All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-354.694500
Energy at 298.15K	-354.716112
HF Energy	-354.694500
Nuclear repulsion energy	446.529406

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 PBE1PBE/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	3116	2994	42.81
2	A1	3040	2921	52.02
3	A1	3034	2916	167.02
4	A1	3026	2908	11.10
5	A1	3015	2898	1.82
6	A1	3015	2897	0.42
7	A1	1508	1450	16.77
8	A1	1499	1441	1.03
9	A1	1487	1429	0.11
10	A1	1480	1422	0.00
11	A1	1477	1419	0.00
12	A1	1408	1353	0.56
13	A1	1406	1351	3.49
14	A1	1365	1312	0.02
15	A1	1281	1231	0.00
16	A1	1166	1120	0.61
17	A1	1094	1051	0.59
18	A1	1059	1018	0.36
19	A1	1034	994	0.22
20	A1	906	871	1.23
21	A1	495	476	0.03
22	A1	287	276	0.01
23	A1	243	233	0.00
24	A1	60	58	0.00
25	A2	3109	2988	0.00
26	A2	3074	2954	0.00
27	A2	3055	2936	0.00
28	A2	3038	2919	0.00
29	A2	1491	1433	0.00
30	A2	1338	1286	0.00
31	A2	1324	1272	0.00
32	A2	1303	1252	0.00
33	A2	1227	1179	0.00
34	A2	1042	1001	0.00
35	A2	904	869	0.00
36	A2	776	745	0.00
37	A2	731	703	0.00
38	A2	242	233	0.00
39	A2	166	159	0.00
40	A2	101	97	0.00
41	A2	70	68	0.00
42	B1	3109	2988	114.47
43	B1	3081	2961	146.89
44	B1	3065	2946	1.80
45	B1	3045	2926	0.13
46	B1	3035	2916	0.04
47	B1	1491	1433	15.57
48	B1	1335	1283	0.21
49	B1	1327	1275	0.76
50	B1	1266	1217	0.01
51	B1	1203	1156	0.05
52	B1	978	940	0.44
53	B1	833	800	0.88
54	B1	742	713	1.58
55	B1	731	702	7.96
56	B1	242	233	0.00
57	B1	159	153	0.00
58	B1	122	117	0.00
59	B1	44	42	0.00
60	B2	3116	2994	31.64
61	B2	3040	2921	45.97
62	B2	3032	2914	0.31
63	B2	3020	2902	0.02
64	B2	3014	2896	0.01
65	B2	1505	1446	0.80
66	B2	1493	1435	1.27
67	B2	1482	1424	0.68
68	B2	1477	1419	0.01
69	B2	1410	1355	0.72
70	B2	1405	1350	2.98
71	B2	1394	1339	0.39
72	B2	1325	1274	0.83
73	B2	1237	1189	0.57
74	B2	1114	1070	4.74
75	B2	1092	1050	0.06
76	B2	1083	1041	0.01
77	B2	1020	980	0.10
78	B2	907	872	2.93
79	B2	457	439	0.11
80	B2	394	379	0.02
81	B2	157	151	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60235.3 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 57886.1 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 PBE1PBE/cc-pVTZ

A	B	C
0.31456	0.01165	0.01145

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.356
C2	0.000	1.272	-0.477
C3	0.000	-1.272	-0.477
C4	0.000	2.544	0.357
C5	0.000	-2.544	0.357
C6	0.000	3.817	-0.475
C7	0.000	-3.817	-0.475
C8	0.000	5.081	0.369
C9	0.000	-5.081	0.369
H10	0.875	0.000	1.017
H11	-0.875	0.000	1.017
H12	0.875	1.272	-1.138
H13	-0.875	1.272	-1.138
H14	-0.875	-1.272	-1.138
H15	0.875	-1.272	-1.138
H16	0.875	2.544	1.018
H17	-0.875	2.544	1.018
H18	-0.875	-2.544	1.018
H19	0.875	-2.544	1.018
H20	-0.875	3.816	-1.135
H21	0.875	3.816	-1.135
H22	0.875	-3.816	-1.135
H23	-0.875	-3.816	-1.135
H24	0.000	5.980	-0.250
H25	-0.881	5.123	1.015
H26	0.881	5.123	1.015
H27	0.000	-5.980	-0.250
H28	0.881	-5.123	1.015
H29	-0.881	-5.123	1.015

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		1.5206	1.5206	2.5439	2.5439	3.9067	3.9067	5.0809	5.0809	1.0966	1.0966	2.1485	2.1485	2.1485	2.1485	2.7709	2.7709	2.7709	2.7709	4.1891	4.1891	4.1891	4.1891	6.0105	5.2396	5.2396	6.0105	5.2396	5.2396
C2	1.5206		2.5444	1.5204	3.9060	2.5451	5.0895	3.9015	6.4092	2.1484	2.1484	1.0966	1.0966	2.7708	2.7708	2.1490	2.1490	4.1912	4.1912	2.7691	2.7691	5.2045	5.2045	4.7131	4.2224	4.2224	7.2556	6.6255	6.6255
C3	1.5206	2.5444		3.9060	1.5204	5.0895	2.5451	6.4092	3.9015	2.1484	2.1484	2.7708	2.7708	1.0966	1.0966	4.1912	4.1912	2.1490	2.1490	5.2045	5.2045	2.7691	2.7691	7.2556	6.6255	6.6255	4.7131	4.2224	4.2224
C4	2.5439	1.5204	3.9060		5.0878	1.5208	6.4153	2.5370	7.6247	2.7700	2.7700	2.1483	2.1483	4.1908	4.1908	1.0967	1.0967	5.2052	5.2052	2.1464	2.1464	6.5906	6.5906	3.4892	2.8037	2.8037	8.5453	7.7452	7.7452
C5	2.5439	3.9060	1.5204	5.0878		6.4153	1.5208	7.6247	2.5370	2.7700	2.7700	4.1908	4.1908	2.1483	2.1483	5.2052	5.2052	1.0967	1.0967	6.5906	6.5906	2.1464	2.1464	8.5453	7.7452	7.7452	3.4892	2.8037	2.8037
C6	3.9067	2.5451	5.0895	1.5208	6.4153		7.6346	1.5197	8.9381	4.1908	4.1908	2.7716	2.7716	5.2067	5.2067	2.1480	2.1480	6.5928	6.5928	1.0955	1.0955	7.7114	7.7114	2.1742	2.1680	2.1680	9.7997	9.1061	9.1061
C7	3.9067	5.0895	2.5451	6.4153	1.5208	7.6346		8.9381	1.5197	4.1908	4.1908	5.2067	5.2067	2.7716	2.7716	6.5928	6.5928	2.1480	2.1480	7.7114	7.7114	1.0955	1.0955	9.7997	9.1061	9.1061	2.1742	2.1680	2.1680
C8	5.0809	3.9015	6.4092	2.5370	7.6247	1.5197	8.9381		10.1617	5.1962	5.1962	4.1882	4.1882	6.5879	6.5879	2.7603	2.7603	7.7027	7.7027	2.1511	2.1511	9.0653	9.0653	1.0919	1.0931	1.0931	11.0780	10.2620	10.2620
C9	5.0809	6.4092	3.9015	7.6247	2.5370	8.9381	1.5197	10.1617		5.1962	5.1962	6.5879	6.5879	4.1882	4.1882	7.7027	7.7027	2.7603	2.7603	9.0653	9.0653	2.1511	2.1511	11.0780	10.2620	10.2620	1.0919	1.0931	1.0931
H10	1.0966	2.1484	2.1484	2.7700	2.7700	4.1908	4.1908	5.1962	5.1962		1.7501	2.5022	3.0536	3.0536	2.5022	2.5445	3.0882	3.0882	2.5445	4.7172	4.3807	4.3807	4.7172	6.1750	5.4155	5.1228	6.1750	5.1228	5.4155
H11	1.0966	2.1484	2.1484	2.7700	2.7700	4.1908	4.1908	5.1962	5.1962	1.7501		3.0536	2.5022	2.5022	3.0536	3.0882	2.5445	2.5445	3.0882	4.3807	4.7172	4.7172	4.3807	6.1750	5.1228	5.4155	6.1750	5.4155	5.1228
H12	2.1485	1.0966	2.7708	2.1483	4.1908	2.7716	5.2067	4.1882	6.5879	2.5022	3.0536		1.7503	3.0886	2.5448	2.5027	3.0540	4.7199	4.3834	3.0872	2.5435	5.0883	5.3807	4.8696	4.7480	4.4112	7.3585	6.7477	6.9725
H13	2.1485	1.0966	2.7708	2.1483	4.1908	2.7716	5.2067	4.1882	6.5879	3.0536	2.5022	1.7503		2.5448	3.0886	3.0540	2.5027	4.3834	4.7199	2.5435	3.0872	5.3807	5.0883	4.8696	4.4112	4.7480	7.3585	6.9725	6.7477
H14	2.1485	2.7708	1.0966	4.1908	2.1483	5.2067	2.7716	6.5879	4.1882	3.0536	2.5022	3.0886	2.5448		1.7503	4.7199	4.3834	2.5027	3.0540	5.0883	5.3807	3.0872	2.5435	7.3585	6.7477	6.9725	4.8696	4.7480	4.4112
H15	2.1485	2.7708	1.0966	4.1908	2.1483	5.2067	2.7716	6.5879	4.1882	2.5022	3.0536	2.5448	3.0886	1.7503		4.3834	4.7199	3.0540	2.5027	5.3807	5.0883	2.5435	3.0872	7.3585	6.9725	6.7477	4.8696	4.4112	4.7480
H16	2.7709	2.1490	4.1912	1.0967	5.2052	2.1480	6.5928	2.7603	7.7027	2.5445	3.0882	2.5027	3.0540	4.7199	4.3834		1.7501	5.3815	5.0889	3.0513	2.4999	6.7147	6.9389	3.7650	3.1196	2.5783	8.6624	7.6673	7.8658
H17	2.7709	2.1490	4.1912	1.0967	5.2052	2.1480	6.5928	2.7603	7.7027	3.0882	2.5445	3.0540	2.5027	4.3834	4.7199	1.7501		5.0889	5.3815	2.4999	3.0513	6.9389	6.7147	3.7650	2.5783	3.1196	8.6624	7.8658	7.6673
H18	2.7709	4.1912	2.1490	5.2052	1.0967	6.5928	2.1480	7.7027	2.7603	3.0882	2.5445	4.7199	4.3834	2.5027	3.0540	5.3815	5.0889		1.7501	6.7147	6.9389	3.0513	2.4999	8.6624	7.6673	7.8658	3.7650	3.1196	2.5783
H19	2.7709	4.1912	2.1490	5.2052	1.0967	6.5928	2.1480	7.7027	2.7603	2.5445	3.0882	4.3834	4.7199	3.0540	2.5027	5.0889	5.3815	1.7501		6.9389	6.7147	2.4999	3.0513	8.6624	7.8658	7.6673	3.7650	2.5783	3.1196
H20	4.1891	2.7691	5.2045	2.1464	6.5906	1.0955	7.7114	2.1511	9.0653	4.7172	4.3807	3.0872	2.5435	5.0883	5.3807	3.0513	2.4999	6.7147	6.9389		1.7491	7.8297	7.6318	2.4959	2.5157	3.0678	9.8744	9.3597	9.1935
H21	4.1891	2.7691	5.2045	2.1464	6.5906	1.0955	7.7114	2.1511	9.0653	4.3807	4.7172	2.5435	3.0872	5.3807	5.0883	2.4999	3.0513	6.9389	6.7147	1.7491		7.6318	7.8297	2.4959	3.0678	2.5157	9.8744	9.1935	9.3597
H22	4.1891	5.2045	2.7691	6.5906	2.1464	7.7114	1.0955	9.0653	2.1511	4.3807	4.7172	5.0883	5.3807	3.0872	2.5435	6.7147	6.9389	3.0513	2.4999	7.8297	7.6318		1.7491	9.8744	9.3597	9.1935	2.4959	2.5157	3.0678
H23	4.1891	5.2045	2.7691	6.5906	2.1464	7.7114	1.0955	9.0653	2.1511	4.7172	4.3807	5.3807	5.0883	2.5435	3.0872	6.9389	6.7147	2.4999	3.0513	7.6318	7.8297	1.7491		9.8744	9.1935	9.3597	2.4959	3.0678	2.5157
H24	6.0105	4.7131	7.2556	3.4892	8.5453	2.1742	9.7997	1.0919	11.0780	6.1750	6.1750	4.8696	4.8696	7.3585	7.3585	3.7650	3.7650	8.6624	8.6624	2.4959	2.4959	9.8744	9.8744		1.7640	1.7640	11.9597	11.2092	11.2092
H25	5.2396	4.2224	6.6255	2.8037	7.7452	2.1680	9.1061	1.0931	10.2620	5.4155	5.1228	4.7480	4.4112	6.7477	6.9725	3.1196	2.5783	7.6673	7.8658	2.5157	3.0678	9.3597	9.1935	1.7640		1.7623	11.2092	10.3961	10.2456
H26	5.2396	4.2224	6.6255	2.8037	7.7452	2.1680	9.1061	1.0931	10.2620	5.1228	5.4155	4.4112	4.7480	6.9725	6.7477	2.5783	3.1196	7.8658	7.6673	3.0678	2.5157	9.1935	9.3597	1.7640	1.7623		11.2092	10.2456	10.3961
H27	6.0105	7.2556	4.7131	8.5453	3.4892	9.7997	2.1742	11.0780	1.0919	6.1750	6.1750	7.3585	7.3585	4.8696	4.8696	8.6624	8.6624	3.7650	3.7650	9.8744	9.8744	2.4959	2.4959	11.9597	11.2092	11.2092		1.7640	1.7640
H28	5.2396	6.6255	4.2224	7.7452	2.8037	9.1061	2.1680	10.2620	1.0931	5.1228	5.4155	6.7477	6.9725	4.7480	4.4112	7.6673	7.8658	3.1196	2.5783	9.3597	9.1935	2.5157	3.0678	11.2092	10.3961	10.2456	1.7640		1.7623
H29	5.2396	6.6255	4.2224	7.7452	2.8037	9.1061	2.1680	10.2620	1.0931	5.4155	5.1228	6.9725	6.7477	4.4112	4.7480	7.8658	7.6673	2.5783	3.1196	9.1935	9.3597	3.0678	2.5157	11.2092	10.2456	10.3961	1.7640	1.7623

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.548		C1	C2	H12	109.281
C1	C2	H13	109.281		C1	C3	C5	113.548
C1	C3	H14	109.281		C1	C3	H15	109.281
C2	C1	C3	113.576		C2	C1	H10	109.275
C2	C1	H11	109.275		C2	C4	C6	113.616
C2	C4	H16	109.322		C2	C4	H17	109.322
C3	C1	H10	109.275		C3	C1	H11	109.275
C3	C5	C7	113.616		C3	C5	H18	109.322
C3	C5	H19	109.322		C4	C2	H12	109.279
C4	C2	H13	109.279		C4	C6	C8	113.107
C4	C6	H20	109.161		C4	C6	H21	109.161
C5	C3	H14	109.279		C5	C3	H15	109.279
C5	C7	C9	113.107		C5	C7	H22	109.161
C5	C7	H23	109.161		C6	C4	H16	109.216
C6	C4	H17	109.216		C6	C8	H24	111.673
C6	C8	H25	111.100		C6	C8	H26	111.100
C7	C5	H14	96.619		C7	C5	H15	96.619
C7	C9	H27	111.673		C7	C9	H28	111.100
C7	C9	H29	111.100		C8	C6	H20	109.612
C8	C6	H21	109.612		C9	C7	H22	109.612
C9	C7	H23	109.612		H10	C1	H11	105.877
H12	C2	H13	105.888		H14	C3	H15	105.888
H16	C4	H17	105.858		H18	C5	H19	105.858
H20	C6	H21	105.936		H22	C7	H23	105.936
H24	C8	H25	107.672		H24	C8	H26	107.672
H25	C8	H26	107.431		H27	C9	H28	107.672
H27	C9	H29	107.672		H28	C9	H29	107.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.165
2	C	-0.162
3	C	-0.162
4	C	-0.156
5	C	-0.156
6	C	-0.167
7	C	-0.167
8	C	-0.309
9	C	-0.309
10	H	0.083
11	H	0.083
12	H	0.083
13	H	0.083
14	H	0.083
15	H	0.083
16	H	0.082
17	H	0.082
18	H	0.082
19	H	0.082
20	H	0.087
21	H	0.087
22	H	0.087
23	H	0.087
24	H	0.102
25	H	0.094
26	H	0.094
27	H	0.102
28	H	0.094
29	H	0.094

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	-0.083	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.479 0.000 0.000 y 0.000 -63.586 0.000 z 0.000 0.000 -62.668

Traceless   x y z x 2.648 0.000 0.000 y 0.000 -2.012 0.000 z 0.000 0.000 -0.636

Polar 3z2-r2 -1.272 x2-y2 3.107 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	13.910	0.000	0.000
y	0.000	21.098	0.000
z	0.000	0.000	14.843

<r²> (average value of r²) Ų

<r2>	931.667
(<r2>)1/2	30.523