All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-354.717317
Energy at 298.15K	-354.738935
HF Energy	-354.717317
Nuclear repulsion energy	446.213764

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/TZVP

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	3120	2995	44.33
2	A1	3043	2921	60.91
3	A1	3038	2916	162.55
4	A1	3030	2909	10.27
5	A1	3019	2899	1.43
6	A1	3019	2898	0.70
7	A1	1513	1453	20.35
8	A1	1504	1444	1.30
9	A1	1492	1432	0.10
10	A1	1486	1427	0.00
11	A1	1482	1423	0.00
12	A1	1412	1356	2.19
13	A1	1410	1354	2.49
14	A1	1369	1314	0.01
15	A1	1285	1234	0.00
16	A1	1167	1120	0.70
17	A1	1093	1049	0.63
18	A1	1058	1016	0.40
19	A1	1035	993	0.24
20	A1	907	871	1.20
21	A1	499	480	0.02
22	A1	290	279	0.01
23	A1	244	234	0.00
24	A1	61	58	0.00
25	A2	3114	2990	0.00
26	A2	3079	2956	0.00
27	A2	3060	2938	0.00
28	A2	3043	2922	0.00
29	A2	1496	1436	0.00
30	A2	1343	1289	0.00
31	A2	1326	1273	0.00
32	A2	1307	1255	0.00
33	A2	1230	1181	0.00
34	A2	1046	1004	0.00
35	A2	911	874	0.00
36	A2	781	750	0.00
37	A2	736	707	0.00
38	A2	243	233	0.00
39	A2	163	156	0.00
40	A2	101	97	0.00
41	A2	67	64	0.00
42	B1	3114	2990	119.88
43	B1	3087	2963	150.62
44	B1	3071	2948	1.82
45	B1	3050	2928	0.13
46	B1	3041	2919	0.04
47	B1	1496	1436	17.65
48	B1	1339	1286	0.15
49	B1	1331	1278	0.99
50	B1	1270	1219	0.02
51	B1	1206	1158	0.05
52	B1	984	944	0.47
53	B1	839	806	0.88
54	B1	747	718	1.40
55	B1	735	705	7.22
56	B1	243	233	0.00
57	B1	158	152	0.00
58	B1	118	113	0.00
59	B1	44	42	0.00
60	B2	3120	2995	32.03
61	B2	3042	2921	46.70
62	B2	3036	2915	0.49
63	B2	3023	2903	0.03
64	B2	3018	2897	0.01
65	B2	1509	1449	0.88
66	B2	1498	1438	1.52
67	B2	1487	1428	0.90
68	B2	1482	1423	0.01
69	B2	1414	1358	1.64
70	B2	1409	1353	2.99
71	B2	1398	1342	0.37
72	B2	1329	1276	0.73
73	B2	1240	1191	0.15
74	B2	1116	1071	5.75
75	B2	1091	1047	0.05
76	B2	1082	1039	0.01
77	B2	1018	978	0.11
78	B2	909	873	2.99
79	B2	460	442	0.10
80	B2	398	382	0.02
81	B2	159	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60364.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 57955.5 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/TZVP

A	B	C
0.31416	0.01164	0.01143

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.356
C2	0.000	1.273	-0.477
C3	0.000	-1.273	-0.477
C4	0.000	2.546	0.357
C5	0.000	-2.546	0.357
C6	0.000	3.820	-0.475
C7	0.000	-3.820	-0.475
C8	0.000	5.085	0.370
C9	0.000	-5.085	0.370
H10	0.876	0.000	1.017
H11	-0.876	0.000	1.017
H12	0.876	1.273	-1.138
H13	-0.876	1.273	-1.138
H14	-0.876	-1.273	-1.138
H15	0.876	-1.273	-1.138
H16	0.876	2.546	1.018
H17	-0.876	2.546	1.018
H18	-0.876	-2.546	1.018
H19	0.876	-2.546	1.018
H20	-0.875	3.819	-1.135
H21	0.875	3.819	-1.135
H22	0.875	-3.819	-1.135
H23	-0.875	-3.819	-1.135
H24	0.000	5.984	-0.251
H25	-0.882	5.127	1.015
H26	0.882	5.127	1.015
H27	0.000	-5.984	-0.251
H28	0.882	-5.127	1.015
H29	-0.882	-5.127	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		1.5218	1.5218	2.5458	2.5458	3.9097	3.9097	5.0846	5.0846	1.0972	1.0972	2.1498	2.1498	2.1498	2.1498	2.7728	2.7728	2.7728	2.7728	4.1922	4.1922	4.1922	4.1922	6.0147	5.2436	5.2436	6.0147	5.2436	5.2436
C2	1.5218		2.5463	1.5216	3.9089	2.5471	5.0934	3.9044	6.4139	2.1498	2.1498	1.0973	1.0973	2.7728	2.7728	2.1503	2.1503	4.1941	4.1941	2.7713	2.7713	5.2085	5.2085	4.7163	4.2257	4.2257	7.2607	6.6306	6.6306
C3	1.5218	2.5463		3.9089	1.5216	5.0934	2.5471	6.4139	3.9044	2.1498	2.1498	2.7728	2.7728	1.0973	1.0973	4.1941	4.1941	2.1503	2.1503	5.2085	5.2085	2.7713	2.7713	7.2607	6.6306	6.6306	4.7163	4.2257	4.2257
C4	2.5458	1.5216	3.9089		5.0915	1.5220	6.4202	2.5389	7.6303	2.7720	2.7720	2.1497	2.1497	4.1937	4.1937	1.0974	1.0974	5.2089	5.2089	2.1477	2.1477	6.5956	6.5956	3.4915	2.8059	2.8059	8.5513	7.7510	7.7510
C5	2.5458	3.9089	1.5216	5.0915		6.4202	1.5220	7.6303	2.5389	2.7720	2.7720	4.1937	4.1937	2.1497	2.1497	5.2089	5.2089	1.0974	1.0974	6.5956	6.5956	2.1477	2.1477	8.5513	7.7510	7.7510	3.4915	2.8059	2.8059
C6	3.9097	2.5471	5.0934	1.5220	6.4202		7.6406	1.5206	8.9449	4.1939	4.1939	2.7738	2.7738	5.2107	5.2107	2.1493	2.1493	6.5976	6.5976	1.0962	1.0962	7.7175	7.7175	2.1753	2.1694	2.1694	9.8068	9.1131	9.1131
C7	3.9097	5.0934	2.5471	6.4202	1.5220	7.6406		8.9449	1.5206	4.1939	4.1939	5.2107	5.2107	2.7738	2.7738	6.5976	6.5976	2.1493	2.1493	7.7175	7.7175	1.0962	1.0962	9.8068	9.1131	9.1131	2.1753	2.1694	2.1694
C8	5.0846	3.9044	6.4139	2.5389	7.6303	1.5206	8.9449		10.1692	5.1999	5.1999	4.1913	4.1913	6.5927	6.5927	2.7623	2.7623	7.7082	7.7082	2.1523	2.1523	9.0722	9.0722	1.0926	1.0938	1.0938	11.0859	10.2696	10.2696
C9	5.0846	6.4139	3.9044	7.6303	2.5389	8.9449	1.5206	10.1692		5.1999	5.1999	6.5927	6.5927	4.1913	4.1913	7.7082	7.7082	2.7623	2.7623	9.0722	9.0722	2.1523	2.1523	11.0859	10.2696	10.2696	1.0926	1.0938	1.0938
H10	1.0972	2.1498	2.1498	2.7720	2.7720	4.1939	4.1939	5.1999	5.1999		1.7519	2.5032	3.0554	3.0554	2.5032	2.5462	3.0907	3.0907	2.5462	4.7205	4.3836	4.3836	4.7205	6.1792	5.4197	5.1267	6.1792	5.1267	5.4197
H11	1.0972	2.1498	2.1498	2.7720	2.7720	4.1939	4.1939	5.1999	5.1999	1.7519		3.0554	2.5032	2.5032	3.0554	3.0907	2.5462	2.5462	3.0907	4.3836	4.7205	4.7205	4.3836	6.1792	5.1267	5.4197	6.1792	5.4197	5.1267
H12	2.1498	1.0973	2.7728	2.1497	4.1937	2.7738	5.2107	4.1913	6.5927	2.5032	3.0554		1.7520	3.0911	2.5466	2.5037	3.0558	4.7230	4.3860	3.0900	2.5457	5.0923	5.3851	4.8729	4.7515	4.4144	7.3637	6.7527	6.9777
H13	2.1498	1.0973	2.7728	2.1497	4.1937	2.7738	5.2107	4.1913	6.5927	3.0554	2.5032	1.7520		2.5466	3.0911	3.0558	2.5037	4.3860	4.7230	2.5457	3.0900	5.3851	5.0923	4.8729	4.4144	4.7515	7.3637	6.9777	6.7527
H14	2.1498	2.7728	1.0973	4.1937	2.1497	5.2107	2.7738	6.5927	4.1913	3.0554	2.5032	3.0911	2.5466		1.7520	4.7230	4.3860	2.5037	3.0558	5.0923	5.3851	3.0900	2.5457	7.3637	6.7527	6.9777	4.8729	4.7515	4.4144
H15	2.1498	2.7728	1.0973	4.1937	2.1497	5.2107	2.7738	6.5927	4.1913	2.5032	3.0554	2.5466	3.0911	1.7520		4.3860	4.7230	3.0558	2.5037	5.3851	5.0923	2.5457	3.0900	7.3637	6.9777	6.7527	4.8729	4.4144	4.7515
H16	2.7728	2.1503	4.1941	1.0974	5.2089	2.1493	6.5976	2.7623	7.7082	2.5462	3.0907	2.5037	3.0558	4.7230	4.3860		1.7518	5.3854	5.0925	3.0531	2.5009	6.7195	6.9439	3.7675	3.1223	2.5805	8.6684	7.6730	7.8717
H17	2.7728	2.1503	4.1941	1.0974	5.2089	2.1493	6.5976	2.7623	7.7082	3.0907	2.5462	3.0558	2.5037	4.3860	4.7230	1.7518		5.0925	5.3854	2.5009	3.0531	6.9439	6.7195	3.7675	2.5805	3.1223	8.6684	7.8717	7.6730
H18	2.7728	4.1941	2.1503	5.2089	1.0974	6.5976	2.1493	7.7082	2.7623	3.0907	2.5462	4.7230	4.3860	2.5037	3.0558	5.3854	5.0925		1.7518	6.7195	6.9439	3.0531	2.5009	8.6684	7.6730	7.8717	3.7675	3.1223	2.5805
H19	2.7728	4.1941	2.1503	5.2089	1.0974	6.5976	2.1493	7.7082	2.7623	2.5462	3.0907	4.3860	4.7230	3.0558	2.5037	5.0925	5.3854	1.7518		6.9439	6.7195	2.5009	3.0531	8.6684	7.8717	7.6730	3.7675	2.5805	3.1223
H20	4.1922	2.7713	5.2085	2.1477	6.5956	1.0962	7.7175	2.1523	9.0722	4.7205	4.3836	3.0900	2.5457	5.0923	5.3851	3.0531	2.5009	6.7195	6.9439		1.7507	7.8361	7.6380	2.4971	2.5169	3.0696	9.8817	9.3669	9.2006
H21	4.1922	2.7713	5.2085	2.1477	6.5956	1.0962	7.7175	2.1523	9.0722	4.3836	4.7205	2.5457	3.0900	5.3851	5.0923	2.5009	3.0531	6.9439	6.7195	1.7507		7.6380	7.8361	2.4971	3.0696	2.5169	9.8817	9.2006	9.3669
H22	4.1922	5.2085	2.7713	6.5956	2.1477	7.7175	1.0962	9.0722	2.1523	4.3836	4.7205	5.0923	5.3851	3.0900	2.5457	6.7195	6.9439	3.0531	2.5009	7.8361	7.6380		1.7507	9.8817	9.3669	9.2006	2.4971	2.5169	3.0696
H23	4.1922	5.2085	2.7713	6.5956	2.1477	7.7175	1.0962	9.0722	2.1523	4.7205	4.3836	5.3851	5.0923	2.5457	3.0900	6.9439	6.7195	2.5009	3.0531	7.6380	7.8361	1.7507		9.8817	9.2006	9.3669	2.4971	3.0696	2.5169
H24	6.0147	4.7163	7.2607	3.4915	8.5513	2.1753	9.8068	1.0926	11.0859	6.1792	6.1792	4.8729	4.8729	7.3637	7.3637	3.7675	3.7675	8.6684	8.6684	2.4971	2.4971	9.8817	9.8817		1.7650	1.7650	11.9680	11.2173	11.2173
H25	5.2436	4.2257	6.6306	2.8059	7.7510	2.1694	9.1131	1.0938	10.2696	5.4197	5.1267	4.7515	4.4144	6.7527	6.9777	3.1223	2.5805	7.6730	7.8717	2.5169	3.0696	9.3669	9.2006	1.7650		1.7636	11.2173	10.4041	10.2535
H26	5.2436	4.2257	6.6306	2.8059	7.7510	2.1694	9.1131	1.0938	10.2696	5.1267	5.4197	4.4144	4.7515	6.9777	6.7527	2.5805	3.1223	7.8717	7.6730	3.0696	2.5169	9.2006	9.3669	1.7650	1.7636		11.2173	10.2535	10.4041
H27	6.0147	7.2607	4.7163	8.5513	3.4915	9.8068	2.1753	11.0859	1.0926	6.1792	6.1792	7.3637	7.3637	4.8729	4.8729	8.6684	8.6684	3.7675	3.7675	9.8817	9.8817	2.4971	2.4971	11.9680	11.2173	11.2173		1.7650	1.7650
H28	5.2436	6.6306	4.2257	7.7510	2.8059	9.1131	2.1694	10.2696	1.0938	5.1267	5.4197	6.7527	6.9777	4.7515	4.4144	7.6730	7.8717	3.1223	2.5805	9.3669	9.2006	2.5169	3.0696	11.2173	10.4041	10.2535	1.7650		1.7636
H29	5.2436	6.6306	4.2257	7.7510	2.8059	9.1131	2.1694	10.2696	1.0938	5.4197	5.1267	6.9777	6.7527	4.4144	4.7515	7.8717	7.6730	2.5805	3.1223	9.2006	9.3669	3.0696	2.5169	11.2173	10.2535	10.4041	1.7650	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.542		C1	C2	H12	109.268
C1	C2	H13	109.268		C1	C3	C5	113.542
C1	C3	H14	109.268		C1	C3	H15	109.268
C2	C1	C3	113.571		C2	C1	H10	109.263
C2	C1	H11	109.263		C2	C4	C6	113.624
C2	C4	H16	109.305		C2	C4	H17	109.305
C3	C1	H10	109.263		C3	C1	H11	109.263
C3	C5	C7	113.624		C3	C5	H18	109.305
C3	C5	H19	109.305		C4	C2	H12	109.268
C4	C2	H13	109.268		C4	C6	C8	113.113
C4	C6	H20	109.150		C4	C6	H21	109.150
C5	C3	H14	109.268		C5	C3	H15	109.268
C5	C7	C9	113.113		C5	C7	H22	109.150
C5	C7	H23	109.150		C6	C4	H16	109.202
C6	C4	H17	109.202		C6	C8	H24	111.651
C6	C8	H25	111.104		C6	C8	H26	111.104
C7	C5	H14	96.637		C7	C5	H15	96.637
C7	C9	H27	111.651		C7	C9	H28	111.104
C7	C9	H29	111.104		C8	C6	H20	109.598
C8	C6	H21	109.598		C9	C7	H22	109.598
C9	C7	H23	109.598		H10	C1	H11	105.936
H12	C2	H13	105.947		H14	C3	H15	105.947
H16	C4	H17	105.916		H18	C5	H19	105.916
H20	C6	H21	105.981		H22	C7	H23	105.981
H24	C8	H25	107.665		H24	C8	H26	107.665
H25	C8	H26	107.458		H27	C9	H28	107.665
H27	C9	H29	107.665		H28	C9	H29	107.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.218
2	C	-0.206
3	C	-0.206
4	C	-0.227
5	C	-0.227
6	C	-0.188
7	C	-0.188
8	C	-0.361
9	C	-0.361
10	H	0.106
11	H	0.106
12	H	0.105
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.104
17	H	0.104
18	H	0.104
19	H	0.104
20	H	0.108
21	H	0.108
22	H	0.108
23	H	0.108
24	H	0.128
25	H	0.113
26	H	0.113
27	H	0.128
28	H	0.113
29	H	0.113

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	-0.080	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.733 0.000 0.000 y 0.000 -63.524 0.000 z 0.000 0.000 -62.934

Traceless   x y z x 2.496 0.000 0.000 y 0.000 -1.690 0.000 z 0.000 0.000 -0.806

Polar 3z2-r2 -1.612 x2-y2 2.791 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	13.985	0.000	0.000
y	0.000	20.426	0.000
z	0.000	0.000	14.722

<r²> (average value of r²) Ų

<r2>	933.090
(<r2>)1/2	30.547