All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-355.151519
Energy at 298.15K	-355.173109
HF Energy	-355.151519
Nuclear repulsion energy	444.132658

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 B3LYP/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	3088	2981	54.14
2	A1	3024	2919	60.64
3	A1	3018	2914	182.95
4	A1	3010	2906	2.60
5	A1	3000	2897	0.81
6	A1	2998	2895	1.14
7	A1	1521	1469	15.01
8	A1	1511	1459	1.57
9	A1	1499	1447	0.22
10	A1	1493	1441	0.00
11	A1	1490	1438	0.01
12	A1	1418	1369	2.65
13	A1	1405	1357	0.96
14	A1	1375	1327	0.11
15	A1	1296	1251	0.00
16	A1	1154	1114	0.68
17	A1	1067	1031	0.50
18	A1	1031	995	0.35
19	A1	1020	985	0.17
20	A1	894	863	0.76
21	A1	499	482	0.01
22	A1	292	281	0.00
23	A1	240	232	0.00
24	A1	62	60	0.00
25	A2	3085	2978	0.00
26	A2	3052	2946	0.00
27	A2	3032	2927	0.00
28	A2	3017	2912	0.00
29	A2	1503	1451	0.00
30	A2	1347	1300	0.00
31	A2	1331	1285	0.00
32	A2	1311	1266	0.00
33	A2	1234	1191	0.00
34	A2	1052	1016	0.00
35	A2	915	884	0.00
36	A2	786	759	0.00
37	A2	738	713	0.00
38	A2	242	233	0.00
39	A2	161	156	0.00
40	A2	101	97	0.00
41	A2	67	65	0.00
42	B1	3085	2978	149.38
43	B1	3061	2955	155.13
44	B1	3042	2937	2.86
45	B1	3022	2918	0.05
46	B1	3015	2911	0.04
47	B1	1503	1451	15.16
48	B1	1343	1297	0.16
49	B1	1335	1289	0.92
50	B1	1274	1230	0.05
51	B1	1209	1167	0.02
52	B1	989	954	0.33
53	B1	844	815	0.66
54	B1	751	725	1.04
55	B1	736	711	5.72
56	B1	241	233	0.00
57	B1	157	151	0.00
58	B1	117	113	0.00
59	B1	44	42	0.00
60	B2	3088	2981	35.72
61	B2	3024	2919	50.41
62	B2	3015	2911	0.27
63	B2	3003	2899	0.06
64	B2	2998	2894	0.00
65	B2	1517	1465	0.55
66	B2	1505	1453	1.33
67	B2	1494	1443	0.95
68	B2	1490	1438	0.04
69	B2	1418	1369	1.81
70	B2	1403	1355	0.13
71	B2	1398	1350	1.64
72	B2	1339	1292	1.29
73	B2	1251	1207	0.94
74	B2	1110	1071	4.22
75	B2	1065	1028	0.00
76	B2	1056	1020	0.08
77	B2	990	955	0.15
78	B2	901	869	2.13
79	B2	457	442	0.10
80	B2	398	384	0.04
81	B2	160	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60109.7 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 58029.9 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 B3LYP/TZVP

A	B	C
0.31322	0.01149	0.01129

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.281	-0.479
C3	0.000	-1.281	-0.479
C4	0.000	2.562	0.359
C5	0.000	-2.562	0.359
C6	0.000	3.844	-0.477
C7	0.000	-3.844	-0.477
C8	0.000	5.118	0.370
C9	0.000	-5.118	0.370
H10	0.876	0.000	1.018
H11	-0.876	0.000	1.018
H12	0.876	1.281	-1.138
H13	-0.876	1.281	-1.138
H14	-0.876	-1.281	-1.138
H15	0.876	-1.281	-1.138
H16	0.876	2.562	1.019
H17	-0.876	2.562	1.019
H18	-0.876	-2.562	1.019
H19	0.876	-2.562	1.019
H20	-0.875	3.844	-1.135
H21	0.875	3.844	-1.135
H22	0.875	-3.844	-1.135
H23	-0.875	-3.844	-1.135
H24	0.000	6.013	-0.256
H25	-0.882	5.163	1.014
H26	0.882	5.163	1.014
H27	0.000	-6.013	-0.256
H28	0.882	-5.163	1.014
H29	-0.882	-5.163	1.014

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		1.5309	1.5309	2.5619	2.5619	3.9339	3.9339	5.1178	5.1178	1.0963	1.0963	2.1565	2.1565	2.1565	2.1565	2.7873	2.7873	2.7873	2.7873	4.2163	4.2163	4.2163	4.2163	6.0447	5.2785	5.2785	6.0447	5.2785	5.2785
C2	1.5309		2.5623	1.5307	3.9334	2.5629	5.1252	3.9293	6.4549	2.1565	2.1565	1.0963	1.0963	2.7871	2.7871	2.1569	2.1569	4.2171	4.2171	2.7868	2.7868	5.2408	5.2408	4.7374	4.2515	4.2515	7.2979	6.6733	6.6733
C3	1.5309	2.5623		3.9334	1.5307	5.1252	2.5629	6.4549	3.9293	2.1565	2.1565	2.7871	2.7871	1.0963	1.0963	4.2171	4.2171	2.1569	2.1569	5.2408	5.2408	2.7868	2.7868	7.2979	6.6733	6.6733	4.7374	4.2515	4.2515
C4	2.5619	1.5307	3.9334		5.1238	1.5308	6.4603	2.5559	7.6796	2.7865	2.7865	2.1563	2.1563	4.2166	4.2166	1.0965	1.0965	5.2403	5.2403	2.1553	2.1553	6.6361	6.6361	3.5058	2.8235	2.8235	8.5972	7.8025	7.8025
C5	2.5619	3.9334	1.5307	5.1238		6.4603	1.5308	7.6796	2.5559	2.7865	2.7865	4.2166	4.2166	2.1563	2.1563	5.2403	5.2403	1.0965	1.0965	6.6361	6.6361	2.1553	2.1553	8.5972	7.8025	7.8025	3.5058	2.8235	2.8235
C6	3.9339	2.5629	5.1252	1.5308	6.4603		7.6881	1.5294	9.0017	4.2166	4.2166	2.7879	2.7879	5.2415	5.2415	2.1558	2.1558	6.6369	6.6369	1.0954	1.0954	7.7658	7.7658	2.1805	2.1774	2.1774	9.8598	9.1721	9.1721
C7	3.9339	5.1252	2.5629	6.4603	1.5308	7.6881		9.0017	1.5294	4.2166	4.2166	5.2415	5.2415	2.7879	2.7879	6.6369	6.6369	2.1558	2.1558	7.7658	7.7658	1.0954	1.0954	9.8598	9.1721	9.1721	2.1805	2.1774	2.1774
C8	5.1178	3.9293	6.4549	2.5559	7.6796	1.5294	9.0017		10.2355	5.2325	5.2325	4.2142	4.2142	6.6324	6.6324	2.7782	2.7782	7.7572	7.7572	2.1573	2.1573	9.1295	9.1295	1.0924	1.0933	1.0933	11.1486	10.3386	10.3386
C9	5.1178	6.4549	3.9293	7.6796	2.5559	9.0017	1.5294	10.2355		5.2325	5.2325	6.6324	6.6324	4.2142	4.2142	7.7572	7.7572	2.7782	2.7782	9.1295	9.1295	2.1573	2.1573	11.1486	10.3386	10.3386	1.0924	1.0933	1.0933
H10	1.0963	2.1565	2.1565	2.7865	2.7865	4.2166	4.2166	5.2325	5.2325		1.7519	2.5084	3.0596	3.0596	2.5084	2.5625	3.1041	3.1041	2.5625	4.7417	4.4064	4.4064	4.7417	6.2089	5.4540	5.1629	6.2089	5.1629	5.4540
H11	1.0963	2.1565	2.1565	2.7865	2.7865	4.2166	4.2166	5.2325	5.2325	1.7519		3.0596	2.5084	2.5084	3.0596	3.1041	2.5625	2.5625	3.1041	4.4064	4.7417	4.7417	4.4064	6.2089	5.1629	5.4540	6.2089	5.4540	5.1629
H12	2.1565	1.0963	2.7871	2.1563	4.2166	2.7879	5.2415	4.2142	6.6324	2.5084	3.0596		1.7520	3.1043	2.5626	2.5088	3.0599	4.7430	4.4076	3.1041	2.5628	5.1254	5.4164	4.8926	4.7739	4.4384	7.3998	6.7942	7.0179
H13	2.1565	1.0963	2.7871	2.1563	4.2166	2.7879	5.2415	4.2142	6.6324	3.0596	2.5084	1.7520		2.5626	3.1043	3.0599	2.5088	4.4076	4.7430	2.5628	3.1041	5.4164	5.1254	4.8926	4.4384	4.7739	7.3998	7.0179	6.7942
H14	2.1565	2.7871	1.0963	4.2166	2.1563	5.2415	2.7879	6.6324	4.2142	3.0596	2.5084	3.1043	2.5626		1.7520	4.7430	4.4076	2.5088	3.0599	5.1254	5.4164	3.1041	2.5628	7.3998	6.7942	7.0179	4.8926	4.7739	4.4384
H15	2.1565	2.7871	1.0963	4.2166	2.1563	5.2415	2.7879	6.6324	4.2142	2.5084	3.0596	2.5626	3.1043	1.7520		4.4076	4.7430	3.0599	2.5088	5.4164	5.1254	2.5628	3.1041	7.3998	7.0179	6.7942	4.8926	4.4384	4.7739
H16	2.7873	2.1569	4.2171	1.0965	5.2403	2.1558	6.6369	2.7782	7.7572	2.5625	3.1041	2.5088	3.0599	4.7430	4.4076		1.7519	5.4161	5.1249	3.0580	2.5068	6.7591	6.9823	3.7816	3.1389	2.6005	8.7141	7.7254	7.9229
H17	2.7873	2.1569	4.2171	1.0965	5.2403	2.1558	6.6369	2.7782	7.7572	3.1041	2.5625	3.0599	2.5088	4.4076	4.7430	1.7519		5.1249	5.4161	2.5068	3.0580	6.9823	6.7591	3.7816	2.6005	3.1389	8.7141	7.9229	7.7254
H18	2.7873	4.2171	2.1569	5.2403	1.0965	6.6369	2.1558	7.7572	2.7782	3.1041	2.5625	4.7430	4.4076	2.5088	3.0599	5.4161	5.1249		1.7519	6.7591	6.9823	3.0580	2.5068	8.7141	7.7254	7.9229	3.7816	3.1389	2.6005
H19	2.7873	4.2171	2.1569	5.2403	1.0965	6.6369	2.1558	7.7572	2.7782	2.5625	3.1041	4.4076	4.7430	3.0599	2.5088	5.1249	5.4161	1.7519		6.9823	6.7591	2.5068	3.0580	8.7141	7.9229	7.7254	3.7816	2.6005	3.1389
H20	4.2163	2.7868	5.2408	2.1553	6.6361	1.0954	7.7658	2.1573	9.1295	4.7417	4.4064	3.1041	2.5628	5.1254	5.4164	3.0580	2.5068	6.7591	6.9823		1.7508	7.8850	7.6882	2.4991	2.5220	3.0739	9.9352	9.4253	9.2600
H21	4.2163	2.7868	5.2408	2.1553	6.6361	1.0954	7.7658	2.1573	9.1295	4.4064	4.7417	2.5628	3.1041	5.4164	5.1254	2.5068	3.0580	6.9823	6.7591	1.7508		7.6882	7.8850	2.4991	3.0739	2.5220	9.9352	9.2600	9.4253
H22	4.2163	5.2408	2.7868	6.6361	2.1553	7.7658	1.0954	9.1295	2.1573	4.4064	4.7417	5.1254	5.4164	3.1041	2.5628	6.7591	6.9823	3.0580	2.5068	7.8850	7.6882		1.7508	9.9352	9.4253	9.2600	2.4991	2.5220	3.0739
H23	4.2163	5.2408	2.7868	6.6361	2.1553	7.7658	1.0954	9.1295	2.1573	4.7417	4.4064	5.4164	5.1254	2.5628	3.1041	6.9823	6.7591	2.5068	3.0580	7.6882	7.8850	1.7508		9.9352	9.2600	9.4253	2.4991	3.0739	2.5220
H24	6.0447	4.7374	7.2979	3.5058	8.5972	2.1805	9.8598	1.0924	11.1486	6.2089	6.2089	4.8926	4.8926	7.3998	7.3998	3.7816	3.7816	8.7141	8.7141	2.4991	2.4991	9.9352	9.9352		1.7646	1.7646	12.0266	11.2827	11.2827
H25	5.2785	4.2515	6.6733	2.8235	7.8025	2.1774	9.1721	1.0933	10.3386	5.4540	5.1629	4.7739	4.4384	6.7942	7.0179	3.1389	2.6005	7.7254	7.9229	2.5220	3.0739	9.4253	9.2600	1.7646		1.7639	11.2827	10.4754	10.3259
H26	5.2785	4.2515	6.6733	2.8235	7.8025	2.1774	9.1721	1.0933	10.3386	5.1629	5.4540	4.4384	4.7739	7.0179	6.7942	2.6005	3.1389	7.9229	7.7254	3.0739	2.5220	9.2600	9.4253	1.7646	1.7639		11.2827	10.3259	10.4754
H27	6.0447	7.2979	4.7374	8.5972	3.5058	9.8598	2.1805	11.1486	1.0924	6.2089	6.2089	7.3998	7.3998	4.8926	4.8926	8.7141	8.7141	3.7816	3.7816	9.9352	9.9352	2.4991	2.4991	12.0266	11.2827	11.2827		1.7646	1.7646
H28	5.2785	6.6733	4.2515	7.8025	2.8235	9.1721	2.1774	10.3386	1.0933	5.1629	5.4540	6.7942	7.0179	4.7739	4.4384	7.7254	7.9229	3.1389	2.6005	9.4253	9.2600	2.5220	3.0739	11.2827	10.4754	10.3259	1.7646		1.7639
H29	5.2785	6.6733	4.2515	7.8025	2.8235	9.1721	2.1774	10.3386	1.0933	5.4540	5.1629	7.0179	6.7942	4.4384	4.7739	7.9229	7.7254	2.6005	3.1389	9.2600	9.4253	3.0739	2.5220	11.2827	10.3259	10.4754	1.7646	1.7639

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.606		C1	C2	H12	109.225
C1	C2	H13	109.225		C1	C3	C5	113.606
C1	C3	H14	109.225		C1	C3	H15	109.225
C2	C1	C3	113.624		C2	C1	H10	109.218
C2	C1	H11	109.218		C2	C4	C6	113.678
C2	C4	H16	109.259		C2	C4	H17	109.259
C3	C1	H10	109.218		C3	C1	H11	109.218
C3	C5	C7	113.678		C3	C5	H18	109.259
C3	C5	H19	109.259		C4	C2	H12	109.218
C4	C2	H13	109.218		C4	C6	C8	113.271
C4	C6	H20	109.176		C4	C6	H21	109.176
C5	C3	H14	109.218		C5	C3	H15	109.218
C5	C7	C9	113.271		C5	C7	H22	109.176
C5	C7	H23	109.176		C6	C4	H16	109.157
C6	C4	H17	109.157		C6	C8	H24	111.455
C6	C8	H25	111.146		C6	C8	H26	111.146
C7	C5	H14	96.776		C7	C5	H15	96.776
C7	C9	H27	111.455		C7	C9	H28	111.146
C7	C9	H29	111.146		C8	C6	H20	109.435
C8	C6	H21	109.435		C9	C7	H22	109.435
C9	C7	H23	109.435		H10	C1	H11	106.067
H12	C2	H13	106.075		H14	C3	H15	106.075
H16	C4	H17	106.049		H18	C5	H19	106.049
H20	C6	H21	106.095		H22	C7	H23	106.095
H24	C8	H25	107.680		H24	C8	H26	107.680
H25	C8	H26	107.548		H27	C9	H28	107.680
H27	C9	H29	107.680		H28	C9	H29	107.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.203
2	C	-0.195
3	C	-0.195
4	C	-0.207
5	C	-0.207
6	C	-0.177
7	C	-0.177
8	C	-0.346
9	C	-0.346
10	H	0.100
11	H	0.100
12	H	0.098
13	H	0.098
14	H	0.098
15	H	0.098
16	H	0.097
17	H	0.097
18	H	0.097
19	H	0.097
20	H	0.101
21	H	0.101
22	H	0.101
23	H	0.101
24	H	0.121
25	H	0.107
26	H	0.107
27	H	0.121
28	H	0.107
29	H	0.107

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	-0.085	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.395 0.000 0.000 y 0.000 -64.432 0.000 z 0.000 0.000 -63.656

Traceless   x y z x 2.649 0.000 0.000 y 0.000 -1.906 0.000 z 0.000 0.000 -0.743

Polar 3z2-r2 -1.486 x2-y2 3.037 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	14.108	0.000	0.000
y	0.000	20.718	0.000
z	0.000	0.000	14.832

<r²> (average value of r²) Ų

<r2>	944.512
(<r2>)1/2	30.733