All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-350.527986
Energy at 298.15K	-350.550144
HF Energy	-350.527986
Nuclear repulsion energy	444.045558

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 HF/3-21G*

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	3251	2934	60.24
2	A1	3200	2888	171.90
3	A1	3194	2883	18.90
4	A1	3190	2880	3.25
5	A1	3186	2876	0.09
6	A1	3182	2872	0.20
7	A1	1677	1514	16.25
8	A1	1671	1509	2.14
9	A1	1660	1499	0.20
10	A1	1655	1493	0.02
11	A1	1650	1489	0.00
12	A1	1574	1421	5.10
13	A1	1523	1374	0.66
14	A1	1508	1361	0.53
15	A1	1439	1299	0.01
16	A1	1245	1123	1.52
17	A1	1107	1000	0.54
18	A1	1083	978	0.44
19	A1	1055	953	0.05
20	A1	934	843	0.81
21	A1	539	487	0.04
22	A1	316	286	0.06
23	A1	252	228	0.00
24	A1	68	61	0.01
25	A2	3258	2941	0.00
26	A2	3236	2921	0.00
27	A2	3216	2902	0.00
28	A2	3202	2890	0.00
29	A2	1673	1510	0.00
30	A2	1483	1339	0.00
31	A2	1465	1322	0.00
32	A2	1445	1304	0.00
33	A2	1356	1224	0.00
34	A2	1168	1054	0.00
35	A2	1008	910	0.00
36	A2	856	773	0.00
37	A2	794	716	0.00
38	A2	260	235	0.00
39	A2	170	153	0.00
40	A2	105	94	0.00
41	A2	62	56	0.00
42	B1	3260	2942	261.12
43	B1	3248	2931	12.13
44	B1	3226	2912	0.10
45	B1	3207	2895	0.05
46	B1	3200	2889	0.00
47	B1	1673	1510	15.59
48	B1	1480	1336	0.08
49	B1	1470	1327	0.71
50	B1	1403	1267	0.00
51	B1	1321	1192	0.17
52	B1	1093	987	0.77
53	B1	925	835	1.29
54	B1	812	733	2.08
55	B1	789	712	8.88
56	B1	260	234	0.00
57	B1	165	149	0.00
58	B1	122	110	0.00
59	B1	42	38	0.00
60	B2	3251	2934	35.74
61	B2	3197	2886	0.01
62	B2	3193	2882	39.17
63	B2	3186	2875	7.67
64	B2	3182	2872	0.30
65	B2	1677	1513	2.10
66	B2	1666	1504	0.86
67	B2	1655	1494	0.15
68	B2	1650	1489	0.00
69	B2	1574	1421	4.09
70	B2	1524	1375	0.55
71	B2	1514	1366	0.45
72	B2	1479	1335	0.37
73	B2	1389	1254	1.23
74	B2	1208	1091	15.08
75	B2	1101	994	0.01
76	B2	1088	982	0.03
77	B2	1013	915	0.02
78	B2	957	863	2.61
79	B2	489	441	0.12
80	B2	429	387	0.08
81	B2	175	158	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64602.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 58310.3 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 HF/3-21G*

A	B	C
0.30956	0.01149	0.01129

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
C2	0.000	1.281	-0.490
C3	0.000	-1.281	-0.490
C4	0.000	2.562	0.366
C5	0.000	-2.562	0.366
C6	0.000	3.845	-0.488
C7	0.000	-3.845	-0.488
C8	0.000	5.118	0.380
C9	0.000	-5.118	0.380
H10	0.875	0.000	1.010
H11	-0.875	0.000	1.010
H12	0.875	1.281	-1.134
H13	-0.875	1.281	-1.134
H14	-0.875	-1.281	-1.134
H15	0.875	-1.281	-1.134
H16	0.875	2.563	1.011
H17	-0.875	2.563	1.011
H18	-0.875	-2.563	1.011
H19	0.875	-2.563	1.011
H20	-0.874	3.845	-1.132
H21	0.874	3.845	-1.132
H22	0.874	-3.845	-1.132
H23	-0.874	-3.845	-1.132
H24	0.000	6.011	-0.236
H25	-0.879	5.146	1.016
H26	0.879	5.146	1.016
H27	0.000	-6.011	-0.236
H28	0.879	-5.146	1.016
H29	-0.879	-5.146	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		1.5407	1.5407	2.5623	2.5623	3.9382	3.9382	5.1179	5.1179	1.0866	1.0866	2.1581	2.1581	2.1581	2.1581	2.7838	2.7838	2.7838	2.7838	4.2180	4.2180	4.2180	4.2180	6.0406	5.2604	5.2604	6.0406	5.2604	5.2604
C2	1.5407		2.5627	1.5405	3.9377	2.5633	5.1260	3.9339	6.4581	2.1580	2.1580	1.0866	1.0866	2.7836	2.7836	2.1584	2.1584	4.2184	4.2184	2.7837	2.7837	5.2399	5.2399	4.7361	4.2393	4.2393	7.2964	6.6592	6.6592
C3	1.5407	2.5627		3.9377	1.5405	5.1260	2.5633	6.4581	3.9339	2.1580	2.1580	2.7836	2.7836	1.0866	1.0866	4.2184	4.2184	2.1584	2.1584	5.2399	5.2399	2.7837	2.7837	7.2964	6.6592	6.6592	4.7361	4.2393	4.2393
C4	2.5623	1.5405	3.9377		5.1246	1.5405	6.4635	2.5557	7.6802	2.7831	2.7831	2.1579	2.1579	4.2178	4.2178	1.0866	1.0866	5.2392	5.2392	2.1571	2.1571	6.6379	6.6379	3.5004	2.8049	2.8049	8.5940	7.7849	7.7849
C5	2.5623	3.9377	1.5405	5.1246		6.4635	1.5405	7.6802	2.5557	2.7831	2.7831	4.2178	4.2178	2.1579	2.1579	5.2392	5.2392	1.0866	1.0866	6.6379	6.6379	2.1571	2.1571	8.5940	7.7849	7.7849	3.5004	2.8049	2.8049
C6	3.9382	2.5633	5.1260	1.5405	6.4635		7.6892	1.5410	9.0044	4.2179	4.2179	2.7845	2.7845	5.2401	5.2401	2.1571	2.1571	6.6383	6.6383	1.0858	1.0858	7.7659	7.7659	2.1806	2.1739	2.1739	9.8584	9.1573	9.1573
C7	3.9382	5.1260	2.5633	6.4635	1.5405	7.6892		9.0044	1.5410	4.2179	4.2179	5.2401	5.2401	2.7845	2.7845	6.6383	6.6383	2.1571	2.1571	7.7659	7.7659	1.0858	1.0858	9.8584	9.1573	9.1573	2.1806	2.1739	2.1739
C8	5.1179	3.9339	6.4581	2.5557	7.6802	1.5410	9.0044		10.2358	5.2303	5.2303	4.2163	4.2163	6.6340	6.6340	2.7732	2.7732	7.7562	7.7562	2.1611	2.1611	9.1315	9.1315	1.0845	1.0850	1.0850	11.1455	10.3206	10.3206
C9	5.1179	6.4581	3.9339	7.6802	2.5557	9.0044	1.5410	10.2358		5.2303	5.2303	6.6340	6.6340	4.2163	4.2163	7.7562	7.7562	2.7732	2.7732	9.1315	9.1315	2.1611	2.1611	11.1455	10.3206	10.3206	1.0845	1.0850	1.0850
H10	1.0866	2.1580	2.1580	2.7831	2.7831	4.2179	4.2179	5.2303	5.2303		1.7497	2.4981	3.0499	3.0499	2.4981	2.5629	3.1032	3.1032	2.5629	4.7362	4.4015	4.4015	4.7362	6.2004	5.4361	5.1455	6.2004	5.1455	5.4361
H11	1.0866	2.1580	2.1580	2.7831	2.7831	4.2179	4.2179	5.2303	5.2303	1.7497		3.0499	2.4981	2.4981	3.0499	3.1032	2.5629	2.5629	3.1032	4.4015	4.7362	4.7362	4.4015	6.2004	5.1455	5.4361	6.2004	5.4361	5.1455
H12	2.1581	1.0866	2.7836	2.1579	4.2178	2.7845	5.2401	4.2163	6.6340	2.4981	3.0499		1.7498	3.1031	2.5627	2.4985	3.0502	4.7371	4.4021	3.1035	2.5637	5.1264	5.4166	4.8927	4.7571	4.4222	7.3990	6.7771	7.0003
H13	2.1581	1.0866	2.7836	2.1579	4.2178	2.7845	5.2401	4.2163	6.6340	3.0499	2.4981	1.7498		2.5627	3.1031	3.0502	2.4985	4.4021	4.7371	2.5637	3.1035	5.4166	5.1264	4.8927	4.4222	4.7571	7.3990	7.0003	6.7771
H14	2.1581	2.7836	1.0866	4.2178	2.1579	5.2401	2.7845	6.6340	4.2163	3.0499	2.4981	3.1031	2.5627		1.7498	4.7371	4.4021	2.4985	3.0502	5.1264	5.4166	3.1035	2.5637	7.3990	6.7771	7.0003	4.8927	4.7571	4.4222
H15	2.1581	2.7836	1.0866	4.2178	2.1579	5.2401	2.7845	6.6340	4.2163	2.4981	3.0499	2.5627	3.1031	1.7498		4.4021	4.7371	3.0502	2.4985	5.4166	5.1264	2.5637	3.1035	7.3990	7.0003	6.7771	4.8927	4.4222	4.7571
H16	2.7838	2.1584	4.2184	1.0866	5.2392	2.1571	6.6383	2.7732	7.7562	2.5629	3.1032	2.4985	3.0502	4.7371	4.4021		1.7495	5.4162	5.1259	3.0484	2.4968	6.7567	6.9793	3.7690	3.1215	2.5826	8.7077	7.7085	7.9053
H17	2.7838	2.1584	4.2184	1.0866	5.2392	2.1571	6.6383	2.7732	7.7562	3.1032	2.5629	3.0502	2.4985	4.4021	4.7371	1.7495		5.1259	5.4162	2.4968	3.0484	6.9793	6.7567	3.7690	2.5826	3.1215	8.7077	7.9053	7.7085
H18	2.7838	4.2184	2.1584	5.2392	1.0866	6.6383	2.1571	7.7562	2.7732	3.1032	2.5629	4.7371	4.4021	2.4985	3.0502	5.4162	5.1259		1.7495	6.7567	6.9793	3.0484	2.4968	8.7077	7.7085	7.9053	3.7690	3.1215	2.5826
H19	2.7838	4.2184	2.1584	5.2392	1.0866	6.6383	2.1571	7.7562	2.7732	2.5629	3.1032	4.4021	4.7371	3.0502	2.4985	5.1259	5.4162	1.7495		6.9793	6.7567	2.4968	3.0484	8.7077	7.9053	7.7085	3.7690	2.5826	3.1215
H20	4.2180	2.7837	5.2399	2.1571	6.6379	1.0858	7.7659	2.1611	9.1315	4.7362	4.4015	3.1035	2.5637	5.1264	5.4166	3.0484	2.4968	6.7567	6.9793		1.7483	7.8863	7.6901	2.5013	2.5110	3.0622	9.9348	9.4083	9.2436
H21	4.2180	2.7837	5.2399	2.1571	6.6379	1.0858	7.7659	2.1611	9.1315	4.4015	4.7362	2.5637	3.1035	5.4166	5.1264	2.4968	3.0484	6.9793	6.7567	1.7483		7.6901	7.8863	2.5013	3.0622	2.5110	9.9348	9.2436	9.4083
H22	4.2180	5.2399	2.7837	6.6379	2.1571	7.7659	1.0858	9.1315	2.1611	4.4015	4.7362	5.1264	5.4166	3.1035	2.5637	6.7567	6.9793	3.0484	2.4968	7.8863	7.6901		1.7483	9.9348	9.4083	9.2436	2.5013	2.5110	3.0622
H23	4.2180	5.2399	2.7837	6.6379	2.1571	7.7659	1.0858	9.1315	2.1611	4.7362	4.4015	5.4166	5.1264	2.5637	3.1035	6.9793	6.7567	2.4968	3.0484	7.6901	7.8863	1.7483		9.9348	9.2436	9.4083	2.5013	3.0622	2.5110
H24	6.0406	4.7361	7.2964	3.5004	8.5940	2.1806	9.8584	1.0845	11.1455	6.2004	6.2004	4.8927	4.8927	7.3990	7.3990	3.7690	3.7690	8.7077	8.7077	2.5013	2.5013	9.9348	9.9348		1.7571	1.7571	12.0212	11.2605	11.2605
H25	5.2604	4.2393	6.6592	2.8049	7.7849	2.1739	9.1573	1.0850	10.3206	5.4361	5.1455	4.7571	4.4222	6.7771	7.0003	3.1215	2.5826	7.7085	7.9053	2.5110	3.0622	9.4083	9.2436	1.7571		1.7571	11.2605	10.4400	10.2911
H26	5.2604	4.2393	6.6592	2.8049	7.7849	2.1739	9.1573	1.0850	10.3206	5.1455	5.4361	4.4222	4.7571	7.0003	6.7771	2.5826	3.1215	7.9053	7.7085	3.0622	2.5110	9.2436	9.4083	1.7571	1.7571		11.2605	10.2911	10.4400
H27	6.0406	7.2964	4.7361	8.5940	3.5004	9.8584	2.1806	11.1455	1.0845	6.2004	6.2004	7.3990	7.3990	4.8927	4.8927	8.7077	8.7077	3.7690	3.7690	9.9348	9.9348	2.5013	2.5013	12.0212	11.2605	11.2605		1.7571	1.7571
H28	5.2604	6.6592	4.2393	7.7849	2.8049	9.1573	2.1739	10.3206	1.0850	5.1455	5.4361	6.7771	7.0003	4.7571	4.4222	7.7085	7.9053	3.1215	2.5826	9.4083	9.2436	2.5110	3.0622	11.2605	10.4400	10.2911	1.7571		1.7571
H29	5.2604	6.6592	4.2393	7.7849	2.8049	9.1573	2.1739	10.3206	1.0850	5.4361	5.1455	7.0003	6.7771	4.4222	4.7571	7.9053	7.7085	2.5826	3.1215	9.2436	9.4083	3.0622	2.5110	11.2605	10.2911	10.4400	1.7571	1.7571

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.527		C1	C2	H12	109.229
C1	C2	H13	109.229		C1	C3	C5	112.527
C1	C3	H14	109.229		C1	C3	H15	109.229
C2	C1	C3	112.541		C2	C1	H10	109.228
C2	C1	H11	109.228		C2	C4	C6	112.601
C2	C4	H16	109.270		C2	C4	H17	109.270
C3	C1	H10	109.228		C3	C1	H11	109.228
C3	C5	C7	112.601		C3	C5	H18	109.270
C3	C5	H19	109.270		C4	C2	H12	109.234
C4	C2	H13	109.234		C4	C6	C8	112.066
C4	C6	H20	109.213		C4	C6	H21	109.213
C5	C3	H14	109.234		C5	C3	H15	109.234
C5	C7	C9	112.066		C5	C7	H22	109.213
C5	C7	H23	109.213		C6	C4	H16	109.166
C6	C4	H17	109.166		C6	C8	H24	111.119
C6	C8	H25	110.561		C6	C8	H26	110.561
C7	C5	H14	96.247		C7	C5	H15	96.247
C7	C9	H27	111.119		C7	C9	H28	110.561
C7	C9	H29	110.561		C8	C6	H20	109.496
C8	C6	H21	109.496		C9	C7	H22	109.496
C9	C7	H23	109.496		H10	C1	H11	107.247
H12	C2	H13	107.247		H14	C3	H15	107.247
H16	C4	H17	107.224		H18	C5	H19	107.224
H20	C6	H21	107.235		H22	C7	H23	107.235
H24	C8	H25	108.177		H24	C8	H26	108.177
H25	C8	H26	108.141		H27	C9	H28	108.177
H27	C9	H29	108.177		H28	C9	H29	108.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.402
2	C	-0.402
3	C	-0.402
4	C	-0.397
5	C	-0.397
6	C	-0.423
7	C	-0.423
8	C	-0.583
9	C	-0.583
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.201
14	H	0.201
15	H	0.201
16	H	0.201
17	H	0.201
18	H	0.201
19	H	0.201
20	H	0.204
21	H	0.204
22	H	0.204
23	H	0.204
24	H	0.199
25	H	0.197
26	H	0.197
27	H	0.199
28	H	0.197
29	H	0.197

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	-0.037	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.683 0.000 0.000 y 0.000 -64.096 0.000 z 0.000 0.000 -63.209

Traceless   x y z x 1.969 0.000 0.000 y 0.000 -1.649 0.000 z 0.000 0.000 -0.320

Polar 3z2-r2 -0.640 x2-y2 2.412 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	11.787	0.000	0.000
y	0.000	16.579	0.000
z	0.000	0.000	11.928

<r²> (average value of r²) Ų

<r2>	943.974
(<r2>)1/2	30.724