All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-354.503322
Energy at 298.15K	-354.524710
HF Energy	-354.503322
Nuclear repulsion energy	441.842457

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 PBEPBE/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	3050	3032	37.59
2	A1	2964	2947	28.38
3	A1	2953	2936	181.21
4	A1	2945	2928	33.47
5	A1	2936	2919	1.30
6	A1	2935	2918	2.06
7	A1	1439	1431	6.93
8	A1	1430	1422	1.01
9	A1	1417	1409	0.21
10	A1	1412	1403	0.00
11	A1	1408	1400	0.01
12	A1	1352	1344	0.13
13	A1	1348	1340	1.41
14	A1	1309	1301	0.02
15	A1	1228	1221	0.00
16	A1	1123	1117	0.64
17	A1	1066	1060	0.63
18	A1	1034	1028	0.36
19	A1	1001	995	0.22
20	A1	881	875	1.31
21	A1	484	481	0.04
22	A1	282	280	0.03
23	A1	237	236	0.00
24	A1	59	59	0.00
25	A2	3040	3023	0.00
26	A2	2997	2980	0.00
27	A2	2979	2962	0.00
28	A2	2963	2945	0.00
29	A2	1420	1412	0.00
30	A2	1288	1281	0.00
31	A2	1271	1263	0.00
32	A2	1253	1246	0.00
33	A2	1175	1168	0.00
34	A2	1004	998	0.00
35	A2	875	870	0.00
36	A2	757	752	0.00
37	A2	721	717	0.00
38	A2	247	246	0.00
39	A2	168	167	0.00
40	A2	103	102	0.00
41	A2	72	72	0.00
42	B1	3041	3023	93.56
43	B1	3003	2986	172.53
44	B1	2989	2972	1.59
45	B1	2969	2952	0.19
46	B1	2960	2942	0.06
47	B1	1420	1412	12.69
48	B1	1284	1276	0.14
49	B1	1277	1270	0.69
50	B1	1215	1208	0.00
51	B1	1153	1146	0.11
52	B1	944	939	0.60
53	B1	809	804	1.10
54	B1	728	724	2.08
55	B1	723	718	7.12
56	B1	247	246	0.00
57	B1	161	160	0.00
58	B1	124	123	0.00
59	B1	45	45	0.00
60	B2	3050	3032	29.99
61	B2	2964	2947	49.28
62	B2	2951	2934	0.01
63	B2	2939	2922	0.01
64	B2	2935	2917	0.02
65	B2	1435	1427	0.48
66	B2	1424	1416	0.64
67	B2	1412	1404	0.75
68	B2	1408	1400	0.05
69	B2	1354	1346	0.00
70	B2	1348	1340	1.75
71	B2	1337	1329	1.32
72	B2	1271	1263	3.13
73	B2	1186	1179	6.79
74	B2	1075	1068	1.86
75	B2	1063	1057	0.09
76	B2	1055	1049	0.05
77	B2	994	988	0.12
78	B2	880	875	2.59
79	B2	446	444	0.10
80	B2	386	384	0.03
81	B2	154	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 58389.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 58051.1 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 PBEPBE/cc-pVDZ

A	B	C
0.30812	0.01143	0.01123

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.358
C2	0.000	1.285	-0.478
C3	0.000	-1.285	-0.478
C4	0.000	2.569	0.358
C5	0.000	-2.569	0.358
C6	0.000	3.855	-0.477
C7	0.000	-3.855	-0.477
C8	0.000	5.130	0.370
C9	0.000	-5.130	0.370
H10	0.887	0.000	1.032
H11	-0.887	0.000	1.032
H12	0.887	1.285	-1.152
H13	-0.887	1.285	-1.152
H14	-0.887	-1.285	-1.152
H15	0.887	-1.285	-1.152
H16	0.887	2.570	1.032
H17	-0.887	2.570	1.032
H18	-0.887	-2.570	1.032
H19	0.887	-2.570	1.032
H20	-0.887	3.853	-1.150
H21	0.887	3.853	-1.150
H22	0.887	-3.853	-1.150
H23	-0.887	-3.853	-1.150
H24	0.000	6.043	-0.260
H25	-0.894	5.177	1.027
H26	0.894	5.177	1.027
H27	0.000	-6.043	-0.260
H28	0.894	-5.177	1.027
H29	-0.894	-5.177	1.027

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		1.5332	1.5332	2.5693	2.5693	3.9445	3.9445	5.1302	5.1302	1.1141	1.1141	2.1724	2.1724	2.1724	2.1724	2.8010	2.8010	2.8010	2.8010	4.2316	4.2316	4.2316	4.2316	6.0742	5.2963	5.2963	6.0742	5.2963	5.2963
C2	1.5332		2.5696	1.5330	3.9439	2.5702	5.1399	3.9379	6.4709	2.1724	2.1724	1.1141	1.1141	2.8008	2.8008	2.1728	2.1728	4.2341	4.2341	2.7987	2.7987	5.2568	5.2568	4.7629	4.2682	4.2682	7.3308	6.6951	6.6951
C3	1.5332	2.5696		3.9439	1.5330	5.1399	2.5702	6.4709	3.9379	2.1724	2.1724	2.8008	2.8008	1.1141	1.1141	4.2341	4.2341	2.1728	2.1728	5.2568	5.2568	2.7987	2.7987	7.3308	6.6951	6.6951	4.7629	4.2682	4.2682
C4	2.5693	1.5330	3.9439		5.1385	1.5335	6.4784	2.5610	7.6995	2.8004	2.8004	2.1723	2.1723	4.2336	4.2336	1.1143	1.1143	5.2584	5.2584	2.1702	2.1702	6.6563	6.6563	3.5280	2.8369	2.8369	8.6341	7.8266	7.8266
C5	2.5693	3.9439	1.5330	5.1385		6.4784	1.5335	7.6995	2.5610	2.8004	2.8004	4.2336	4.2336	2.1723	2.1723	5.2584	5.2584	1.1143	1.1143	6.6563	6.6563	2.1702	2.1702	8.6341	7.8266	7.8266	3.5280	2.8369	2.8369
C6	3.9445	2.5702	5.1399	1.5335	6.4784		7.7101	1.5310	9.0251	4.2339	4.2339	2.8016	2.8016	5.2594	5.2594	2.1722	2.1722	6.6591	6.6591	1.1133	1.1133	7.7879	7.7879	2.1984	2.1934	2.1934	9.9001	9.2003	9.2003
C7	3.9445	5.1399	2.5702	6.4784	1.5335	7.7101		9.0251	1.5310	4.2339	4.2339	5.2594	5.2594	2.8016	2.8016	6.6591	6.6591	2.1722	2.1722	7.7879	7.7879	1.1133	1.1133	9.9001	9.2003	9.2003	2.1984	2.1934	2.1934
C8	5.1302	3.9379	6.4709	2.5610	7.6995	1.5310	9.0251		10.2605	5.2483	5.2483	4.2299	4.2299	6.6526	6.6526	2.7897	2.7897	7.7792	7.7792	2.1746	2.1746	9.1539	9.1539	1.1088	1.1105	1.1105	11.1907	10.3670	10.3670
C9	5.1302	6.4709	3.9379	7.6995	2.5610	9.0251	1.5310	10.2605		5.2483	5.2483	6.6526	6.6526	4.2299	4.2299	7.7792	7.7792	2.7897	2.7897	9.1539	9.1539	2.1746	2.1746	11.1907	10.3670	10.3670	1.1088	1.1105	1.1105
H10	1.1141	2.1724	2.1724	2.8004	2.8004	4.2339	4.2339	5.2483	5.2483		1.7748	2.5339	3.0936	3.0936	2.5339	2.5697	3.1231	3.1231	2.5697	4.7701	4.4278	4.4278	4.7701	6.2426	5.4751	5.1773	6.2426	5.1773	5.4751
H11	1.1141	2.1724	2.1724	2.8004	2.8004	4.2339	4.2339	5.2483	5.2483	1.7748		3.0936	2.5339	2.5339	3.0936	3.1231	2.5697	2.5697	3.1231	4.4278	4.7701	4.7701	4.4278	6.2426	5.1773	5.4751	6.2426	5.4751	5.1773
H12	2.1724	1.1141	2.8008	2.1723	4.2336	2.8016	5.2594	4.2299	6.6526	2.5339	3.0936		1.7748	3.1230	2.5696	2.5343	3.0940	4.7728	4.4305	3.1215	2.5681	5.1377	5.4355	4.9215	4.8035	4.4611	7.4348	6.8197	7.0485
H13	2.1724	1.1141	2.8008	2.1723	4.2336	2.8016	5.2594	4.2299	6.6526	3.0936	2.5339	1.7748		2.5696	3.1230	3.0940	2.5343	4.4305	4.7728	2.5681	3.1215	5.4355	5.1377	4.9215	4.4611	4.8035	7.4348	7.0485	6.8197
H14	2.1724	2.8008	1.1141	4.2336	2.1723	5.2594	2.8016	6.6526	4.2299	3.0936	2.5339	3.1230	2.5696		1.7748	4.7728	4.4305	2.5343	3.0940	5.1377	5.4355	3.1215	2.5681	7.4348	6.8197	7.0485	4.9215	4.8035	4.4611
H15	2.1724	2.8008	1.1141	4.2336	2.1723	5.2594	2.8016	6.6526	4.2299	2.5339	3.0936	2.5696	3.1230	1.7748		4.4305	4.7728	3.0940	2.5343	5.4355	5.1377	2.5681	3.1215	7.4348	7.0485	6.8197	4.9215	4.4611	4.8035
H16	2.8010	2.1728	4.2341	1.1143	5.2584	2.1722	6.6591	2.7897	7.7792	2.5697	3.1231	2.5343	3.0940	4.7728	4.4305		1.7749	5.4373	5.1394	3.0915	2.5315	6.7832	7.0115	3.8104	3.1579	2.6076	8.7539	7.7470	7.9491
H17	2.8010	2.1728	4.2341	1.1143	5.2584	2.1722	6.6591	2.7897	7.7792	3.1231	2.5697	3.0940	2.5343	4.4305	4.7728	1.7749		5.1394	5.4373	2.5315	3.0915	7.0115	6.7832	3.8104	2.6076	3.1579	8.7539	7.9491	7.7470
H18	2.8010	4.2341	2.1728	5.2584	1.1143	6.6591	2.1722	7.7792	2.7897	3.1231	2.5697	4.7728	4.4305	2.5343	3.0940	5.4373	5.1394		1.7749	6.7832	7.0115	3.0915	2.5315	8.7539	7.7470	7.9491	3.8104	3.1579	2.6076
H19	2.8010	4.2341	2.1728	5.2584	1.1143	6.6591	2.1722	7.7792	2.7897	2.5697	3.1231	4.4305	4.7728	3.0940	2.5343	5.1394	5.4373	1.7749		7.0115	6.7832	2.5315	3.0915	8.7539	7.9491	7.7470	3.8104	2.6076	3.1579
H20	4.2316	2.7987	5.2568	2.1702	6.6563	1.1133	7.7879	2.1746	9.1539	4.7701	4.4278	3.1215	2.5681	5.1377	5.4355	3.0915	2.5315	6.7832	7.0115		1.7741	7.9074	7.7058	2.5247	2.5484	3.1090	9.9751	9.4581	9.2889
H21	4.2316	2.7987	5.2568	2.1702	6.6563	1.1133	7.7879	2.1746	9.1539	4.4278	4.7701	2.5681	3.1215	5.4355	5.1377	2.5315	3.0915	7.0115	6.7832	1.7741		7.7058	7.9074	2.5247	3.1090	2.5484	9.9751	9.2889	9.4581
H22	4.2316	5.2568	2.7987	6.6563	2.1702	7.7879	1.1133	9.1539	2.1746	4.4278	4.7701	5.1377	5.4355	3.1215	2.5681	6.7832	7.0115	3.0915	2.5315	7.9074	7.7058		1.7741	9.9751	9.4581	9.2889	2.5247	2.5484	3.1090
H23	4.2316	5.2568	2.7987	6.6563	2.1702	7.7879	1.1133	9.1539	2.1746	4.7701	4.4278	5.4355	5.1377	2.5681	3.1215	7.0115	6.7832	2.5315	3.0915	7.7058	7.9074	1.7741		9.9751	9.2889	9.4581	2.5247	3.1090	2.5484
H24	6.0742	4.7629	7.3308	3.5280	8.6341	2.1984	9.9001	1.1088	11.1907	6.2426	6.2426	4.9215	4.9215	7.4348	7.4348	3.8104	3.8104	8.7539	8.7539	2.5247	2.5247	9.9751	9.9751		1.7902	1.7902	12.0854	11.3289	11.3289
H25	5.2963	4.2682	6.6951	2.8369	7.8266	2.1934	9.2003	1.1105	10.3670	5.4751	5.1773	4.8035	4.4611	6.8197	7.0485	3.1579	2.6076	7.7470	7.9491	2.5484	3.1090	9.4581	9.2889	1.7902		1.7877	11.3289	10.5077	10.3545
H26	5.2963	4.2682	6.6951	2.8369	7.8266	2.1934	9.2003	1.1105	10.3670	5.1773	5.4751	4.4611	4.8035	7.0485	6.8197	2.6076	3.1579	7.9491	7.7470	3.1090	2.5484	9.2889	9.4581	1.7902	1.7877		11.3289	10.3545	10.5077
H27	6.0742	7.3308	4.7629	8.6341	3.5280	9.9001	2.1984	11.1907	1.1088	6.2426	6.2426	7.4348	7.4348	4.9215	4.9215	8.7539	8.7539	3.8104	3.8104	9.9751	9.9751	2.5247	2.5247	12.0854	11.3289	11.3289		1.7902	1.7902
H28	5.2963	6.6951	4.2682	7.8266	2.8369	9.2003	2.1934	10.3670	1.1105	5.1773	5.4751	6.8197	7.0485	4.8035	4.4611	7.7470	7.9491	3.1579	2.6076	9.4581	9.2889	2.5484	3.1090	11.3289	10.5077	10.3545	1.7902		1.7877
H29	5.2963	6.6951	4.2682	7.8266	2.8369	9.2003	2.1934	10.3670	1.1105	5.4751	5.1773	7.0485	6.8197	4.4611	4.8035	7.9491	7.7470	2.6076	3.1579	9.2889	9.4581	3.1090	2.5484	11.3289	10.3545	10.5077	1.7902	1.7877

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.843		C1	C2	H12	109.265
C1	C2	H13	109.265		C1	C3	C5	113.843
C1	C3	H14	109.265		C1	C3	H15	109.265
C2	C1	C3	113.858		C2	C1	H10	109.266
C2	C1	H11	109.266		C2	C4	C6	113.892
C2	C4	H16	109.297		C2	C4	H17	109.297
C3	C1	H10	109.266		C3	C1	H11	109.266
C3	C5	C7	113.892		C3	C5	H18	109.297
C3	C5	H19	109.297		C4	C2	H12	109.274
C4	C2	H13	109.274		C4	C6	C8	113.376
C4	C6	H20	109.128		C4	C6	H21	109.128
C5	C3	H14	109.274		C5	C3	H15	109.274
C5	C7	C9	113.376		C5	C7	H22	109.128
C5	C7	H23	109.128		C6	C4	H16	109.222
C6	C4	H17	109.222		C6	C8	H24	111.778
C6	C8	H25	111.275		C6	C8	H26	111.275
C7	C5	H14	96.709		C7	C5	H15	96.709
C7	C9	H27	111.778		C7	C9	H28	111.275
C7	C9	H29	111.275		C8	C6	H20	109.632
C8	C6	H21	109.632		C9	C7	H22	109.632
C9	C7	H23	109.632		H10	C1	H11	105.589
H12	C2	H13	105.594		H14	C3	H15	105.594
H16	C4	H17	105.578		H18	C5	H19	105.578
H20	C6	H21	105.652		H22	C7	H23	105.652
H24	C8	H25	107.542		H24	C8	H26	107.542
H25	C8	H26	107.204		H27	C9	H28	107.542
H27	C9	H29	107.542		H28	C9	H29	107.204

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.034
2	C	-0.034
3	C	-0.034
4	C	-0.037
5	C	-0.037
6	C	-0.068
7	C	-0.068
8	C	-0.044
9	C	-0.044
10	H	0.016
11	H	0.016
12	H	0.015
13	H	0.015
14	H	0.015
15	H	0.015
16	H	0.015
17	H	0.015
18	H	0.015
19	H	0.015
20	H	0.019
21	H	0.019
22	H	0.019
23	H	0.019
24	H	0.025
25	H	0.030
26	H	0.030
27	H	0.025
28	H	0.030
29	H	0.030

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 -61.047 0.000 0.000 y 0.000 -63.066 0.000 z 0.000 0.000 -62.591

Traceless   x y z x 1.781 0.000 0.000 y 0.000 -1.247 0.000 z 0.000 0.000 -0.534

Polar 3z2-r2 -1.068 x2-y2 2.019 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	13.606	0.000	0.000
y	0.000	20.751	0.000
z	0.000	0.000	14.366

<r²> (average value of r²) Ų

<r2>	949.702
(<r2>)1/2	30.817