All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-354.617026
Energy at 298.15K	-354.638698
HF Energy	-354.617026
Nuclear repulsion energy	444.954461

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 HSEh1PBE/cc-pVDZ

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	3137	3017	37.83
2	A1	3047	2931	21.74
3	A1	3039	2923	179.28
4	A1	3032	2916	37.97
5	A1	3024	2909	0.86
6	A1	3022	2907	2.39
7	A1	1487	1430	10.51
8	A1	1479	1423	1.09
9	A1	1466	1410	0.26
10	A1	1462	1406	0.00
11	A1	1457	1402	0.03
12	A1	1411	1357	0.31
13	A1	1396	1343	1.79
14	A1	1356	1305	0.00
15	A1	1269	1221	0.01
16	A1	1165	1121	0.64
17	A1	1103	1061	0.62
18	A1	1071	1030	0.37
19	A1	1038	998	0.23
20	A1	910	876	1.37
21	A1	499	480	0.03
22	A1	290	279	0.03
23	A1	245	236	0.00
24	A1	61	58	0.00
25	A2	3129	3009	0.00
26	A2	3087	2970	0.00
27	A2	3069	2952	0.00
28	A2	3052	2936	0.00
29	A2	1469	1413	0.00
30	A2	1332	1281	0.00
31	A2	1313	1263	0.00
32	A2	1296	1246	0.00
33	A2	1217	1170	0.00
34	A2	1035	995	0.00
35	A2	903	868	0.00
36	A2	778	748	0.00
37	A2	739	711	0.00
38	A2	254	244	0.00
39	A2	170	164	0.00
40	A2	105	101	0.00
41	A2	71	68	0.00
42	B1	3129	3009	96.38
43	B1	3094	2976	168.14
44	B1	3079	2962	1.53
45	B1	3059	2942	0.19
46	B1	3049	2933	0.06
47	B1	1469	1413	14.37
48	B1	1327	1276	0.13
49	B1	1320	1270	0.76
50	B1	1257	1209	0.00
51	B1	1194	1148	0.11
52	B1	974	936	0.60
53	B1	833	802	1.07
54	B1	747	719	1.92
55	B1	740	712	7.01
56	B1	253	244	0.00
57	B1	165	158	0.00
58	B1	124	120	0.00
59	B1	45	44	0.00
60	B2	3137	3017	29.20
61	B2	3047	2931	47.35
62	B2	3038	2922	0.33
63	B2	3026	2910	0.07
64	B2	3022	2906	0.00
65	B2	1484	1427	0.61
66	B2	1473	1417	0.69
67	B2	1461	1405	0.82
68	B2	1458	1402	0.01
69	B2	1415	1362	0.15
70	B2	1402	1348	3.11
71	B2	1386	1333	0.15
72	B2	1315	1265	2.23
73	B2	1225	1178	4.10
74	B2	1112	1070	2.08
75	B2	1100	1058	0.07
76	B2	1092	1050	0.08
77	B2	1031	991	0.09
78	B2	910	875	2.70
79	B2	461	443	0.10
80	B2	398	382	0.02
81	B2	158	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60242.6 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 57947.3 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 HSEh1PBE/cc-pVDZ

A	B	C
0.31198	0.01159	0.01139

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.275	-0.476
C3	0.000	-1.275	-0.476
C4	0.000	2.551	0.357
C5	0.000	-2.551	0.357
C6	0.000	3.827	-0.475
C7	0.000	-3.827	-0.475
C8	0.000	5.094	0.368
C9	0.000	-5.094	0.368
H10	0.881	0.000	1.025
H11	-0.881	0.000	1.025
H12	0.881	1.275	-1.144
H13	-0.881	1.275	-1.144
H14	-0.881	-1.275	-1.144
H15	0.881	-1.275	-1.144
H16	0.881	2.551	1.025
H17	-0.881	2.551	1.025
H18	-0.881	-2.551	1.025
H19	0.881	-2.551	1.025
H20	-0.881	3.825	-1.142
H21	0.881	3.825	-1.142
H22	0.881	-3.825	-1.142
H23	-0.881	-3.825	-1.142
H24	0.000	5.999	-0.258
H25	-0.888	5.139	1.020
H26	0.888	5.139	1.020
H27	0.000	-5.999	-0.258
H28	0.888	-5.139	1.020
H29	-0.888	-5.139	1.020

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		1.5232	1.5232	2.5505	2.5505	3.9162	3.9162	5.0937	5.0937	1.1059	1.1059	2.1577	2.1577	2.1577	2.1577	2.7805	2.7805	2.7805	2.7805	4.2013	4.2013	4.2013	4.2013	6.0307	5.2571	5.2571	6.0307	5.2571	5.2571
C2	1.5232		2.5507	1.5231	3.9155	2.5514	5.1022	3.9104	6.4246	2.1578	2.1578	1.1059	1.1059	2.7801	2.7801	2.1582	2.1582	4.2037	4.2037	2.7782	2.7782	5.2182	5.2182	4.7290	4.2371	4.2371	7.2779	6.6460	6.6460
C3	1.5232	2.5507		3.9155	1.5231	5.1022	2.5514	6.4246	3.9104	2.1578	2.1578	2.7801	2.7801	1.1059	1.1059	4.2037	4.2037	2.1582	2.1582	5.2182	5.2182	2.7782	2.7782	7.2779	6.6460	6.6460	4.7290	4.2371	4.2371
C4	2.5505	1.5231	3.9155		5.1010	1.5236	6.4314	2.5431	7.6442	2.7799	2.7799	2.1577	2.1577	4.2032	4.2032	1.1061	1.1061	5.2200	5.2200	2.1556	2.1556	6.6080	6.6080	3.5032	2.8156	2.8156	8.5719	7.7689	7.7689
C5	2.5505	3.9155	1.5231	5.1010		6.4314	1.5236	7.6442	2.5431	2.7799	2.7799	4.2032	4.2032	2.1577	2.1577	5.2200	5.2200	1.1061	1.1061	6.6080	6.6080	2.1556	2.1556	8.5719	7.7689	7.7689	3.5032	2.8156	2.8156
C6	3.9162	2.5514	5.1022	1.5236	6.4314		7.6536	1.5216	8.9602	4.2038	4.2038	2.7811	2.7811	5.2207	5.2207	2.1577	2.1577	6.6109	6.6109	1.1050	1.1050	7.7308	7.7308	2.1833	2.1782	2.1782	9.8285	9.1328	9.1328
C7	3.9162	5.1022	2.5514	6.4314	1.5236	7.6536		8.9602	1.5216	4.2038	4.2038	5.2207	5.2207	2.7811	2.7811	6.6109	6.6109	2.1577	2.1577	7.7308	7.7308	1.1050	1.1050	9.8285	9.1328	9.1328	2.1833	2.1782	2.1782
C8	5.0937	3.9104	6.4246	2.5431	7.6442	1.5216	8.9602		10.1873	5.2109	5.2109	4.2002	4.2002	6.6050	6.6050	2.7703	2.7703	7.7233	7.7233	2.1602	2.1602	9.0879	9.0879	1.1008	1.1024	1.1024	11.1106	10.2918	10.2918
C9	5.0937	6.4246	3.9104	7.6442	2.5431	8.9602	1.5216	10.1873		5.2109	5.2109	6.6050	6.6050	4.2002	4.2002	7.7233	7.7233	2.7703	2.7703	9.0879	9.0879	2.1602	2.1602	11.1106	10.2918	10.2918	1.1008	1.1024	1.1024
H10	1.1059	2.1578	2.1578	2.7799	2.7799	4.2038	4.2038	5.2109	5.2109		1.7626	2.5161	3.0721	3.0721	2.5161	2.5510	3.1007	3.1007	2.5510	4.7360	4.3959	4.3959	4.7360	6.1979	5.4350	5.1390	6.1979	5.1390	5.4350
H11	1.1059	2.1578	2.1578	2.7799	2.7799	4.2038	4.2038	5.2109	5.2109	1.7626		3.0721	2.5161	2.5161	3.0721	3.1007	2.5510	2.5510	3.1007	4.3959	4.7360	4.7360	4.3959	6.1979	5.1390	5.4350	6.1979	5.4350	5.1390
H12	2.1577	1.1059	2.7801	2.1577	4.2032	2.7811	5.2207	4.2002	6.6050	2.5161	3.0721		1.7627	3.1004	2.5506	2.5165	3.0725	4.7385	4.3984	3.0991	2.5493	5.0999	5.3957	4.8865	4.7686	4.4283	7.3812	6.7694	6.9967
H13	2.1577	1.1059	2.7801	2.1577	4.2032	2.7811	5.2207	4.2002	6.6050	3.0721	2.5161	1.7627		2.5506	3.1004	3.0725	2.5165	4.3984	4.7385	2.5493	3.0991	5.3957	5.0999	4.8865	4.4283	4.7686	7.3812	6.9967	6.7694
H14	2.1577	2.7801	1.1059	4.2032	2.1577	5.2207	2.7811	6.6050	4.2002	3.0721	2.5161	3.1004	2.5506		1.7627	4.7385	4.3984	2.5165	3.0725	5.0999	5.3957	3.0991	2.5493	7.3812	6.7694	6.9967	4.8865	4.7686	4.4283
H15	2.1577	2.7801	1.1059	4.2032	2.1577	5.2207	2.7811	6.6050	4.2002	2.5161	3.0721	2.5506	3.1004	1.7627		4.3984	4.7385	3.0725	2.5165	5.3957	5.0999	2.5493	3.0991	7.3812	6.9967	6.7694	4.8865	4.4283	4.7686
H16	2.7805	2.1582	4.2037	1.1061	5.2200	2.1577	6.6109	2.7703	7.7233	2.5510	3.1007	2.5165	3.0725	4.7385	4.3984		1.7627	5.3979	5.1020	3.0701	2.5140	6.7339	6.9607	3.7834	3.1349	2.5881	8.6908	7.6900	7.8909
H17	2.7805	2.1582	4.2037	1.1061	5.2200	2.1577	6.6109	2.7703	7.7233	3.1007	2.5510	3.0725	2.5165	4.3984	4.7385	1.7627		5.1020	5.3979	2.5140	3.0701	6.9607	6.7339	3.7834	2.5881	3.1349	8.6908	7.8909	7.6900
H18	2.7805	4.2037	2.1582	5.2200	1.1061	6.6109	2.1577	7.7233	2.7703	3.1007	2.5510	4.7385	4.3984	2.5165	3.0725	5.3979	5.1020		1.7627	6.7339	6.9607	3.0701	2.5140	8.6908	7.6900	7.8909	3.7834	3.1349	2.5881
H19	2.7805	4.2037	2.1582	5.2200	1.1061	6.6109	2.1577	7.7233	2.7703	2.5510	3.1007	4.3984	4.7385	3.0725	2.5165	5.1020	5.3979	1.7627		6.9607	6.7339	2.5140	3.0701	8.6908	7.8909	7.6900	3.7834	2.5881	3.1349
H20	4.2013	2.7782	5.2182	2.1556	6.6080	1.1050	7.7308	2.1602	9.0879	4.7360	4.3959	3.0991	2.5493	5.0999	5.3957	3.0701	2.5140	6.7339	6.9607		1.7618	7.8494	7.6492	2.5075	2.5301	3.0870	9.9029	9.3887	9.2206
H21	4.2013	2.7782	5.2182	2.1556	6.6080	1.1050	7.7308	2.1602	9.0879	4.3959	4.7360	2.5493	3.0991	5.3957	5.0999	2.5140	3.0701	6.9607	6.7339	1.7618		7.6492	7.8494	2.5075	3.0870	2.5301	9.9029	9.2206	9.3887
H22	4.2013	5.2182	2.7782	6.6080	2.1556	7.7308	1.1050	9.0879	2.1602	4.3959	4.7360	5.0999	5.3957	3.0991	2.5493	6.7339	6.9607	3.0701	2.5140	7.8494	7.6492		1.7618	9.9029	9.3887	9.2206	2.5075	2.5301	3.0870
H23	4.2013	5.2182	2.7782	6.6080	2.1556	7.7308	1.1050	9.0879	2.1602	4.7360	4.3959	5.3957	5.0999	2.5493	3.0991	6.9607	6.7339	2.5140	3.0701	7.6492	7.8494	1.7618		9.9029	9.2206	9.3887	2.5075	3.0870	2.5301
H24	6.0307	4.7290	7.2779	3.5032	8.5719	2.1833	9.8285	1.1008	11.1106	6.1979	6.1979	4.8865	4.8865	7.3812	7.3812	3.7834	3.7834	8.6908	8.6908	2.5075	2.5075	9.9029	9.9029		1.7778	1.7778	11.9986	11.2464	11.2464
H25	5.2571	4.2371	6.6460	2.8156	7.7689	2.1782	9.1328	1.1024	10.2918	5.4350	5.1390	4.7686	4.4283	6.7694	6.9967	3.1349	2.5881	7.6900	7.8909	2.5301	3.0870	9.3887	9.2206	1.7778		1.7756	11.2464	10.4303	10.2780
H26	5.2571	4.2371	6.6460	2.8156	7.7689	2.1782	9.1328	1.1024	10.2918	5.1390	5.4350	4.4283	4.7686	6.9967	6.7694	2.5881	3.1349	7.8909	7.6900	3.0870	2.5301	9.2206	9.3887	1.7778	1.7756		11.2464	10.2780	10.4303
H27	6.0307	7.2779	4.7290	8.5719	3.5032	9.8285	2.1833	11.1106	1.1008	6.1979	6.1979	7.3812	7.3812	4.8865	4.8865	8.6908	8.6908	3.7834	3.7834	9.9029	9.9029	2.5075	2.5075	11.9986	11.2464	11.2464		1.7778	1.7778
H28	5.2571	6.6460	4.2371	7.7689	2.8156	9.1328	2.1782	10.2918	1.1024	5.1390	5.4350	6.7694	6.9967	4.7686	4.4283	7.6900	7.8909	3.1349	2.5881	9.3887	9.2206	2.5301	3.0870	11.2464	10.4303	10.2780	1.7778		1.7756
H29	5.2571	6.6460	4.2371	7.7689	2.8156	9.1328	2.1782	10.2918	1.1024	5.4350	5.1390	6.9967	6.7694	4.4283	4.7686	7.8909	7.6900	2.5881	3.1349	9.2206	9.3887	3.0870	2.5301	11.2464	10.2780	10.4303	1.7778	1.7756

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.700		C1	C2	H12	109.284
C1	C2	H13	109.284		C1	C3	C5	113.700
C1	C3	H14	109.284		C1	C3	H15	109.284
C2	C1	C3	113.706		C2	C1	H10	109.288
C2	C1	H11	109.288		C2	C4	C6	113.744
C2	C4	H16	109.315		C2	C4	H17	109.315
C3	C1	H10	109.288		C3	C1	H11	109.288
C3	C5	C7	113.744		C3	C5	H18	109.315
C3	C5	H19	109.315		C4	C2	H12	109.293
C4	C2	H13	109.293		C4	C6	C8	113.260
C4	C6	H20	109.149		C4	C6	H21	109.149
C5	C3	H14	109.293		C5	C3	H15	109.293
C5	C7	C9	113.260		C5	C7	H22	109.149
C5	C7	H23	109.149		C6	C4	H16	109.246
C6	C4	H17	109.246		C6	C8	H24	111.725
C6	C8	H25	111.214		C6	C8	H26	111.214
C7	C5	H14	96.613		C7	C5	H15	96.613
C7	C9	H27	111.725		C7	C9	H28	111.214
C7	C9	H29	111.214		C8	C6	H20	109.639
C8	C6	H21	109.639		C9	C7	H22	109.639
C9	C7	H23	109.639		H10	C1	H11	105.671
H12	C2	H13	105.677		H14	C3	H15	105.677
H16	C4	H17	105.659		H18	C5	H19	105.659
H20	C6	H21	105.727		H22	C7	H23	105.727
H24	C8	H25	107.594		H24	C8	H26	107.594
H25	C8	H26	107.287		H27	C9	H28	107.594
H27	C9	H29	107.594		H28	C9	H29	107.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.060
2	C	-0.060
3	C	-0.060
4	C	-0.066
5	C	-0.066
6	C	-0.098
7	C	-0.098
8	C	-0.068
9	C	-0.068
10	H	0.029
11	H	0.029
12	H	0.028
13	H	0.028
14	H	0.028
15	H	0.028
16	H	0.028
17	H	0.028
18	H	0.028
19	H	0.028
20	H	0.032
21	H	0.032
22	H	0.032
23	H	0.032
24	H	0.037
25	H	0.040
26	H	0.040
27	H	0.037
28	H	0.040
29	H	0.040

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	-0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.541 0.000 0.000 y 0.000 -62.827 0.000 z 0.000 0.000 -62.235

Traceless   x y z x 1.990 0.000 0.000 y 0.000 -1.439 0.000 z 0.000 0.000 -0.550

Polar 3z2-r2 -1.101 x2-y2 2.286 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	13.223	0.000	0.000
y	0.000	19.624	0.000
z	0.000	0.000	13.916

<r²> (average value of r²) Ų

<r2>	936.384
(<r2>)1/2	30.600