All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-354.933288
Energy at 298.15K	-354.954830
HF Energy	-354.933288
Nuclear repulsion energy	444.657105

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 B3PW91/6-31G(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	3119	2998	42.18
2	A1	3038	2920	41.52
3	A1	3031	2914	172.53
4	A1	3023	2907	8.88
5	A1	3013	2897	1.29
6	A1	3012	2896	0.51
7	A1	1509	1451	7.63
8	A1	1500	1442	0.69
9	A1	1487	1429	0.08
10	A1	1480	1423	0.00
11	A1	1476	1419	0.00
12	A1	1405	1351	1.18
13	A1	1401	1347	1.34
14	A1	1363	1310	0.05
15	A1	1279	1230	0.00
16	A1	1156	1112	0.66
17	A1	1085	1044	0.45
18	A1	1050	1010	0.23
19	A1	1026	986	0.29
20	A1	901	866	1.14
21	A1	492	473	0.04
22	A1	286	275	0.03
23	A1	241	231	0.00
24	A1	60	58	0.00
25	A2	3113	2993	0.00
26	A2	3076	2957	0.00
27	A2	3057	2939	0.00
28	A2	3040	2923	0.00
29	A2	1493	1435	0.00
30	A2	1338	1287	0.00
31	A2	1321	1270	0.00
32	A2	1302	1252	0.00
33	A2	1225	1178	0.00
34	A2	1038	998	0.00
35	A2	903	868	0.00
36	A2	774	744	0.00
37	A2	729	701	0.00
38	A2	244	234	0.00
39	A2	166	160	0.00
40	A2	103	99	0.00
41	A2	70	67	0.00
42	B1	3114	2993	106.32
43	B1	3083	2964	153.60
44	B1	3067	2948	2.28
45	B1	3047	2929	0.06
46	B1	3037	2920	0.02
47	B1	1493	1435	12.00
48	B1	1334	1283	0.12
49	B1	1326	1275	0.69
50	B1	1265	1216	0.00
51	B1	1202	1156	0.07
52	B1	976	939	0.50
53	B1	832	800	0.94
54	B1	740	712	1.65
55	B1	729	701	7.67
56	B1	243	234	0.00
57	B1	160	154	0.00
58	B1	122	117	0.00
59	B1	45	43	0.00
60	B2	3119	2998	29.55
61	B2	3037	2920	47.02
62	B2	3029	2912	0.22
63	B2	3017	2900	0.02
64	B2	3011	2895	0.01
65	B2	1505	1447	0.47
66	B2	1493	1436	0.69
67	B2	1481	1424	0.65
68	B2	1476	1419	0.08
69	B2	1406	1352	0.48
70	B2	1400	1346	0.80
71	B2	1391	1337	1.27
72	B2	1324	1273	2.30
73	B2	1233	1186	4.97
74	B2	1107	1065	3.07
75	B2	1083	1041	0.04
76	B2	1075	1033	0.00
77	B2	1010	971	0.09
78	B2	902	868	2.55
79	B2	454	436	0.10
80	B2	392	377	0.04
81	B2	156	150	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60169.6 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 57847.0 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 B3PW91/6-31G(2df,p)

A	B	C
0.31261	0.01155	0.01134

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

Geometric Data calculated at B3PW91/6-31G(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	1.278	-0.478
C3	0.000	-1.278	-0.478
C4	0.000	2.556	0.359
C5	0.000	-2.556	0.359
C6	0.000	3.835	-0.477
C7	0.000	-3.835	-0.477
C8	0.000	5.105	0.369
C9	0.000	-5.105	0.369
H10	0.877	0.000	1.022
H11	-0.877	0.000	1.022
H12	0.877	1.278	-1.141
H13	-0.877	1.278	-1.141
H14	-0.877	-1.278	-1.141
H15	0.877	-1.278	-1.141
H16	0.877	2.556	1.023
H17	-0.877	2.556	1.023
H18	-0.877	-2.556	1.023
H19	0.877	-2.556	1.023
H20	-0.876	3.834	-1.139
H21	0.876	3.834	-1.139
H22	0.876	-3.834	-1.139
H23	-0.876	-3.834	-1.139
H24	0.000	6.004	-0.256
H25	-0.883	5.150	1.016
H26	0.883	5.150	1.016
H27	0.000	-6.004	-0.256
H28	0.883	-5.150	1.016
H29	-0.883	-5.150	1.016

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		1.5277	1.5277	2.5556	2.5556	3.9245	3.9245	5.1053	5.1053	1.0993	1.0993	2.1570	2.1570	2.1570	2.1570	2.7826	2.7826	2.7826	2.7826	4.2080	4.2080	4.2080	4.2080	6.0356	5.2666	5.2666	6.0356	5.2666	5.2666
C2	1.5277		2.5561	1.5276	3.9240	2.5565	5.1127	3.9199	6.4393	2.1570	2.1570	1.0993	1.0993	2.7826	2.7826	2.1575	2.1575	4.2097	4.2097	2.7812	2.7812	5.2281	5.2281	4.7314	4.2435	4.2435	7.2857	6.6585	6.6585
C3	1.5277	2.5561		3.9240	1.5276	5.1127	2.5565	6.4393	3.9199	2.1570	2.1570	2.7826	2.7826	1.0993	1.0993	4.2097	4.2097	2.1575	2.1575	5.2281	5.2281	2.7812	2.7812	7.2857	6.6585	6.6585	4.7314	4.2435	4.2435
C4	2.5556	1.5276	3.9240		5.1112	1.5279	6.4446	2.5497	7.6609	2.7819	2.7819	2.1569	2.1569	4.2093	4.2093	1.0994	1.0994	5.2286	5.2286	2.1552	2.1552	6.6207	6.6207	3.5030	2.8185	2.8185	8.5819	7.7841	7.7841
C5	2.5556	3.9240	1.5276	5.1112		6.4446	1.5279	7.6609	2.5497	2.7819	2.7819	4.2093	4.2093	2.1569	2.1569	5.2286	5.2286	1.0994	1.0994	6.6207	6.6207	2.1552	2.1552	8.5819	7.7841	7.7841	3.5030	2.8185	2.8185
C6	3.9245	2.5565	5.1127	1.5279	6.4446		7.6692	1.5263	8.9798	4.2093	4.2093	2.7832	2.7832	5.2299	5.2299	2.1566	2.1566	6.6225	6.6225	1.0983	1.0983	7.7465	7.7465	2.1808	2.1769	2.1769	9.8413	9.1507	9.1507
C7	3.9245	5.1127	2.5565	6.4446	1.5279	7.6692		8.9798	1.5263	4.2093	4.2093	5.2299	5.2299	2.7832	2.7832	6.6225	6.6225	2.1566	2.1566	7.7465	7.7465	1.0983	1.0983	9.8413	9.1507	9.1507	2.1808	2.1769	2.1769
C8	5.1053	3.9199	6.4393	2.5497	7.6609	1.5263	8.9798		10.2105	5.2210	5.2210	4.2067	4.2067	6.6180	6.6180	2.7738	2.7738	7.7390	7.7390	2.1582	2.1582	9.1074	9.1074	1.0947	1.0958	1.0958	11.1270	10.3138	10.3138
C9	5.1053	6.4393	3.9199	7.6609	2.5497	8.9798	1.5263	10.2105		5.2210	5.2210	6.6180	6.6180	4.2067	4.2067	7.7390	7.7390	2.7738	2.7738	9.1074	9.1074	2.1582	2.1582	11.1270	10.3138	10.3138	1.0947	1.0958	1.0958
H10	1.0993	2.1570	2.1570	2.7819	2.7819	4.2093	4.2093	5.2210	5.2210		1.7534	2.5127	3.0640	3.0640	2.5127	2.5561	3.0997	3.0997	2.5561	4.7369	4.4006	4.4006	4.7369	6.2009	5.4427	5.1503	6.2009	5.1503	5.4427
H11	1.0993	2.1570	2.1570	2.7819	2.7819	4.2093	4.2093	5.2210	5.2210	1.7534		3.0640	2.5127	2.5127	3.0640	3.0997	2.5561	2.5561	3.0997	4.4006	4.7369	4.7369	4.4006	6.2009	5.1503	5.4427	6.2009	5.4427	5.1503
H12	2.1570	1.0993	2.7826	2.1569	4.2093	2.7832	5.2299	4.2067	6.6180	2.5127	3.0640		1.7535	3.1000	2.5564	2.5132	3.0644	4.7391	4.4028	3.0990	2.5554	5.1118	5.4041	4.8876	4.7692	4.4325	7.3883	6.7808	7.0055
H13	2.1570	1.0993	2.7826	2.1569	4.2093	2.7832	5.2299	4.2067	6.6180	3.0640	2.5127	1.7535		2.5564	3.1000	3.0644	2.5132	4.4028	4.7391	2.5554	3.0990	5.4041	5.1118	4.8876	4.4325	4.7692	7.3883	7.0055	6.7808
H14	2.1570	2.7826	1.0993	4.2093	2.1569	5.2299	2.7832	6.6180	4.2067	3.0640	2.5127	3.1000	2.5564		1.7535	4.7391	4.4028	2.5132	3.0644	5.1118	5.4041	3.0990	2.5554	7.3883	6.7808	7.0055	4.8876	4.7692	4.4325
H15	2.1570	2.7826	1.0993	4.2093	2.1569	5.2299	2.7832	6.6180	4.2067	2.5127	3.0640	2.5564	3.1000	1.7535		4.4028	4.7391	3.0644	2.5132	5.4041	5.1118	2.5554	3.0990	7.3883	7.0055	6.7808	4.8876	4.4325	4.7692
H16	2.7826	2.1575	4.2097	1.0994	5.2286	2.1566	6.6225	2.7738	7.7390	2.5561	3.0997	2.5132	3.0644	4.7391	4.4028		1.7533	5.4045	5.1122	3.0621	2.5107	6.7454	6.9694	3.7805	3.1348	2.5942	8.6995	7.7064	7.9048
H17	2.7826	2.1575	4.2097	1.0994	5.2286	2.1566	6.6225	2.7738	7.7390	3.0997	2.5561	3.0644	2.5132	4.4028	4.7391	1.7533		5.1122	5.4045	2.5107	3.0621	6.9694	6.7454	3.7805	2.5942	3.1348	8.6995	7.9048	7.7064
H18	2.7826	4.2097	2.1575	5.2286	1.0994	6.6225	2.1566	7.7390	2.7738	3.0997	2.5561	4.7391	4.4028	2.5132	3.0644	5.4045	5.1122		1.7533	6.7454	6.9694	3.0621	2.5107	8.6995	7.7064	7.9048	3.7805	3.1348	2.5942
H19	2.7826	4.2097	2.1575	5.2286	1.0994	6.6225	2.1566	7.7390	2.7738	2.5561	3.0997	4.4028	4.7391	3.0644	2.5132	5.1122	5.4045	1.7533		6.9694	6.7454	2.5107	3.0621	8.6995	7.9048	7.7064	3.7805	2.5942	3.1348
H20	4.2080	2.7812	5.2281	2.1552	6.6207	1.0983	7.7465	2.1582	9.1074	4.7369	4.4006	3.0990	2.5554	5.1118	5.4041	3.0621	2.5107	6.7454	6.9694		1.7527	7.8650	7.6673	2.5018	2.5251	3.0777	9.9162	9.4047	9.2387
H21	4.2080	2.7812	5.2281	2.1552	6.6207	1.0983	7.7465	2.1582	9.1074	4.4006	4.7369	2.5554	3.0990	5.4041	5.1118	2.5107	3.0621	6.9694	6.7454	1.7527		7.6673	7.8650	2.5018	3.0777	2.5251	9.9162	9.2387	9.4047
H22	4.2080	5.2281	2.7812	6.6207	2.1552	7.7465	1.0983	9.1074	2.1582	4.4006	4.7369	5.1118	5.4041	3.0990	2.5554	6.7454	6.9694	3.0621	2.5107	7.8650	7.6673		1.7527	9.9162	9.4047	9.2387	2.5018	2.5251	3.0777
H23	4.2080	5.2281	2.7812	6.6207	2.1552	7.7465	1.0983	9.1074	2.1582	4.7369	4.4006	5.4041	5.1118	2.5554	3.0990	6.9694	6.7454	2.5107	3.0621	7.6673	7.8650	1.7527		9.9162	9.2387	9.4047	2.5018	3.0777	2.5251
H24	6.0356	4.7314	7.2857	3.5030	8.5819	2.1808	9.8413	1.0947	11.1270	6.2009	6.2009	4.8876	4.8876	7.3883	7.3883	3.7805	3.7805	8.6995	8.6995	2.5018	2.5018	9.9162	9.9162		1.7683	1.7683	12.0085	11.2614	11.2614
H25	5.2666	4.2435	6.6585	2.8185	7.7841	2.1769	9.1507	1.0958	10.3138	5.4427	5.1503	4.7692	4.4325	6.7808	7.0055	3.1348	2.5942	7.7064	7.9048	2.5251	3.0777	9.4047	9.2387	1.7683		1.7665	11.2614	10.4509	10.3005
H26	5.2666	4.2435	6.6585	2.8185	7.7841	2.1769	9.1507	1.0958	10.3138	5.1503	5.4427	4.4325	4.7692	7.0055	6.7808	2.5942	3.1348	7.9048	7.7064	3.0777	2.5251	9.2387	9.4047	1.7683	1.7665		11.2614	10.3005	10.4509
H27	6.0356	7.2857	4.7314	8.5819	3.5030	9.8413	2.1808	11.1270	1.0947	6.2009	6.2009	7.3883	7.3883	4.8876	4.8876	8.6995	8.6995	3.7805	3.7805	9.9162	9.9162	2.5018	2.5018	12.0085	11.2614	11.2614		1.7683	1.7683
H28	5.2666	6.6585	4.2435	7.7841	2.8185	9.1507	2.1769	10.3138	1.0958	5.1503	5.4427	6.7808	7.0055	4.7692	4.4325	7.7064	7.9048	3.1348	2.5942	9.4047	9.2387	2.5251	3.0777	11.2614	10.4509	10.3005	1.7683		1.7665
H29	5.2666	6.6585	4.2435	7.7841	2.8185	9.1507	2.1769	10.3138	1.0958	5.4427	5.1503	7.0055	6.7808	4.4325	4.7692	7.9048	7.7064	2.5942	3.1348	9.2387	9.4047	3.0777	2.5251	11.2614	10.3005	10.4509	1.7683	1.7665

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.534		C1	C2	H12	109.304
C1	C2	H13	109.304		C1	C3	C5	113.534
C1	C3	H14	109.304		C1	C3	H15	109.304
C2	C1	C3	113.561		C2	C1	H10	109.300
C2	C1	H11	109.300		C2	C4	C6	113.591
C2	C4	H16	109.343		C2	C4	H17	109.343
C3	C1	H10	109.300		C3	C1	H11	109.300
C3	C5	C7	113.591		C3	C5	H18	109.343
C3	C5	H19	109.343		C4	C2	H12	109.306
C4	C2	H13	109.306		C4	C6	C8	113.197
C4	C6	H20	109.209		C4	C6	H21	109.209
C5	C3	H14	109.306		C5	C3	H15	109.306
C5	C7	C9	113.197		C5	C7	H22	109.209
C5	C7	H23	109.209		C6	C4	H16	109.251
C6	C4	H17	109.251		C6	C8	H24	111.567
C6	C8	H25	111.180		C6	C8	H26	111.180
C7	C5	H14	96.615		C7	C5	H15	96.615
C7	C9	H27	111.567		C7	C9	H28	111.180
C7	C9	H29	111.180		C8	C6	H20	109.553
C8	C6	H21	109.553		C9	C7	H22	109.553
C9	C7	H23	109.553		H10	C1	H11	105.790
H12	C2	H13	105.796		H14	C3	H15	105.796
H16	C4	H17	105.766		H18	C5	H19	105.766
H20	C6	H21	105.855		H22	C7	H23	105.855
H24	C8	H25	107.652		H24	C8	H26	107.652
H25	C8	H26	107.412		H27	C9	H28	107.652
H27	C9	H29	107.652		H28	C9	H29	107.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.234
2	C	-0.232
3	C	-0.232
4	C	-0.216
5	C	-0.216
6	C	-0.222
7	C	-0.222
8	C	-0.443
9	C	-0.443
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117
19	H	0.117
20	H	0.120
21	H	0.120
22	H	0.120
23	H	0.120
24	H	0.135
25	H	0.136
26	H	0.136
27	H	0.135
28	H	0.136
29	H	0.136

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	-0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -59.443 0.000 0.000 y 0.000 -62.319 0.000 z 0.000 0.000 -61.163

Traceless   x y z x 2.298 0.000 0.000 y 0.000 -2.017 0.000 z 0.000 0.000 -0.282

Polar 3z2-r2 -0.564 x2-y2 2.877 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	12.850	0.000	0.000
y	0.000	19.209	0.000
z	0.000	0.000	13.358

<r²> (average value of r²) Ų

<r2>	939.163
(<r2>)1/2	30.646