All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-355.031458
Energy at 298.15K	-355.053020
HF Energy	-355.031458
Nuclear repulsion energy	442.741406

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 B3LYPultrafine/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	3096	3003	47.79
2	A1	3021	2930	27.08
3	A1	3011	2920	208.50
4	A1	3003	2913	18.03
5	A1	2997	2907	0.69
6	A1	2993	2903	2.40
7	A1	1489	1444	5.84
8	A1	1479	1435	1.00
9	A1	1466	1422	0.30
10	A1	1461	1417	0.01
11	A1	1457	1414	0.03
12	A1	1401	1359	0.01
13	A1	1399	1357	1.33
14	A1	1360	1319	0.03
15	A1	1277	1239	0.00
16	A1	1152	1118	0.62
17	A1	1079	1047	0.48
18	A1	1044	1013	0.28
19	A1	1022	991	0.22
20	A1	899	872	0.93
21	A1	497	482	0.02
22	A1	291	282	0.02
23	A1	241	234	0.00
24	A1	62	60	0.00
25	A2	3090	2997	0.00
26	A2	3051	2959	0.00
27	A2	3031	2940	0.00
28	A2	3016	2925	0.00
29	A2	1470	1426	0.00
30	A2	1329	1289	0.00
31	A2	1313	1273	0.00
32	A2	1295	1256	0.00
33	A2	1218	1181	0.00
34	A2	1036	1005	0.00
35	A2	902	875	0.00
36	A2	778	755	0.00
37	A2	739	717	0.00
38	A2	253	246	0.00
39	A2	163	158	0.00
40	A2	100	97	0.00
41	A2	58	57	0.00
42	B1	3090	2997	124.89
43	B1	3059	2967	181.80
44	B1	3041	2950	3.37
45	B1	3022	2931	0.08
46	B1	3014	2924	0.04
47	B1	1470	1426	11.38
48	B1	1325	1285	0.10
49	B1	1318	1279	0.67
50	B1	1258	1220	0.00
51	B1	1195	1159	0.07
52	B1	974	945	0.46
53	B1	833	808	0.84
54	B1	748	725	1.56
55	B1	739	717	5.40
56	B1	253	245	0.00
57	B1	158	154	0.00
58	B1	116	113	0.00
59	B1	40	39	0.00
60	B2	3096	3003	34.35
61	B2	3021	2930	49.49
62	B2	3009	2919	0.23
63	B2	2997	2907	0.11
64	B2	2993	2904	0.00
65	B2	1485	1440	0.36
66	B2	1473	1429	0.53
67	B2	1461	1417	0.73
68	B2	1458	1414	0.07
69	B2	1403	1361	0.01
70	B2	1398	1356	1.04
71	B2	1387	1346	1.63
72	B2	1322	1282	3.41
73	B2	1231	1194	8.18
74	B2	1104	1071	1.35
75	B2	1076	1044	0.01
76	B2	1069	1037	0.02
77	B2	1003	973	0.11
78	B2	902	875	1.83
79	B2	457	443	0.08
80	B2	397	385	0.05
81	B2	160	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59794.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 58001.0 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.31058	0.01145	0.01125

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.283	-0.477
C3	0.000	-1.283	-0.477
C4	0.000	2.567	0.360
C5	0.000	-2.567	0.360
C6	0.000	3.850	-0.478
C7	0.000	-3.850	-0.478
C8	0.000	5.127	0.367
C9	0.000	-5.127	0.367
H10	0.882	0.000	1.028
H11	-0.882	0.000	1.028
H12	0.882	1.283	-1.144
H13	-0.882	1.283	-1.144
H14	-0.882	-1.283	-1.144
H15	0.882	-1.283	-1.144
H16	0.883	2.568	1.028
H17	-0.883	2.568	1.028
H18	-0.883	-2.568	1.028
H19	0.883	-2.568	1.028
H20	-0.882	3.849	-1.144
H21	0.882	3.849	-1.144
H22	0.882	-3.849	-1.144
H23	-0.882	-3.849	-1.144
H24	0.000	6.031	-0.263
H25	-0.889	5.175	1.019
H26	0.889	5.175	1.019
H27	0.000	-6.031	-0.263
H28	0.889	-5.175	1.019
H29	-0.889	-5.175	1.019

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		1.5324	1.5324	2.5670	2.5670	3.9406	3.9406	5.1266	5.1266	1.1065	1.1065	2.1657	2.1657	2.1657	2.1657	2.7962	2.7962	2.7962	2.7962	4.2259	4.2259	4.2259	4.2259	6.0627	5.2919	5.2919	6.0627	5.2919	5.2919
C2	1.5324		2.5667	1.5322	3.9401	2.5671	5.1338	3.9349	6.4653	2.1658	2.1658	1.1066	1.1066	2.7949	2.7949	2.1663	2.1663	4.2280	4.2280	2.7941	2.7941	5.2503	5.2503	4.7520	4.2630	4.2630	7.3170	6.6886	6.6886
C3	1.5324	2.5667		3.9401	1.5322	5.1338	2.5671	6.4653	3.9349	2.1658	2.1658	2.7949	2.7949	1.1066	1.1066	4.2280	4.2280	2.1663	2.1663	5.2503	5.2503	2.7941	2.7941	7.3170	6.6886	6.6886	4.7520	4.2630	4.2630
C4	2.5670	1.5322	3.9401		5.1339	1.5324	6.4718	2.5597	7.6936	2.7955	2.7955	2.1656	2.1656	4.2267	4.2267	1.1068	1.1068	5.2529	5.2529	2.1644	2.1644	6.6488	6.6488	3.5192	2.8331	2.8331	8.6200	7.8206	7.8206
C5	2.5670	3.9401	1.5322	5.1339		6.4718	1.5324	7.6936	2.5597	2.7955	2.7955	4.2267	4.2267	2.1656	2.1656	5.2529	5.2529	1.1068	1.1068	6.6488	6.6488	2.1644	2.1644	8.6200	7.8206	7.8206	3.5192	2.8331	2.8331
C6	3.9406	2.5671	5.1338	1.5324	6.4718		7.7008	1.5305	9.0167	4.2275	4.2275	2.7954	2.7954	5.2514	5.2514	2.1654	2.1654	6.6514	6.6514	1.1058	1.1058	7.7785	7.7785	2.1906	2.1875	2.1875	9.8833	9.1917	9.1917
C7	3.9406	5.1338	2.5671	6.4718	1.5324	7.7008		9.0167	1.5305	4.2275	4.2275	5.2514	5.2514	2.7954	2.7954	6.6514	6.6514	2.1654	2.1654	7.7785	7.7785	1.1058	1.1058	9.8833	9.1917	9.1917	2.1906	2.1875	2.1875
C8	5.1266	3.9349	6.4653	2.5597	7.6936	1.5305	9.0167		10.2533	5.2438	5.2438	4.2234	4.2234	6.6445	6.6445	2.7859	2.7859	7.7732	7.7732	2.1669	2.1669	9.1448	9.1448	1.1021	1.1035	1.1035	11.1750	10.3604	10.3604
C9	5.1266	6.4653	3.9349	7.6936	2.5597	9.0167	1.5305	10.2533		5.2438	5.2438	6.6445	6.6445	4.2234	4.2234	7.7732	7.7732	2.7859	2.7859	9.1448	9.1448	2.1669	2.1669	11.1750	10.3604	10.3604	1.1021	1.1035	1.1035
H10	1.1065	2.1658	2.1658	2.7955	2.7955	4.2275	4.2275	5.2438	5.2438		1.7648	2.5233	3.0792	3.0792	2.5233	2.5681	3.1161	3.1161	2.5681	4.7591	4.4199	4.4199	4.7591	6.2301	5.4697	5.1749	6.2301	5.1749	5.4697
H11	1.1065	2.1658	2.1658	2.7955	2.7955	4.2275	4.2275	5.2438	5.2438	1.7648		3.0792	2.5233	2.5233	3.0792	3.1161	2.5681	2.5681	3.1161	4.4199	4.7591	4.7591	4.4199	6.2301	5.1749	5.4697	6.2301	5.4697	5.1749
H12	2.1657	1.1066	2.7949	2.1656	4.2267	2.7954	5.2514	4.2234	6.6445	2.5233	3.0792		1.7648	3.1145	2.5663	2.5237	3.0797	4.7608	4.4215	3.1141	2.5660	5.1322	5.4271	4.9085	4.7923	4.4529	7.4193	6.8109	7.0375
H13	2.1657	1.1066	2.7949	2.1656	4.2267	2.7954	5.2514	4.2234	6.6445	3.0792	2.5233	1.7648		2.5663	3.1145	3.0797	2.5237	4.4215	4.7608	2.5660	3.1141	5.4271	5.1322	4.9085	4.4529	4.7923	7.4193	7.0375	6.8109
H14	2.1657	2.7949	1.1066	4.2267	2.1656	5.2514	2.7954	6.6445	4.2234	3.0792	2.5233	3.1145	2.5663		1.7648	4.7608	4.4215	2.5237	3.0797	5.1322	5.4271	3.1141	2.5660	7.4193	6.8109	7.0375	4.9085	4.7923	4.4529
H15	2.1657	2.7949	1.1066	4.2267	2.1656	5.2514	2.7954	6.6445	4.2234	2.5233	3.0792	2.5663	3.1145	1.7648		4.4215	4.7608	3.0797	2.5237	5.4271	5.1322	2.5660	3.1141	7.4193	7.0375	6.8109	4.9085	4.4529	4.7923
H16	2.7962	2.1663	4.2280	1.1068	5.2529	2.1654	6.6514	2.7859	7.7732	2.5681	3.1161	2.5237	3.0797	4.7608	4.4215		1.7651	5.4309	5.1361	3.0778	2.5217	6.7748	7.0008	3.7992	3.1518	2.6068	8.7396	7.7430	7.9430
H17	2.7962	2.1663	4.2280	1.1068	5.2529	2.1654	6.6514	2.7859	7.7732	3.1161	2.5681	3.0797	2.5237	4.4215	4.7608	1.7651		5.1361	5.4309	2.5217	3.0778	7.0008	6.7748	3.7992	2.6068	3.1518	8.7396	7.9430	7.7430
H18	2.7962	4.2280	2.1663	5.2529	1.1068	6.6514	2.1654	7.7732	2.7859	3.1161	2.5681	4.7608	4.4215	2.5237	3.0797	5.4309	5.1361		1.7651	6.7748	7.0008	3.0778	2.5217	8.7396	7.7430	7.9430	3.7992	3.1518	2.6068
H19	2.7962	4.2280	2.1663	5.2529	1.1068	6.6514	2.1654	7.7732	2.7859	2.5681	3.1161	4.4215	4.7608	3.0797	2.5237	5.1361	5.4309	1.7651		7.0008	6.7748	2.5217	3.0778	8.7396	7.9430	7.7430	3.7992	2.6068	3.1518
H20	4.2259	2.7941	5.2503	2.1644	6.6488	1.1058	7.7785	2.1669	9.1448	4.7591	4.4199	3.1141	2.5660	5.1322	5.4271	3.0778	2.5217	6.7748	7.0008		1.7643	7.8978	7.6982	2.5127	2.5377	3.0946	9.9580	9.4473	9.2798
H21	4.2259	2.7941	5.2503	2.1644	6.6488	1.1058	7.7785	2.1669	9.1448	4.4199	4.7591	2.5660	3.1141	5.4271	5.1322	2.5217	3.0778	7.0008	6.7748	1.7643		7.6982	7.8978	2.5127	3.0946	2.5377	9.9580	9.2798	9.4473
H22	4.2259	5.2503	2.7941	6.6488	2.1644	7.7785	1.1058	9.1448	2.1669	4.4199	4.7591	5.1322	5.4271	3.1141	2.5660	6.7748	7.0008	3.0778	2.5217	7.8978	7.6982		1.7643	9.9580	9.4473	9.2798	2.5127	2.5377	3.0946
H23	4.2259	5.2503	2.7941	6.6488	2.1644	7.7785	1.1058	9.1448	2.1669	4.7591	4.4199	5.4271	5.1322	2.5660	3.1141	7.0008	6.7748	2.5217	3.0778	7.6982	7.8978	1.7643		9.9580	9.2798	9.4473	2.5127	3.0946	2.5377
H24	6.0627	4.7520	7.3170	3.5192	8.6200	2.1906	9.8833	1.1021	11.1750	6.2301	6.2301	4.9085	4.9085	7.4193	7.4193	3.7992	3.7992	8.7396	8.7396	2.5127	2.5127	9.9580	9.9580		1.7797	1.7797	12.0611	11.3136	11.3136
H25	5.2919	4.2630	6.6886	2.8331	7.8206	2.1875	9.1917	1.1035	10.3604	5.4697	5.1749	4.7923	4.4529	6.8109	7.0375	3.1518	2.6068	7.7430	7.9430	2.5377	3.0946	9.4473	9.2798	1.7797		1.7779	11.3136	10.5014	10.3498
H26	5.2919	4.2630	6.6886	2.8331	7.8206	2.1875	9.1917	1.1035	10.3604	5.1749	5.4697	4.4529	4.7923	7.0375	6.8109	2.6068	3.1518	7.9430	7.7430	3.0946	2.5377	9.2798	9.4473	1.7797	1.7779		11.3136	10.3498	10.5014
H27	6.0627	7.3170	4.7520	8.6200	3.5192	9.8833	2.1906	11.1750	1.1021	6.2301	6.2301	7.4193	7.4193	4.9085	4.9085	8.7396	8.7396	3.7992	3.7992	9.9580	9.9580	2.5127	2.5127	12.0611	11.3136	11.3136		1.7797	1.7797
H28	5.2919	6.6886	4.2630	7.8206	2.8331	9.1917	2.1875	10.3604	1.1035	5.1749	5.4697	6.8109	7.0375	4.7923	4.4529	7.7430	7.9430	3.1518	2.6068	9.4473	9.2798	2.5377	3.0946	11.3136	10.5014	10.3498	1.7797		1.7779
H29	5.2919	6.6886	4.2630	7.8206	2.8331	9.1917	2.1875	10.3604	1.1035	5.4697	5.1749	7.0375	6.8109	4.4529	4.7923	7.9430	7.7430	2.6068	3.1518	9.2798	9.4473	3.0946	2.5377	11.3136	10.3498	10.5014	1.7797	1.7779

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.784		C1	C2	H12	109.242
C1	C2	H13	109.242		C1	C3	C5	113.784
C1	C3	H14	109.242		C1	C3	H15	109.242
C2	C1	C3	113.756		C2	C1	H10	109.251
C2	C1	H11	109.251		C2	C4	C6	113.786
C2	C4	H16	109.288		C2	C4	H17	109.288
C3	C1	H10	109.251		C3	C1	H11	109.251
C3	C5	C7	113.786		C3	C5	H18	109.288
C3	C5	H19	109.288		C4	C2	H12	109.247
C4	C2	H13	109.247		C4	C6	C8	113.377
C4	C6	H20	109.177		C4	C6	H21	109.177
C5	C3	H14	109.247		C5	C3	H15	109.247
C5	C7	C9	113.377		C5	C7	H22	109.177
C5	C7	H23	109.177		C6	C4	H16	109.201
C6	C4	H17	109.201		C6	C8	H24	111.602
C6	C8	H25	111.262		C6	C8	H26	111.262
C7	C5	H14	96.717		C7	C5	H15	96.717
C7	C9	H27	111.602		C7	C9	H28	111.262
C7	C9	H29	111.262		C8	C6	H20	109.504
C8	C6	H21	109.504		C9	C7	H22	109.504
C9	C7	H23	109.504		H10	C1	H11	105.773
H12	C2	H13	105.770		H14	C3	H15	105.770
H16	C4	H17	105.766		H18	C5	H19	105.766
H20	C6	H21	105.823		H22	C7	H23	105.823
H24	C8	H25	107.589		H24	C8	H26	107.589
H25	C8	H26	107.326		H27	C9	H28	107.589
H27	C9	H29	107.589		H28	C9	H29	107.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.004
2	C	-0.004
3	C	-0.004
4	C	-0.007
5	C	-0.007
6	C	-0.036
7	C	-0.036
8	C	-0.003
9	C	-0.003
10	H	0.000
11	H	0.000
12	H	0.000
13	H	0.000
14	H	0.000
15	H	0.000
16	H	0.000
17	H	0.000
18	H	0.000
19	H	0.000
20	H	0.004
21	H	0.004
22	H	0.004
23	H	0.004
24	H	0.011
25	H	0.016
26	H	0.016
27	H	0.011
28	H	0.016
29	H	0.016

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	-0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.064 0.000 0.000 y 0.000 -63.469 0.000 z 0.000 0.000 -62.727

Traceless   x y z x 2.034 0.000 0.000 y 0.000 -1.574 0.000 z 0.000 0.000 -0.460

Polar 3z2-r2 -0.920 x2-y2 2.406 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	13.318	0.000	0.000
y	0.000	19.836	0.000
z	0.000	0.000	13.969

<r²> (average value of r²) Ų

<r2>	947.790
(<r2>)1/2	30.786