.2181	5.2181	2.7756	2.7756	7.2709	6.6449	6.6449	4.7216	4.2344	4.2344
C4	2.5506	1.5239	3.9162		5.1012	1.5243	6.4321	2.5444	7.6456	2.7760	2.7760	2.1509	2.1509	4.2003	4.2003	1.0963	1.0963	5.2182	5.2182	2.1493	2.1493	6.6075	6.6075	3.4952	2.8125	2.8125	8.5643	7.7684	7.7684
C5	2.5506	3.9162	1.5239	5.1012		6.4321	1.5243	7.6456	2.5444	2.7760	2.7760	4.2003	4.2003	2.1509	2.1509	5.2182	5.2182	1.0963	1.0963	6.6075	6.6075	2.1493	2.1493	8.5643	7.7684	7.7684	3.4952	2.8125	2.8125
C6	3.9167	2.5517	5.1029	1.5243	6.4321		7.6547	1.5227	8.9621	4.2002	4.2002	2.7775	2.7775	5.2198	5.2198	2.1505	2.1505	6.6091	6.6091	1.0952	1.0952	7.7318	7.7318	2.1758	2.1714	2.1714	9.8217	9.1324	9.1324
C7	3.9167	5.1029	2.5517	6.4321	1.5243	7.6547		8.9621	1.5227	4.2002	4.2002	5.2198	5.2198	2.7775	2.7775	6.6091	6.6091	2.1505	2.1505	7.7318	7.7318	1.0952	1.0952	9.8217	9.1324	9.1324	2.1758	2.1714	2.1714
C8	5.0950	3.9119	6.4265	2.5444	7.6456	1.5227	8.9621		10.1900	5.2101	5.2101	4.1977	4.1977	6.6047	6.6047	2.7674	2.7674	7.7234	7.7234	2.1526	2.1526	9.0894	9.0894	1.0918	1.0929	1.0929	11.1043	10.2928	10.2928
C9	5.0950	6.4265	3.9119	7.6456	2.5444	8.9621	1.5227	10.1900		5.2101	5.2101	6.6047	6.6047	4.1977	4.1977	7.7234	7.7234	2.7674	2.7674	9.0894	9.0894	2.1526	2.1526	11.1043	10.2928	10.2928	1.0918	1.0929	1.0929
H10	1.0962	2.1510	2.1510	2.7760	2.7760	4.2002	4.2002	5.2101	5.2101		1.7492	2.5048	3.0552	3.0552	2.5048	2.5511	3.0932	3.0932	2.5511	4.7259	4.3904	4.3904	4.7259	6.1875	5.4313	5.1397	6.1875	5.1397	5.4313
H11	1.0962	2.1510	2.1510	2.7760	2.7760	4.2002	4.2002	5.2101	5.2101	1.7492		3.0552	2.5048	2.5048	3.0552	3.0932	2.5511	2.5511	3.0932	4.3904	4.7259	4.7259	4.3904	6.1875	5.1397	5.4313	6.1875	5.4313	5.1397
H12	2.1511	1.0962	2.7769	2.1509	4.2003	2.7775	5.2198	4.1977	6.6047	2.5048	3.0552		1.7494	3.0937	2.5517	2.5053	3.0556	4.7282	4.3927	3.0926	2.5507	5.1024	5.3937	4.8772	4.7583	4.4225	7.3733	6.7667	6.9908
H13	2.1511	1.0962	2.7769	2.1509	4.2003	2.7775	5.2198	4.1977	6.6047	3.0552	2.5048	1.7494		2.5517	3.0937	3.0556	2.5053	4.3927	4.7282	2.5507	3.0926	5.3937	5.1024	4.8772	4.4225	4.7583	7.3733	6.9908	6.7667
H14	2.1511	2.7769	1.0962	4.2003	2.1509	5.2198	2.7775	6.6047	4.1977	3.0552	2.5048	3.0937	2.5517		1.7494	4.7282	4.3927	2.5053	3.0556	5.1024	5.3937	3.0926	2.5507	7.3733	6.7667	6.9908	4.8772	4.7583	4.4225
H15	2.1511	2.7769	1.0962	4.2003	2.1509	5.2198	2.7775	6.6047	4.1977	2.5048	3.0552	2.5517	3.0937	1.7494		4.3927	4.7282	3.0556	2.5053	5.3937	5.1024	2.5507	3.0926	7.3733	6.9908	6.7667	4.8772	4.4225	4.7583
H16	2.7769	2.1515	4.2007	1.0963	5.2182	2.1505	6.6091	2.7674	7.7234	2.5511	3.0932	2.5053	3.0556	4.7282	4.3927		1.7492	5.3938	5.1023	3.0532	2.5028	6.7314	6.9549	3.7713	3.1278	2.5886	8.6814	7.6909	7.8887
H17	2.7769	2.1515	4.2007	1.0963	5.2182	2.1505	6.6091	2.7674	7.7234	3.0932	2.5511	3.0556	2.5053	4.3927	4.7282	1.7492		5.1023	5.3938	2.5028	3.0532	6.9549	6.7314	3.7713	2.5886	3.1278	8.6814	7.8887	7.6909
H18	2.7769	4.2007	2.1515	5.2182	1.0963	6.6091	2.1505	7.7234	2.7674	3.0932	2.5511	4.7282	4.3927	2.5053	3.0556	5.3938	5.1023		1.7492	6.7314	6.9549	3.0532	2.5028	8.6814	7.6909	7.8887	3.7713	3.1278	2.5886
H19	2.7769	4.2007	2.1515	5.2182	1.0963	6.6091	2.1505	7.7234	2.7674	2.5511	3.0932	4.3927	4.7282	3.0556	2.5053	5.1023	5.3938	1.7492		6.9549	6.7314	2.5028	3.0532	8.6814	7.8887	7.6909	3.7713	2.5886	3.1278
H20	4.1990	2.7756	5.2181	2.1493	6.6075	1.0952	7.7318	2.1526	9.0894	4.7259	4.3904	3.0926	2.5507	5.1024	5.3937	3.0532	2.5028	6.7314	6.9549		1.7483	7.8502	7.6531	2.4958	2.5181	3.0694	9.8965	9.3857	9.2201
H21	4.1990	2.7756	5.2181	2.1493	6.6075	1.0952	7.7318	2.1526	9.0894	4.3904	4.7259	2.5507	3.0926	5.3937	5.1024	2.5028	3.0532	6.9549	6.7314	1.7483		7.6531	7.8502	2.4958	3.0694	2.5181	9.8965	9.2201	9.3857
H22	4.1990	5.2181	2.7756	6.6075	2.1493	7.7318	1.0952	9.0894	2.1526	4.3904	4.7259	5.1024	5.3937	3.0926	2.5507	6.7314	6.9549	3.0532	2.5028	7.8502	7.6531		1.7483	9.8965	9.3857	9.2201	2.4958	2.5181	3.0694
H23	4.1990	5.2181	2.7756	6.6075	2.1493	7.7318	1.0952	9.0894	2.1526	4.7259	4.3904	5.3937	5.1024	2.5507	3.0926	6.9549	6.7314	2.5028	3.0532	7.6531	7.8502	1.7483		9.8965	9.2201	9.3857	2.4958	3.0694	2.5181
H24	6.0229	4.7216	7.2709	3.4952	8.5643	2.1758	9.8217	1.0918	11.1043	6.1875	6.1875	4.8772	4.8772	7.3733	7.3733	3.7713	3.7713	8.6814	8.6814	2.4958	2.4958	9.8965	9.8965		1.7633	1.7633	11.9838	11.2381	11.2381
H25	5.2559	4.2344	6.6449	2.8125	7.7684	2.1714	9.1324	1.0929	10.2928	5.4313	5.1397	4.7583	4.4225	6.7667	6.9908	3.1278	2.5886	7.6909	7.8887	2.5181	3.0694	9.3857	9.2201	1.7633		1.7620	11.2381	10.4293	10.2794
H26	5.2559	4.2344	6.6449	2.8125	7.7684	2.1714	9.1324	1.0929	10.2928	5.1397	5.4313	4.4225	4.7583	6.9908	6.7667	2.5886	3.1278	7.8887	7.6909	3.0694	2.5181	9.2201	9.3857	1.7633	1.7620		11.2381	10.2794	10.4293
H27	6.0229	7.2709	4.7216	8.5643	3.4952	9.8217	2.1758	11.1043	1.0918	6.1875	6.1875	7.3733	7.3733	4.8772	4.8772	8.6814	8.6814	3.7713	3.7713	9.8965	9.8965	2.4958	2.4958	11.9838	11.2381	11.2381		1.7633	1.7633
H28	5.2559	6.6449	4.2344	7.7684	2.8125	9.1324	2.1714	10.2928	1.0929	5.1397	5.4313	6.7667	6.9908	4.7583	4.4225	7.6909	7.8887	3.1278	2.5886	9.3857	9.2201	2.5181	3.0694	11.2381	10.4293	10.2794	1.7633		1.7620
H29	5.2559	6.6449	4.2344	7.7684	2.8125	9.1324	2.1714	10.2928	1.0929	5.4313	5.1397	6.9908	6.7667	4.4225	4.7583	7.8887	7.6909	2.5886	3.1278	9.2201	9.3857	3.0694	2.5181	11.2381	10.2794	10.4293	1.7633	1.7620

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.608		C1	C2	H12	109.270
C1	C2	H13	109.270		C1	C3	C5	113.608
C1	C3	H14	109.270		C1	C3	H15	109.270
C2	C1	C3	113.641		C2	C1	H10	109.262
C2	C1	H11	109.262		C2	C4	C6	113.677
C2	C4	H16	109.309		C2	C4	H17	109.309
C3	C1	H10	109.262		C3	C1	H11	109.262
C3	C5	C7	113.677		C3	C5	H18	109.309
C3	C5	H19	109.309		C4	C2	H12	109.267
C4	C2	H13	109.267		C4	C6	C8	113.244
C4	C6	H20	109.177		C4	C6	H21	109.177
C5	C3	H14	109.267		C5	C3	H15	109.267
C5	C7	C9	113.244		C5	C7	H22	109.177
C5	C7	H23	109.177		C6	C4	H16	109.204
C6	C4	H17	109.204		C6	C8	H24	111.592
C6	C8	H25	111.170		C6	C8	H26	111.170
C7	C5	H14	96.698		C7	C5	H15	96.698
C7	C9	H27	111.592		C7	C9	H28	111.170
C7	C9	H29	111.170		C8	C6	H20	109.537
C8	C6	H21	109.537		C9	C7	H22	109.537
C9	C7	H23	109.537		H10	C1	H11	105.861
H12	C2	H13	105.870		H14	C3	H15	105.870
H16	C4	H17	105.842		H18	C5	H19	105.842
H20	C6	H21	105.906		H22	C7	H23	105.906
H24	C8	H25	107.636		H24	C8	H26	107.636
H25	C8	H26	107.439		H27	C9	H28	107.636
H27	C9	H29	107.636		H28	C9	H29	107.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.155
2	C	-0.153
3	C	-0.153
4	C	-0.145
5	C	-0.145
6	C	-0.152
7	C	-0.152
8	C	-0.285
9	C	-0.285
10	H	0.078
11	H	0.078
12	H	0.078
13	H	0.078
14	H	0.078
15	H	0.078
16	H	0.077
17	H	0.077
18	H	0.077
19	H	0.077
20	H	0.080
21	H	0.080
22	H	0.080
23	H	0.080
24	H	0.092
25	H	0.085
26	H	0.085
27	H	0.092
28	H	0.085
29	H	0.085

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	-0.081	0.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.315 0.000 0.000 y 0.000 -63.438 0.000 z 0.000 0.000 -62.473

Traceless   x y z x 2.640 0.000 0.000 y 0.000 -2.044 0.000 z 0.000 0.000 -0.597

Polar 3z2-r2 -1.193 x2-y2 3.123 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	13.909	0.000	0.000
y	0.000	21.188	0.000
z	0.000	0.000	14.857

<r²> (average value of r²) Ų

<r2>	936.208
(<r2>)1/2	30.598