All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-354.522152
Energy at 298.15K	-354.543465
HF Energy	-354.522152
Nuclear repulsion energy	442.550691

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/6-31G(2df,p)

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	3052	3020	38.18
2	A1	2971	2940	35.79
3	A1	2959	2929	168.37
4	A1	2952	2921	14.77
5	A1	2941	2910	2.08
6	A1	2939	2909	0.00
7	A1	1466	1451	5.78
8	A1	1457	1442	0.57
9	A1	1442	1428	0.05
10	A1	1434	1419	0.00
11	A1	1431	1416	0.00
12	A1	1360	1346	1.18
13	A1	1351	1337	0.94
14	A1	1319	1305	0.11
15	A1	1240	1227	0.00
16	A1	1123	1112	0.62
17	A1	1060	1049	0.46
18	A1	1026	1016	0.25
19	A1	998	987	0.25
20	A1	878	869	1.16
21	A1	479	474	0.04
22	A1	279	276	0.04
23	A1	236	233	0.01
24	A1	58	58	0.00
25	A2	3045	3013	0.00
26	A2	3003	2972	0.00
27	A2	2984	2953	0.00
28	A2	2967	2936	0.00
29	A2	1449	1434	0.00
30	A2	1299	1285	0.00
31	A2	1282	1269	0.00
32	A2	1264	1251	0.00
33	A2	1188	1176	0.00
34	A2	1009	998	0.00
35	A2	878	869	0.00
36	A2	754	747	0.00
37	A2	713	706	0.00
38	A2	239	237	0.00
39	A2	166	164	0.00
40	A2	101	100	0.00
41	A2	72	72	0.00
42	B1	3045	3013	93.84
43	B1	3009	2978	153.97
44	B1	2995	2964	1.54
45	B1	2974	2943	0.13
46	B1	2963	2933	0.04
47	B1	1449	1434	11.25
48	B1	1295	1281	0.12
49	B1	1287	1274	0.65
50	B1	1227	1214	0.00
51	B1	1166	1154	0.08
52	B1	948	939	0.52
53	B1	809	801	0.95
54	B1	723	716	1.60
55	B1	714	706	7.92
56	B1	239	237	0.00
57	B1	158	157	0.00
58	B1	122	121	0.00
59	B1	45	45	0.00
60	B2	3052	3020	29.03
61	B2	2970	2940	45.79
62	B2	2958	2927	0.25
63	B2	2945	2915	0.00
64	B2	2939	2908	0.04
65	B2	1462	1447	0.46
66	B2	1450	1435	0.63
67	B2	1436	1421	0.61
68	B2	1430	1416	0.14
69	B2	1360	1346	0.25
70	B2	1349	1335	0.16
71	B2	1344	1330	2.16
72	B2	1282	1269	2.87
73	B2	1196	1184	6.92
74	B2	1076	1065	2.70
75	B2	1058	1047	0.06
76	B2	1049	1039	0.01
77	B2	986	976	0.10
78	B2	878	869	2.57
79	B2	443	438	0.11
80	B2	382	378	0.04
81	B2	152	150	0.00

Unscaled Zero Point Vibrational Energy (zpe) 58612.8 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 58009.1 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/6-31G(2df,p)

A	B	C
0.30907	0.01145	0.01125

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.284	-0.481
C3	0.000	-1.284	-0.481
C4	0.000	2.567	0.360
C5	0.000	-2.567	0.360
C6	0.000	3.851	-0.478
C7	0.000	-3.851	-0.478
C8	0.000	5.126	0.372
C9	0.000	-5.126	0.372
H10	0.883	0.000	1.028
H11	-0.883	0.000	1.028
H12	0.883	1.284	-1.149
H13	-0.883	1.284	-1.149
H14	-0.883	-1.284	-1.149
H15	0.883	-1.284	-1.149
H16	0.883	2.567	1.029
H17	-0.883	2.567	1.029
H18	-0.883	-2.567	1.029
H19	0.883	-2.567	1.029
H20	-0.882	3.849	-1.146
H21	0.882	3.849	-1.146
H22	0.882	-3.849	-1.146
H23	-0.882	-3.849	-1.146
H24	0.000	6.033	-0.255
H25	-0.889	5.170	1.024
H26	0.889	5.170	1.024
H27	0.000	-6.033	-0.255
H28	0.889	-5.170	1.024
H29	-0.889	-5.170	1.024

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		1.5339	1.5339	2.5666	2.5666	3.9413	3.9413	5.1262	5.1262	1.1072	1.1072	2.1684	2.1684	2.1684	2.1684	2.7957	2.7957	2.7957	2.7957	4.2263	4.2263	4.2263	4.2263	6.0642	5.2875	5.2875	6.0642	5.2875	5.2875
C2	1.5339		2.5673	1.5337	3.9409	2.5677	5.1350	3.9359	6.4662	2.1683	2.1683	1.1072	1.1072	2.7960	2.7960	2.1687	2.1687	4.2289	4.2289	2.7936	2.7936	5.2507	5.2507	4.7548	4.2609	4.2609	7.3202	6.6857	6.6857
C3	1.5339	2.5673		3.9409	1.5337	5.1350	2.5677	6.4662	3.9359	2.1683	2.1683	2.7960	2.7960	1.1072	1.1072	4.2289	4.2289	2.1687	2.1687	5.2507	5.2507	2.7936	2.7936	7.3202	6.6857	6.6857	4.7548	4.2609	4.2609
C4	2.5666	1.5337	3.9409		5.1332	1.5340	6.4724	2.5597	7.6928	2.7951	2.7951	2.1682	2.1682	4.2286	4.2286	1.1074	1.1074	5.2516	5.2516	2.1659	2.1659	6.6491	6.6491	3.5205	2.8297	2.8297	8.6216	7.8155	7.8155
C5	2.5666	3.9409	1.5337	5.1332		6.4724	1.5340	7.6928	2.5597	2.7951	2.7951	4.2286	4.2286	2.1682	2.1682	5.2516	5.2516	1.1074	1.1074	6.6491	6.6491	2.1659	2.1659	8.6216	7.8155	7.8155	3.5205	2.8297	2.8297
C6	3.9413	2.5677	5.1350	1.5340	6.4724		7.7026	1.5323	9.0177	4.2285	4.2285	2.7966	2.7966	5.2534	5.2534	2.1680	2.1680	6.6516	6.6516	1.1062	1.1062	7.7798	7.7798	2.1932	2.1875	2.1875	9.8869	9.1884	9.1884
C7	3.9413	5.1350	2.5677	6.4724	1.5340	7.7026		9.0177	1.5323	4.2285	4.2285	5.2534	5.2534	2.7966	2.7966	6.6516	6.6516	2.1680	2.1680	7.7798	7.7798	1.1062	1.1062	9.8869	9.1884	9.1884	2.1932	2.1875	2.1875
C8	5.1262	3.9359	6.4662	2.5597	7.6928	1.5323	9.0177		10.2524	5.2429	5.2429	4.2256	4.2256	6.6468	6.6468	2.7858	2.7858	7.7714	7.7714	2.1705	2.1705	9.1457	9.1457	1.1020	1.1033	1.1033	11.1768	10.3548	10.3548
C9	5.1262	6.4662	3.9359	7.6928	2.5597	9.0177	1.5323	10.2524		5.2429	5.2429	6.6468	6.6468	4.2256	4.2256	7.7714	7.7714	2.7858	2.7858	9.1457	9.1457	2.1705	2.1705	11.1768	10.3548	10.3548	1.1020	1.1033	1.1033
H10	1.1072	2.1683	2.1683	2.7951	2.7951	4.2285	4.2285	5.2429	5.2429		1.7653	2.5270	3.0826	3.0826	2.5270	2.5669	3.1153	3.1153	2.5669	4.7599	4.4206	4.4206	4.7599	6.2306	5.4649	5.1697	6.2306	5.1697	5.4649
H11	1.1072	2.1683	2.1683	2.7951	2.7951	4.2285	4.2285	5.2429	5.2429	1.7653		3.0826	2.5270	2.5270	3.0826	3.1153	2.5669	2.5669	3.1153	4.4206	4.7599	4.7599	4.4206	6.2306	5.1697	5.4649	6.2306	5.4649	5.1697
H12	2.1684	1.1072	2.7960	2.1682	4.2286	2.7966	5.2534	4.2256	6.6468	2.5270	3.0826		1.7654	3.1160	2.5676	2.5275	3.0830	4.7630	4.4238	3.1141	2.5657	5.1333	5.4282	4.9127	4.7917	4.4521	7.4240	6.8095	7.0362
H13	2.1684	1.1072	2.7960	2.1682	4.2286	2.7966	5.2534	4.2256	6.6468	3.0826	2.5270	1.7654		2.5676	3.1160	3.0830	2.5275	4.4238	4.7630	2.5657	3.1141	5.4282	5.1333	4.9127	4.4521	4.7917	7.4240	7.0362	6.8095
H14	2.1684	2.7960	1.1072	4.2286	2.1682	5.2534	2.7966	6.6468	4.2256	3.0826	2.5270	3.1160	2.5676		1.7654	4.7630	4.4238	2.5275	3.0830	5.1333	5.4282	3.1141	2.5657	7.4240	6.8095	7.0362	4.9127	4.7917	4.4521
H15	2.1684	2.7960	1.1072	4.2286	2.1682	5.2534	2.7966	6.6468	4.2256	2.5270	3.0826	2.5676	3.1160	1.7654		4.4238	4.7630	3.0830	2.5275	5.4282	5.1333	2.5657	3.1141	7.4240	7.0362	6.8095	4.9127	4.4521	4.7917
H16	2.7957	2.1687	4.2289	1.1074	5.2516	2.1680	6.6516	2.7858	7.7714	2.5669	3.1153	2.5275	3.0830	4.7630	4.4238		1.7652	5.4288	5.1338	3.0802	2.5245	6.7748	7.0009	3.8000	3.1485	2.6028	8.7399	7.7367	7.9369
H17	2.7957	2.1687	4.2289	1.1074	5.2516	2.1680	6.6516	2.7858	7.7714	3.1153	2.5669	3.0830	2.5275	4.4238	4.7630	1.7652		5.1338	5.4288	2.5245	3.0802	7.0009	6.7748	3.8000	2.6028	3.1485	8.7399	7.9369	7.7367
H18	2.7957	4.2289	2.1687	5.2516	1.1074	6.6516	2.1680	7.7714	2.7858	3.1153	2.5669	4.7630	4.4238	2.5275	3.0830	5.4288	5.1338		1.7652	6.7748	7.0009	3.0802	2.5245	8.7399	7.7367	7.9369	3.8000	3.1485	2.6028
H19	2.7957	4.2289	2.1687	5.2516	1.1074	6.6516	2.1680	7.7714	2.7858	2.5669	3.1153	4.4238	4.7630	3.0830	2.5275	5.1338	5.4288	1.7652		7.0009	6.7748	2.5245	3.0802	8.7399	7.9369	7.7367	3.8000	2.6028	3.1485
H20	4.2263	2.7936	5.2507	2.1659	6.6491	1.1062	7.7798	2.1705	9.1457	4.7599	4.4206	3.1141	2.5657	5.1333	5.4282	3.0802	2.5245	6.7748	7.0009		1.7645	7.8985	7.6989	2.5181	2.5397	3.0963	9.9618	9.4440	9.2765
H21	4.2263	2.7936	5.2507	2.1659	6.6491	1.1062	7.7798	2.1705	9.1457	4.4206	4.7599	2.5657	3.1141	5.4282	5.1333	2.5245	3.0802	7.0009	6.7748	1.7645		7.6989	7.8985	2.5181	3.0963	2.5397	9.9618	9.2765	9.4440
H22	4.2263	5.2507	2.7936	6.6491	2.1659	7.7798	1.1062	9.1457	2.1705	4.4206	4.7599	5.1333	5.4282	3.1141	2.5657	6.7748	7.0009	3.0802	2.5245	7.8985	7.6989		1.7645	9.9618	9.4440	9.2765	2.5181	2.5397	3.0963
H23	4.2263	5.2507	2.7936	6.6491	2.1659	7.7798	1.1062	9.1457	2.1705	4.7599	4.4206	5.4282	5.1333	2.5657	3.1141	7.0009	6.7748	2.5245	3.0802	7.6989	7.8985	1.7645		9.9618	9.2765	9.4440	2.5181	3.0963	2.5397
H24	6.0642	4.7548	7.3202	3.5205	8.6216	2.1932	9.8869	1.1020	11.1768	6.2306	6.2306	4.9127	4.9127	7.4240	7.4240	3.8000	3.8000	8.7399	8.7399	2.5181	2.5181	9.9618	9.9618		1.7803	1.7803	12.0661	11.3105	11.3105
H25	5.2875	4.2609	6.6857	2.8297	7.8155	2.1875	9.1884	1.1033	10.3548	5.4649	5.1697	4.7917	4.4521	6.8095	7.0362	3.1485	2.6028	7.7367	7.9369	2.5397	3.0963	9.4440	9.2765	1.7803		1.7778	11.3105	10.4912	10.3395
H26	5.2875	4.2609	6.6857	2.8297	7.8155	2.1875	9.1884	1.1033	10.3548	5.1697	5.4649	4.4521	4.7917	7.0362	6.8095	2.6028	3.1485	7.9369	7.7367	3.0963	2.5397	9.2765	9.4440	1.7803	1.7778		11.3105	10.3395	10.4912
H27	6.0642	7.3202	4.7548	8.6216	3.5205	9.8869	2.1932	11.1768	1.1020	6.2306	6.2306	7.4240	7.4240	4.9127	4.9127	8.7399	8.7399	3.8000	3.8000	9.9618	9.9618	2.5181	2.5181	12.0661	11.3105	11.3105		1.7803	1.7803
H28	5.2875	6.6857	4.2609	7.8155	2.8297	9.1884	2.1875	10.3548	1.1033	5.1697	5.4649	6.8095	7.0362	4.7917	4.4521	7.7367	7.9369	3.1485	2.6028	9.4440	9.2765	2.5397	3.0963	11.3105	10.4912	10.3395	1.7803		1.7778
H29	5.2875	6.6857	4.2609	7.8155	2.8297	9.1884	2.1875	10.3548	1.1033	5.4649	5.1697	7.0362	6.8095	4.4521	4.7917	7.9369	7.7367	2.6028	3.1485	9.2765	9.4440	3.0963	2.5397	11.3105	10.3395	10.4912	1.7803	1.7778

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.583		C1	C2	H12	109.305
C1	C2	H13	109.305		C1	C3	C5	113.583
C1	C3	H14	109.305		C1	C3	H15	109.305
C2	C1	C3	113.619		C2	C1	H10	109.299
C2	C1	H11	109.299		C2	C4	C6	113.647
C2	C4	H16	109.340		C2	C4	H17	109.340
C3	C1	H10	109.299		C3	C1	H11	109.299
C3	C5	C7	113.647		C3	C5	H18	109.340
C3	C5	H19	109.340		C4	C2	H12	109.310
C4	C2	H13	109.310		C4	C6	C8	113.180
C4	C6	H20	109.163		C4	C6	H21	109.163
C5	C3	H14	109.310		C5	C3	H15	109.310
C5	C7	C9	113.180		C5	C7	H22	109.163
C5	C7	H23	109.163		C6	C4	H16	109.257
C6	C4	H17	109.257		C6	C8	H24	111.683
C6	C8	H25	111.145		C6	C8	H26	111.145
C7	C5	H14	96.614		C7	C5	H15	96.614
C7	C9	H27	111.683		C7	C9	H28	111.145
C7	C9	H29	111.145		C8	C6	H20	109.637
C8	C6	H21	109.637		C9	C7	H22	109.637
C9	C7	H23	109.637		H10	C1	H11	105.723
H12	C2	H13	105.730		H14	C3	H15	105.730
H16	C4	H17	105.693		H18	C5	H19	105.693
H20	C6	H21	105.795		H22	C7	H23	105.795
H24	C8	H25	107.659		H24	C8	H26	107.659
H25	C8	H26	107.348		H27	C9	H28	107.659
H27	C9	H29	107.659		H28	C9	H29	107.348

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.205
2	C	-0.202
3	C	-0.202
4	C	-0.182
5	C	-0.182
6	C	-0.190
7	C	-0.190
8	C	-0.412
9	C	-0.412
10	H	0.102
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.102
16	H	0.101
17	H	0.101
18	H	0.101
19	H	0.101
20	H	0.105
21	H	0.105
22	H	0.105
23	H	0.105
24	H	0.121
25	H	0.124
26	H	0.124
27	H	0.121
28	H	0.124
29	H	0.124

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	-0.059	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -59.944 0.000 0.000 y 0.000 -62.578 0.000 z 0.000 0.000 -61.599

Traceless   x y z x 2.145 0.000 0.000 y 0.000 -1.807 0.000 z 0.000 0.000 -0.338

Polar 3z2-r2 -0.676 x2-y2 2.634 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	13.104	0.000	0.000
y	0.000	20.118	0.000
z	0.000	0.000	13.678

<r²> (average value of r²) Ų

<r2>	947.170
(<r2>)1/2	30.776