All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-69.684141
Energy at 298.15K	-69.707722
HF Energy	-69.684141
Nuclear repulsion energy	292.605196

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/CEP-121G

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	3062	2984	0.00
2	Ag	2976	2900	0.00
3	Ag	2971	2895	0.00
4	Ag	2961	2885	0.00
5	Ag	2959	2883	0.00
6	Ag	2954	2878	0.00
7	Ag	1536	1497	0.00
8	Ag	1525	1486	0.00
9	Ag	1515	1476	0.00
10	Ag	1511	1473	0.00
11	Ag	1508	1470	0.00
12	Ag	1428	1392	0.00
13	Ag	1394	1358	0.00
14	Ag	1391	1355	0.00
15	Ag	1355	1320	0.00
16	Ag	1288	1255	0.00
17	Ag	1148	1119	0.00
18	Ag	1079	1052	0.00
19	Ag	1072	1045	0.00
20	Ag	1028	1002	0.00
21	Ag	1010	984	0.00
22	Ag	886	864	0.00
23	Ag	494	481	0.00
24	Ag	353	344	0.00
25	Ag	217	211	0.00
26	Ag	132	128	0.00
27	Au	3061	2983	283.30
28	Au	3039	2962	229.32
29	Au	3017	2940	7.30
30	Au	2995	2919	0.01
31	Au	2983	2907	0.02
32	Au	1521	1483	16.33
33	Au	1333	1299	0.03
34	Au	1325	1292	0.70
35	Au	1292	1259	0.15
36	Au	1230	1198	0.01
37	Au	1052	1026	0.11
38	Au	934	910	0.62
39	Au	811	790	0.98
40	Au	745	726	1.78
41	Au	733	714	7.76
42	Au	235	229	0.00
43	Au	142	138	0.00
44	Au	118	115	0.00
45	Au	50	48	0.00
46	Au	28	27	0.00
47	Bg	3061	2983	0.00
48	Bg	3029	2951	0.00
49	Bg	3006	2929	0.00
50	Bg	2987	2911	0.00
51	Bg	2983	2907	0.00
52	Bg	1521	1483	0.00
53	Bg	1334	1300	0.00
54	Bg	1321	1288	0.00
55	Bg	1315	1282	0.00
56	Bg	1261	1229	0.00
57	Bg	1211	1180	0.00
58	Bg	999	973	0.00
59	Bg	869	847	0.00
60	Bg	768	748	0.00
61	Bg	736	717	0.00
62	Bg	235	229	0.00
63	Bg	150	146	0.00
64	Bg	99	96	0.00
65	Bg	71	69	0.00
66	Bu	3062	2984	144.62
67	Bu	2976	2900	60.37
68	Bu	2973	2898	417.36
69	Bu	2966	2890	7.73
70	Bu	2956	2881	3.23
71	Bu	2954	2879	1.08
72	Bu	1539	1500	17.99
73	Bu	1531	1492	3.53
74	Bu	1519	1481	2.24
75	Bu	1511	1473	0.49
76	Bu	1508	1470	0.02
77	Bu	1428	1392	8.37
78	Bu	1395	1360	1.30
79	Bu	1379	1344	1.84
80	Bu	1323	1289	0.97
81	Bu	1250	1218	0.14
82	Bu	1115	1086	9.89
83	Bu	1078	1050	0.21
84	Bu	1049	1022	0.55
85	Bu	977	952	0.01
86	Bu	898	876	4.48
87	Bu	466	454	0.04
88	Bu	391	381	0.17
89	Bu	236	230	0.02
90	Bu	54	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65941.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 64259.9 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/CEP-121G

A	B	C
0.27886	0.00820	0.00808

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.776	0.000
C2	-0.002	-0.776	0.000
C3	-1.422	1.396	0.000
C4	1.422	-1.396	0.000
C5	-1.422	2.949	0.000
C6	1.422	-2.949	0.000
C7	-2.847	3.567	0.000
C8	2.847	-3.567	0.000
C9	-2.837	5.117	0.000
C10	2.837	-5.117	0.000
H11	0.556	1.138	0.882
H12	0.556	1.138	-0.882
H13	-0.556	-1.138	0.882
H14	-0.556	-1.138	-0.882
H15	-1.975	1.033	-0.882
H16	-1.975	1.033	0.882
H17	1.975	-1.033	-0.882
H18	1.975	-1.033	0.882
H19	-0.869	3.313	0.882
H20	-0.869	3.313	-0.882
H21	0.869	-3.313	0.882
H22	0.869	-3.313	-0.882
H23	-3.399	3.203	-0.882
H24	-3.399	3.203	0.882
H25	3.399	-3.203	-0.882
H26	3.399	-3.203	0.882
H27	-3.858	5.524	0.000
H28	-2.319	5.509	0.888
H29	-2.319	5.509	-0.888
H30	3.858	-5.524	0.000
H31	2.319	-5.509	0.888
H32	2.319	-5.509	-0.888

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		1.5530	1.5530	2.5953	2.5975	3.9867	3.9875	5.1916	5.1871	6.5402	1.1030	1.1030	2.1811	2.1811	2.1808	2.1808	2.8192	2.8192	2.8237	2.8237	4.2727	4.2727	4.2701	4.2701	5.3058	5.3058	6.1188	5.3455	5.3455	7.3866	6.7575	6.7575
C2	1.5530		2.5953	1.5530	3.9867	2.5975	5.1916	3.9875	6.5402	5.1871	2.1811	2.1811	1.1030	1.1030	2.8192	2.8192	2.1808	2.1808	4.2727	4.2727	2.8237	2.8237	5.3058	5.3058	4.2701	4.2701	7.3866	6.7575	6.7575	6.1188	5.3455	5.3455
C3	1.5530	2.5953		3.9853	1.5527	5.1928	2.5963	6.5458	3.9812	7.7824	2.1813	2.1813	2.8198	2.8198	1.1031	1.1031	4.2688	4.2688	2.1816	2.1816	5.3109	5.3109	2.8198	2.8198	6.7208	6.7208	4.7931	4.3021	4.3021	8.7043	7.9035	7.9035
C4	2.5953	1.5530	3.9853		5.1928	1.5527	6.5458	2.5963	7.7824	3.9812	2.8198	2.8198	2.1813	2.1813	4.2688	4.2688	1.1031	1.1031	5.3109	5.3109	2.1816	2.1816	6.7208	6.7208	2.8198	2.8198	8.7043	7.9035	7.9035	4.7931	4.3021	4.3021
C5	2.5975	3.9867	1.5527	5.1928		6.5475	1.5529	7.7891	2.5895	9.1216	2.8231	2.8231	4.2700	4.2700	2.1805	2.1805	5.3084	5.3084	1.1032	1.1032	6.7262	6.7262	2.1797	2.1797	7.8653	7.8653	3.5449	2.8544	2.8544	9.9832	9.2908	9.2908
C6	3.9867	2.5975	5.1928	1.5527	6.5475		7.7891	1.5529	9.1216	2.5895	4.2700	4.2700	2.8231	2.8231	5.3084	5.3084	2.1805	2.1805	6.7262	6.7262	1.1032	1.1032	7.8653	7.8653	2.1797	2.1797	9.9832	9.2908	9.2908	3.5449	2.8544	2.8544
C7	3.9875	5.1916	2.5963	6.5458	1.5529	7.7891		9.1265	1.5508	10.3786	4.2726	4.2726	5.3066	5.3066	2.8203	2.8203	6.7224	6.7224	2.1803	2.1803	7.8687	7.8687	1.1022	1.1022	9.2526	9.2526	2.2032	2.1997	2.1997	11.2955	10.4805	10.4805
C8	5.1916	3.9875	6.5458	2.5963	7.7891	1.5529	9.1265		10.3786	1.5508	5.3066	5.3066	4.2726	4.2726	6.7224	6.7224	2.8203	2.8203	7.8687	7.8687	2.1803	2.1803	9.2526	9.2526	1.1022	1.1022	11.2955	10.4805	10.4805	2.2032	2.1997	2.1997
C9	5.1871	6.5402	3.9812	7.7824	2.5895	9.1216	1.5508	10.3786		11.7025	5.3036	5.3036	6.7167	6.7167	4.2661	4.2661	7.8596	7.8596	2.8120	2.8120	9.2515	9.2515	2.1811	2.1811	10.4353	10.4353	1.0989	1.0998	1.0998	12.5723	11.8447	11.8447
C10	6.5402	5.1871	7.7824	3.9812	9.1216	2.5895	10.3786	1.5508	11.7025		6.7167	6.7167	5.3036	5.3036	7.8596	7.8596	4.2661	4.2661	9.2515	9.2515	2.8120	2.8120	10.4353	10.4353	2.1811	2.1811	12.5723	11.8447	11.8447	1.0989	1.0998	1.0998
H11	1.1030	2.1811	2.1813	2.8198	2.8231	4.2700	4.2726	5.3066	5.3036	6.7167		1.7649	2.5340	3.0881	3.0880	2.5340	3.1377	2.5943	2.6004	3.1428	4.4626	4.7989	4.7979	4.4617	5.4809	5.1892	6.2849	5.2318	5.5232	7.4877	6.8771	7.1013
H12	1.1030	2.1811	2.1813	2.8198	2.8231	4.2700	4.2726	5.3066	5.3036	6.7167	1.7649		3.0881	2.5340	2.5340	3.0880	2.5943	3.1377	3.1428	2.6004	4.7989	4.4626	4.4617	4.7979	5.1892	5.4809	6.2849	5.5232	5.2318	7.4877	7.1013	6.8771
H13	2.1811	1.1030	2.8198	2.1813	4.2700	2.8231	5.3066	4.2726	6.7167	5.3036	2.5340	3.0881		1.7649	3.1377	2.5943	3.0880	2.5340	4.4626	4.7989	2.6004	3.1428	5.4809	5.1892	4.7979	4.4617	7.4877	6.8771	7.1013	6.2849	5.2318	5.5232
H14	2.1811	1.1030	2.8198	2.1813	4.2700	2.8231	5.3066	4.2726	6.7167	5.3036	3.0881	2.5340	1.7649		2.5943	3.1377	2.5340	3.0880	4.7989	4.4626	3.1428	2.6004	5.1892	5.4809	4.4617	4.7979	7.4877	7.1013	6.8771	6.2849	5.5232	5.2318
H15	2.1808	2.8192	1.1031	4.2688	2.1805	5.3084	2.8203	6.7224	4.2661	7.8596	3.0880	2.5340	3.1377	2.5943		1.7648	4.4589	4.7955	3.0882	2.5342	5.4863	5.1947	2.5949	3.1378	6.8434	7.0671	4.9484	4.8251	4.4887	8.8209	8.0238	7.8261
H16	2.1808	2.8192	1.1031	4.2688	2.1805	5.3084	2.8203	6.7224	4.2661	7.8596	2.5340	3.0880	2.5943	3.1377	1.7648		4.7955	4.4589	2.5342	3.0882	5.1947	5.4863	3.1378	2.5949	7.0671	6.8434	4.9484	4.4887	4.8251	8.8209	7.8261	8.0238
H17	2.8192	2.1808	4.2688	1.1031	5.3084	2.1805	6.7224	2.8203	7.8596	4.2661	3.1377	2.5943	3.0880	2.5340	4.4589	4.7955		1.7648	5.4863	5.1947	3.0882	2.5342	6.8434	7.0671	2.5949	3.1378	8.8209	8.0238	7.8261	4.9484	4.8251	4.4887
H18	2.8192	2.1808	4.2688	1.1031	5.3084	2.1805	6.7224	2.8203	7.8596	4.2661	2.5943	3.1377	2.5340	3.0880	4.7955	4.4589	1.7648		5.1947	5.4863	2.5342	3.0882	7.0671	6.8434	3.1378	2.5949	8.8209	7.8261	8.0238	4.9484	4.4887	4.8251
H19	2.8237	4.2727	2.1816	5.3109	1.1032	6.7262	2.1803	7.8687	2.8120	9.2515	2.6004	3.1428	4.4626	4.7989	3.0882	2.5342	5.4863	5.1947		1.7650	6.8507	7.0744	3.0863	2.5323	7.9869	7.7896	3.8211	2.6315	3.1714	10.0608	9.3807	9.5463
H20	2.8237	4.2727	2.1816	5.3109	1.1032	6.7262	2.1803	7.8687	2.8120	9.2515	3.1428	2.6004	4.7989	4.4626	2.5342	3.0882	5.1947	5.4863	1.7650		7.0744	6.8507	2.5323	3.0863	7.7896	7.9869	3.8211	3.1714	2.6315	10.0608	9.5463	9.3807
H21	4.2727	2.8237	5.3109	2.1816	6.7262	1.1032	7.8687	2.1803	9.2515	2.8120	4.4626	4.7989	2.6004	3.1428	5.4863	5.1947	3.0882	2.5342	6.8507	7.0744		1.7650	7.9869	7.7896	3.0863	2.5323	10.0608	9.3807	9.5463	3.8211	2.6315	3.1714
H22	4.2727	2.8237	5.3109	2.1816	6.7262	1.1032	7.8687	2.1803	9.2515	2.8120	4.7989	4.4626	3.1428	2.6004	5.1947	5.4863	2.5342	3.0882	7.0744	6.8507	1.7650		7.7896	7.9869	2.5323	3.0863	10.0608	9.5463	9.3807	3.8211	3.1714	2.6315
H23	4.2701	5.3058	2.8198	6.7208	2.1797	7.8653	1.1022	9.2526	2.1811	10.4353	4.7979	4.4617	5.4809	5.1892	2.5949	3.1378	6.8434	7.0671	3.0863	2.5323	7.9869	7.7896		1.7636	9.3406	9.5057	2.5248	3.1006	2.5461	11.3842	10.5702	10.4210
H24	4.2701	5.3058	2.8198	6.7208	2.1797	7.8653	1.1022	9.2526	2.1811	10.4353	4.4617	4.7979	5.1892	5.4809	3.1378	2.5949	7.0671	6.8434	2.5323	3.0863	7.7896	7.9869	1.7636		9.5057	9.3406	2.5248	2.5461	3.1006	11.3842	10.4210	10.5702
H25	5.3058	4.2701	6.7208	2.8198	7.8653	2.1797	9.2526	1.1022	10.4353	2.1811	5.4809	5.1892	4.7979	4.4617	6.8434	7.0671	2.5949	3.1378	7.9869	7.7896	3.0863	2.5323	9.3406	9.5057		1.7636	11.3842	10.5702	10.4210	2.5248	3.1006	2.5461
H26	5.3058	4.2701	6.7208	2.8198	7.8653	2.1797	9.2526	1.1022	10.4353	2.1811	5.1892	5.4809	4.4617	4.7979	7.0671	6.8434	3.1378	2.5949	7.7896	7.9869	2.5323	3.0863	9.5057	9.3406	1.7636		11.3842	10.4210	10.5702	2.5248	2.5461	3.1006
H27	6.1188	7.3866	4.7931	8.7043	3.5449	9.9832	2.2032	11.2955	1.0989	12.5723	6.2849	6.2849	7.4877	7.4877	4.9484	4.9484	8.8209	8.8209	3.8211	3.8211	10.0608	10.0608	2.5248	2.5248	11.3842	11.3842		1.7765	1.7765	13.4756	12.6757	12.6757
H28	5.3455	6.7575	4.3021	7.9035	2.8544	9.2908	2.1997	10.4805	1.0998	11.8447	5.2318	5.5232	6.8771	7.1013	4.8251	4.4887	8.0238	7.8261	2.6315	3.1714	9.3807	9.5463	3.1006	2.5461	10.5702	10.4210	1.7765		1.7753	12.6757	11.9546	12.0857
H29	5.3455	6.7575	4.3021	7.9035	2.8544	9.2908	2.1997	10.4805	1.0998	11.8447	5.5232	5.2318	7.1013	6.8771	4.4887	4.8251	7.8261	8.0238	3.1714	2.6315	9.5463	9.3807	2.5461	3.1006	10.4210	10.5702	1.7765	1.7753		12.6757	12.0857	11.9546
H30	7.3866	6.1188	8.7043	4.7931	9.9832	3.5449	11.2955	2.2032	12.5723	1.0989	7.4877	7.4877	6.2849	6.2849	8.8209	8.8209	4.9484	4.9484	10.0608	10.0608	3.8211	3.8211	11.3842	11.3842	2.5248	2.5248	13.4756	12.6757	12.6757		1.7765	1.7765
H31	6.7575	5.3455	7.9035	4.3021	9.2908	2.8544	10.4805	2.1997	11.8447	1.0998	6.8771	7.1013	5.2318	5.5232	8.0238	7.8261	4.8251	4.4887	9.3807	9.5463	2.6315	3.1714	10.5702	10.4210	3.1006	2.5461	12.6757	11.9546	12.0857	1.7765		1.7753
H32	6.7575	5.3455	7.9035	4.3021	9.2908	2.8544	10.4805	2.1997	11.8447	1.0998	7.1013	6.8771	5.5232	5.2318	7.8261	8.0238	4.4887	4.8251	9.5463	9.3807	3.1714	2.6315	10.4210	10.5702	2.5461	3.1006	12.6757	12.0857	11.9546	1.7765	1.7753

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.356		C1	C2	H13	109.237
C1	C2	H14	109.237		C1	C3	C5	113.520
C1	C3	H15	109.211		C1	C3	H16	109.211
C2	C1	C3	113.356		C2	C1	H11	109.237
C2	C1	H12	109.237		C2	C4	C6	113.520
C2	C4	H17	109.211		C2	C4	H18	109.211
C3	C1	H11	109.251		C3	C1	H12	109.251
C3	C5	C7	113.437		C3	C5	H19	109.286
C3	C5	H20	109.286		C4	C2	H13	109.251
C4	C2	H14	109.251		C4	C6	C8	113.437
C4	C6	H21	109.286		C4	C6	H22	109.286
C5	C3	H15	109.201		C5	C3	H16	109.201
C5	C7	C9	113.094		C5	C7	H23	109.184
C5	C7	H24	109.184		C6	C4	H17	109.201
C6	C4	H18	109.201		C6	C8	C10	113.094
C6	C8	H25	109.184		C6	C8	H26	109.184
C7	C5	H19	109.167		C7	C5	H20	109.167
C7	C9	H27	111.368		C7	C9	H28	111.035
C7	C9	H29	111.035		C8	C6	H21	109.167
C8	C6	H22	109.167		C8	C10	H30	111.368
C8	C10	H31	111.035		C8	C10	H32	111.035
C9	C7	H23	109.440		C9	C7	H24	109.440
C10	C8	H25	109.440		C10	C8	H26	109.440
H11	C1	H12	106.264		H13	C2	H14	106.264
H15	C3	H16	106.241		H17	C4	H18	106.241
H19	C5	H20	106.247		H21	C6	H22	106.247
H23	C7	H24	106.270		H25	C8	H26	106.270
H27	C9	H28	107.804		H27	C9	H29	107.804
H28	C9	H29	107.628		H30	C10	H31	107.804
H30	C10	H32	107.804		H31	C10	H32	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.231
2	C	-0.231
3	C	-0.226
4	C	-0.226
5	C	-0.230
6	C	-0.230
7	C	-0.191
8	C	-0.191
9	C	-0.472
10	C	-0.472
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.114
16	H	0.114
17	H	0.114
18	H	0.114
19	H	0.114
20	H	0.114
21	H	0.114
22	H	0.114
23	H	0.122
24	H	0.122
25	H	0.122
26	H	0.122
27	H	0.144
28	H	0.139
29	H	0.139
30	H	0.144
31	H	0.139
32	H	0.139

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 -69.977 0.025 0.000 y 0.025 -71.366 0.000 z 0.000 0.000 -67.903

Traceless   x y z x -0.343 0.025 0.000 y 0.025 -2.426 0.000 z 0.000 0.000 2.768

Polar 3z2-r2 5.537 x2-y2 1.389 xy 0.025 xz 0.000 yz 0.000

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

	x	y	z
x	17.761	-2.821	0.000
y	-2.821	20.708	0.000
z	0.000	0.000	15.432

<r²> (average value of r²) Ų

<r2>	1016.172
(<r2>)1/2	31.877