All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-392.138963
Energy at 298.15K	-392.162512
HF Energy	-392.138963
Nuclear repulsion energy	521.273976

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3072	3015	0.00
2	Ag	2982	2926	0.00
3	Ag	2964	2908	0.00
4	Ag	2950	2895	0.00
5	Ag	2942	2887	0.00
6	Ag	2939	2884	0.00
7	Ag	1473	1445	0.00
8	Ag	1462	1434	0.00
9	Ag	1448	1421	0.00
10	Ag	1444	1417	0.00
11	Ag	1439	1412	0.00
12	Ag	1385	1360	0.00
13	Ag	1377	1351	0.00
14	Ag	1366	1341	0.00
15	Ag	1305	1281	0.00
16	Ag	1226	1203	0.00
17	Ag	1154	1132	0.00
18	Ag	1100	1079	0.00
19	Ag	1096	1075	0.00
20	Ag	1054	1035	0.00
21	Ag	1041	1022	0.00
22	Ag	897	880	0.00
23	Ag	496	487	0.00
24	Ag	349	342	0.00
25	Ag	226	222	0.00
26	Ag	129	127	0.00
27	Au	3059	3002	66.11
28	Au	3013	2957	169.37
29	Au	3005	2949	0.26
30	Au	2986	2930	1.11
31	Au	2971	2915	0.18
32	Au	1460	1433	21.37
33	Au	1294	1270	0.14
34	Au	1286	1262	1.00
35	Au	1253	1230	0.08
36	Au	1189	1166	0.17
37	Au	1018	999	0.27
38	Au	901	884	1.31
39	Au	781	767	1.63
40	Au	727	714	2.00
41	Au	725	712	12.98
42	Au	260	255	0.02
43	Au	163	159	0.00
44	Au	133	131	0.01
45	Au	61	60	0.00
46	Au	33	32	0.01
47	Bg	3059	3002	0.00
48	Bg	3010	2954	0.00
49	Bg	2996	2940	0.00
50	Bg	2977	2922	0.00
51	Bg	2968	2912	0.00
52	Bg	1460	1433	0.00
53	Bg	1294	1269	0.00
54	Bg	1280	1256	0.00
55	Bg	1277	1253	0.00
56	Bg	1221	1198	0.00
57	Bg	1171	1149	0.00
58	Bg	964	946	0.00
59	Bg	838	822	0.00
60	Bg	745	731	0.00
61	Bg	724	710	0.00
62	Bg	259	254	0.00
63	Bg	170	167	0.00
64	Bg	115	112	0.00
65	Bg	80	78	0.00
66	Bu	3072	3015	50.37
67	Bu	2982	2926	62.72
68	Bu	2964	2908	116.82
69	Bu	2956	2901	77.18
70	Bu	2946	2891	6.10
71	Bu	2940	2885	0.71
72	Bu	1474	1447	19.11
73	Bu	1468	1441	1.84
74	Bu	1454	1427	1.47
75	Bu	1444	1417	0.52
76	Bu	1439	1412	0.02
77	Bu	1383	1357	1.04
78	Bu	1375	1349	12.84
79	Bu	1342	1317	0.28
80	Bu	1263	1240	0.40
81	Bu	1191	1169	0.21
82	Bu	1105	1085	8.24
83	Bu	1096	1075	5.73
84	Bu	1081	1061	0.83
85	Bu	1023	1004	0.07
86	Bu	900	883	8.23
87	Bu	463	455	0.10
88	Bu	400	392	0.08
89	Bu	232	228	0.03
90	Bu	55	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65142.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 63924.6 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 LSDA/6-31G*

A	B	C
0.28382	0.00864	0.00852

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.756	0.000
C2	-0.003	-0.756	0.000
C3	-1.382	1.362	0.000
C4	1.382	-1.362	0.000
C5	-1.382	2.873	0.000
C6	1.382	-2.873	0.000
C7	-2.768	3.477	0.000
C8	2.768	-3.477	0.000
C9	-2.748	4.988	0.000
C10	2.748	-4.988	0.000
H11	0.566	1.122	0.884
H12	0.566	1.122	-0.884
H13	-0.566	-1.122	0.884
H14	-0.566	-1.122	-0.884
H15	-1.944	0.994	-0.884
H16	-1.944	0.994	0.884
H17	1.944	-0.994	-0.884
H18	1.944	-0.994	0.884
H19	-0.820	3.243	0.884
H20	-0.820	3.243	-0.884
H21	0.820	-3.243	0.884
H22	0.820	-3.243	-0.884
H23	-3.325	3.105	-0.883
H24	-3.325	3.105	0.883
H25	3.325	-3.105	-0.883
H26	3.325	-3.105	0.883
H27	-3.764	5.419	0.000
H28	-2.220	5.377	0.889
H29	-2.220	5.377	-0.889
H30	3.764	-5.419	0.000
H31	2.220	-5.377	0.889
H32	2.220	-5.377	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32
C1		1.5115	1.5114	2.5270	2.5301	3.8822	3.8837	5.0560	5.0481	6.3664	1.1100	1.1100	2.1518	2.1518	2.1513	2.1513	2.7589	2.7589	2.7644	2.7644	4.1755	4.1755	4.1681	4.1681	5.1692	5.1692	5.9947	5.2044	5.2044	7.2300	6.5814	6.5814
C2	1.5115		2.5270	1.5114	3.8822	2.5301	5.0560	3.8837	6.3664	5.0481	2.1518	2.1518	1.1100	1.1100	2.7589	2.7589	2.1513	2.1513	4.1755	4.1755	2.7644	2.7644	5.1692	5.1692	4.1681	4.1681	7.2300	6.5814	6.5814	5.9947	5.2044	5.2044
C3	1.5114	2.5270		3.8802	1.5114	5.0571	2.5289	6.3746	3.8752	7.5752	2.1520	2.1520	2.7599	2.7599	1.1101	1.1101	4.1705	4.1705	2.1523	2.1523	5.1798	5.1798	2.7558	2.7558	6.5487	6.5487	4.7047	4.1967	4.1967	8.5124	7.6924	7.6924
C4	2.5270	1.5114	3.8802		5.0571	1.5114	6.3746	2.5289	7.5752	3.8752	2.7599	2.7599	2.1520	2.1520	4.1705	4.1705	1.1101	1.1101	5.1798	5.1798	2.1523	2.1523	6.5487	6.5487	2.7558	2.7558	8.5124	7.6924	7.6924	4.7047	4.1967	4.1967
C5	2.5301	3.8822	1.5114	5.0571		6.3767	1.5120	7.5861	2.5180	8.8804	2.7642	2.7642	4.1725	4.1725	2.1512	2.1512	5.1769	5.1769	1.1102	1.1102	6.5599	6.5599	2.1471	2.1471	7.6598	7.6598	3.4866	2.7857	2.7857	9.7592	9.0459	9.0459
C6	3.8822	2.5301	5.0571	1.5114	6.3767		7.5861	1.5120	8.8804	2.5180	4.1725	4.1725	2.7642	2.7642	5.1769	5.1769	2.1512	2.1512	6.5599	6.5599	1.1102	1.1102	7.6598	7.6598	2.1471	2.1471	9.7592	9.0459	9.0459	3.4866	2.7857	2.7857
C7	3.8837	5.0560	2.5289	6.3746	1.5120	7.5861		8.8886	1.5111	10.1041	4.1763	4.1763	5.1752	5.1752	2.7611	2.7611	6.5557	6.5557	2.1518	2.1518	7.6686	7.6686	1.1084	1.1084	9.0126	9.0126	2.1824	2.1679	2.1679	11.0367	10.2010	10.2010
C8	5.0560	3.8837	6.3746	2.5289	7.5861	1.5120	8.8886		10.1041	1.5111	5.1752	5.1752	4.1763	4.1763	6.5557	6.5557	2.7611	2.7611	7.6686	7.6686	2.1518	2.1518	9.0126	9.0126	1.1084	1.1084	11.0367	10.2010	10.2010	2.1824	2.1679	2.1679
C9	5.0481	6.3664	3.8752	7.5752	2.5180	8.8804	1.5111	10.1041		11.3905	5.1685	5.1685	6.5482	6.5482	4.1687	4.1687	7.6545	7.6545	2.7472	2.7472	9.0144	9.0144	2.1583	2.1583	10.1570	10.1570	1.1032	1.1051	1.1051	12.2769	11.5286	11.5286
C10	6.3664	5.0481	7.5752	3.8752	8.8804	2.5180	10.1041	1.5111	11.3905		6.5482	6.5482	5.1685	5.1685	7.6545	7.6545	4.1687	4.1687	9.0144	9.0144	2.7472	2.7472	10.1570	10.1570	2.1583	2.1583	12.2769	11.5286	11.5286	1.1032	1.1051	1.1051
H11	1.1100	2.1518	2.1520	2.7599	2.7642	4.1725	4.1763	5.1752	5.1685	6.5482		1.7674	2.5133	3.0725	3.0723	2.5132	3.0825	2.5256	2.5332	3.0887	4.3720	4.7157	4.7108	4.3671	5.3480	5.0478	6.1639	5.0856	5.3857	7.3344	6.7061	6.9365
H12	1.1100	2.1518	2.1520	2.7599	2.7642	4.1725	4.1763	5.1752	5.1685	6.5482	1.7674		3.0725	2.5133	2.5132	3.0723	2.5256	3.0825	3.0887	2.5332	4.7157	4.3720	4.3671	4.7108	5.0478	5.3480	6.1639	5.3857	5.0856	7.3344	6.9365	6.7061
H13	2.1518	1.1100	2.7599	2.1520	4.1725	2.7642	5.1752	4.1763	6.5482	5.1685	2.5133	3.0725		1.7674	3.0825	2.5256	3.0723	2.5132	4.3720	4.7157	2.5332	3.0887	5.3480	5.0478	4.7108	4.3671	7.3344	6.7061	6.9365	6.1639	5.0856	5.3857
H14	2.1518	1.1100	2.7599	2.1520	4.1725	2.7642	5.1752	4.1763	6.5482	5.1685	3.0725	2.5133	1.7674		2.5256	3.0825	2.5132	3.0723	4.7157	4.3720	3.0887	2.5332	5.0478	5.3480	4.3671	4.7108	7.3344	6.9365	6.7061	6.1639	5.3857	5.0856
H15	2.1513	2.7589	1.1101	4.1705	2.1512	5.1769	2.7611	6.5557	4.1687	7.6545	3.0723	2.5132	3.0825	2.5256		1.7671	4.3672	4.7111	3.0726	2.5136	5.3585	5.0588	2.5222	3.0793	6.6759	6.9056	4.8652	4.7355	4.3912	8.6310	7.8149	7.6112
H16	2.1513	2.7589	1.1101	4.1705	2.1512	5.1769	2.7611	6.5557	4.1687	7.6545	2.5132	3.0723	2.5256	3.0825	1.7671		4.7111	4.3672	2.5136	3.0726	5.0588	5.3585	3.0793	2.5222	6.9056	6.6759	4.8652	4.3912	4.7355	8.6310	7.6112	7.8149
H17	2.7589	2.1513	4.1705	1.1101	5.1769	2.1512	6.5557	2.7611	7.6545	4.1687	3.0825	2.5256	3.0723	2.5132	4.3672	4.7111		1.7671	5.3585	5.0588	3.0726	2.5136	6.6759	6.9056	2.5222	3.0793	8.6310	7.8149	7.6112	4.8652	4.7355	4.3912
H18	2.7589	2.1513	4.1705	1.1101	5.1769	2.1512	6.5557	2.7611	7.6545	4.1687	2.5256	3.0825	2.5132	3.0723	4.7111	4.3672	1.7671		5.0588	5.3585	2.5136	3.0726	6.9056	6.6759	3.0793	2.5222	8.6310	7.6112	7.8149	4.8652	4.3912	4.7355
H19	2.7644	4.1755	2.1523	5.1798	1.1102	6.5599	2.1518	7.6686	2.7472	9.0144	2.5332	3.0887	4.3720	4.7157	3.0726	2.5136	5.3585	5.0588		1.7671	6.6893	6.9187	3.0684	2.5089	7.7841	7.5810	3.7664	2.5524	3.1076	9.8395	9.1398	9.3101
H20	2.7644	4.1755	2.1523	5.1798	1.1102	6.5599	2.1518	7.6686	2.7472	9.0144	3.0887	2.5332	4.7157	4.3720	2.5136	3.0726	5.0588	5.3585	1.7671		6.9187	6.6893	2.5089	3.0684	7.5810	7.7841	3.7664	3.1076	2.5524	9.8395	9.3101	9.1398
H21	4.1755	2.7644	5.1798	2.1523	6.5599	1.1102	7.6686	2.1518	9.0144	2.7472	4.3720	4.7157	2.5332	3.0887	5.3585	5.0588	3.0726	2.5136	6.6893	6.9187		1.7671	7.7841	7.5810	3.0684	2.5089	9.8395	9.1398	9.3101	3.7664	2.5524	3.1076
H22	4.1755	2.7644	5.1798	2.1523	6.5599	1.1102	7.6686	2.1518	9.0144	2.7472	4.7157	4.3720	3.0887	2.5332	5.0588	5.3585	2.5136	3.0726	6.9187	6.6893	1.7671		7.5810	7.7841	2.5089	3.0684	9.8395	9.3101	9.1398	3.7664	3.1076	2.5524
H23	4.1681	5.1692	2.7558	6.5487	2.1471	7.6598	1.1084	9.0126	2.1583	10.1570	4.7108	4.3671	5.3480	5.0478	2.5222	3.0793	6.6759	6.9056	3.0684	2.5089	7.7841	7.5810		1.7658	9.0987	9.2684	2.5153	3.0861	2.5266	11.1217	10.2872	10.1334
H24	4.1681	5.1692	2.7558	6.5487	2.1471	7.6598	1.1084	9.0126	2.1583	10.1570	4.3671	4.7108	5.0478	5.3480	3.0793	2.5222	6.9056	6.6759	2.5089	3.0684	7.5810	7.7841	1.7658		9.2684	9.0987	2.5153	2.5266	3.0861	11.1217	10.1334	10.2872
H25	5.1692	4.1681	6.5487	2.7558	7.6598	2.1471	9.0126	1.1084	10.1570	2.1583	5.3480	5.0478	4.7108	4.3671	6.6759	6.9056	2.5222	3.0793	7.7841	7.5810	3.0684	2.5089	9.0987	9.2684		1.7658	11.1217	10.2872	10.1334	2.5153	3.0861	2.5266
H26	5.1692	4.1681	6.5487	2.7558	7.6598	2.1471	9.0126	1.1084	10.1570	2.1583	5.0478	5.3480	4.3671	4.7108	6.9056	6.6759	3.0793	2.5222	7.5810	7.7841	2.5089	3.0684	9.2684	9.0987	1.7658		11.1217	10.1334	10.2872	2.5153	2.5266	3.0861
H27	5.9947	7.2300	4.7047	8.5124	3.4866	9.7592	2.1824	11.0367	1.1032	12.2769	6.1639	6.1639	7.3344	7.3344	4.8652	4.8652	8.6310	8.6310	3.7664	3.7664	9.8395	9.8395	2.5153	2.5153	11.1217	11.1217		1.7826	1.7826	13.1960	12.3753	12.3753
H28	5.2044	6.5814	4.1967	7.6924	2.7857	9.0459	2.1679	10.2010	1.1051	11.5286	5.0856	5.3857	6.7061	6.9365	4.7355	4.3912	7.8149	7.6112	2.5524	3.1076	9.1398	9.3101	3.0861	2.5266	10.2872	10.1334	1.7826		1.7782	12.3753	11.6342	11.7693
H29	5.2044	6.5814	4.1967	7.6924	2.7857	9.0459	2.1679	10.2010	1.1051	11.5286	5.3857	5.0856	6.9365	6.7061	4.3912	4.7355	7.6112	7.8149	3.1076	2.5524	9.3101	9.1398	2.5266	3.0861	10.1334	10.2872	1.7826	1.7782		12.3753	11.7693	11.6342
H30	7.2300	5.9947	8.5124	4.7047	9.7592	3.4866	11.0367	2.1824	12.2769	1.1032	7.3344	7.3344	6.1639	6.1639	8.6310	8.6310	4.8652	4.8652	9.8395	9.8395	3.7664	3.7664	11.1217	11.1217	2.5153	2.5153	13.1960	12.3753	12.3753		1.7826	1.7826
H31	6.5814	5.2044	7.6924	4.1967	9.0459	2.7857	10.2010	2.1679	11.5286	1.1051	6.7061	6.9365	5.0856	5.3857	7.8149	7.6112	4.7355	4.3912	9.1398	9.3101	2.5524	3.1076	10.2872	10.1334	3.0861	2.5266	12.3753	11.6342	11.7693	1.7826		1.7782
H32	6.5814	5.2044	7.6924	4.1967	9.0459	2.7857	10.2010	2.1679	11.5286	1.1051	6.9365	6.7061	5.3857	5.0856	7.6112	7.8149	4.3912	4.7355	9.3101	9.1398	3.1076	2.5524	10.1334	10.2872	2.5266	3.0861	12.3753	11.7693	11.6342	1.7826	1.7782

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.434		C1	C2	H13	109.386
C1	C2	H14	109.386		C1	C3	C5	113.654
C1	C3	H15	109.344		C1	C3	H16	109.344
C2	C1	C3	113.434		C2	C1	H11	109.386
C2	C1	H12	109.386		C2	C4	C6	113.654
C2	C4	H17	109.344		C2	C4	H18	109.344
C3	C1	H11	109.404		C3	C1	H12	109.404
C3	C5	C7	113.537		C3	C5	H19	109.420
C3	C5	H20	109.420		C4	C2	H13	109.404
C4	C2	H14	109.404		C4	C6	C8	113.537
C4	C6	H21	109.420		C4	C6	H22	109.420
C5	C3	H15	109.343		C5	C3	H16	109.343
C5	C7	C9	112.804		C5	C7	H23	109.073
C5	C7	H24	109.073		C6	C4	H17	109.343
C6	C4	H18	109.343		C6	C8	C10	112.804
C6	C8	H25	109.073		C6	C8	H26	109.073
C7	C5	H19	109.335		C7	C5	H20	109.335
C7	C9	H27	112.253		C7	C9	H28	110.971
C7	C9	H29	110.971		C8	C6	H21	109.335
C8	C6	H22	109.335		C8	C10	H30	112.253
C8	C10	H31	110.971		C8	C10	H32	110.971
C9	C7	H23	110.014		C9	C7	H24	110.014
C10	C8	H25	110.014		C10	C8	H26	110.014
H11	C1	H12	105.524		H13	C2	H14	105.524
H15	C3	H16	105.490		H17	C4	H18	105.490
H19	C5	H20	105.479		H21	C6	H22	105.479
H23	C7	H24	105.603		H25	C8	H26	105.603
H27	C9	H28	107.650		H27	C9	H29	107.650
H28	C9	H29	107.122		H30	C10	H31	107.650
H30	C10	H32	107.650		H31	C10	H32	107.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.307
2	C	-0.307
3	C	-0.307
4	C	-0.307
5	C	-0.298
6	C	-0.298
7	C	-0.304
8	C	-0.304
9	C	-0.533
10	C	-0.533
11	H	0.154
12	H	0.154
13	H	0.154
14	H	0.154
15	H	0.153
16	H	0.153
17	H	0.153
18	H	0.153
19	H	0.153
20	H	0.153
21	H	0.153
22	H	0.153
23	H	0.159
24	H	0.159
25	H	0.159
26	H	0.159
27	H	0.172
28	H	0.170
29	H	0.170
30	H	0.172
31	H	0.170
32	H	0.170

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -68.093 -0.024 0.000 y -0.024 -69.103 0.000 z 0.000 0.000 -66.678

Traceless   x y z x -0.202 -0.024 0.000 y -0.024 -1.718 0.000 z 0.000 0.000 1.920

Polar 3z2-r2 3.840 x2-y2 1.010 xy -0.024 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	16.539	-2.894	0.000
y	-2.894	19.507	0.000
z	0.000	0.000	14.312

<r²> (average value of r²) Ų

<r2>	1233.696
(<r2>)1/2	35.124