All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-394.371014
Energy at 298.15K	-394.394683
HF Energy	-394.371014
Nuclear repulsion energy	516.070073

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/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	3110	2988	0.00
2	Ag	3037	2917	0.00
3	Ag	3024	2906	0.00
4	Ag	3014	2896	0.00
5	Ag	3010	2892	0.00
6	Ag	3006	2889	0.00
7	Ag	1527	1467	0.00
8	Ag	1516	1457	0.00
9	Ag	1504	1445	0.00
10	Ag	1501	1442	0.00
11	Ag	1497	1438	0.00
12	Ag	1428	1372	0.00
13	Ag	1415	1360	0.00
14	Ag	1411	1356	0.00
15	Ag	1361	1308	0.00
16	Ag	1282	1232	0.00
17	Ag	1157	1111	0.00
18	Ag	1070	1028	0.00
19	Ag	1069	1027	0.00
20	Ag	1038	997	0.00
21	Ag	1017	977	0.00
22	Ag	896	861	0.00
23	Ag	503	483	0.00
24	Ag	359	345	0.00
25	Ag	222	213	0.00
26	Ag	132	127	0.00
27	Au	3105	2983	130.88
28	Au	3075	2954	206.10
29	Au	3060	2940	5.36
30	Au	3042	2922	0.02
31	Au	3031	2912	0.07
32	Au	1514	1455	10.73
33	Au	1344	1291	0.07
34	Au	1337	1284	0.67
35	Au	1300	1249	0.08
36	Au	1231	1183	0.03
37	Au	1052	1010	0.13
38	Au	932	895	0.56
39	Au	807	775	0.83
40	Au	742	713	1.56
41	Au	735	706	6.48
42	Au	250	240	0.00
43	Au	155	149	0.00
44	Au	132	127	0.00
45	Au	54	52	0.00
46	Au	32	31	0.00
47	Bg	3105	2983	0.00
48	Bg	3068	2948	0.00
49	Bg	3051	2931	0.00
50	Bg	3035	2916	0.00
51	Bg	3030	2911	0.00
52	Bg	1514	1455	0.00
53	Bg	1345	1292	0.00
54	Bg	1330	1278	0.00
55	Bg	1326	1274	0.00
56	Bg	1266	1216	0.00
57	Bg	1211	1164	0.00
58	Bg	997	958	0.00
59	Bg	865	832	0.00
60	Bg	764	734	0.00
61	Bg	735	707	0.00
62	Bg	249	239	0.00
63	Bg	167	161	0.00
64	Bg	107	103	0.00
65	Bg	80	77	0.00
66	Bu	3109	2988	85.85
67	Bu	3036	2917	88.11
68	Bu	3026	2908	223.54
69	Bu	3020	2901	8.54
70	Bu	3009	2891	3.27
71	Bu	3007	2889	0.04
72	Bu	1529	1469	5.23
73	Bu	1522	1462	1.26
74	Bu	1510	1451	0.74
75	Bu	1500	1441	0.58
76	Bu	1497	1438	0.01
77	Bu	1428	1372	1.74
78	Bu	1417	1361	1.23
79	Bu	1392	1337	2.18
80	Bu	1323	1271	2.84
81	Bu	1240	1191	5.95
82	Bu	1118	1074	4.37
83	Bu	1071	1029	0.20
84	Bu	1050	1009	0.28
85	Bu	990	951	0.03
86	Bu	907	871	3.25
87	Bu	475	456	0.04
88	Bu	399	384	0.13
89	Bu	240	231	0.02
90	Bu	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66569.9 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 63960.4 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/6-31G**

A	B	C
0.28372	0.00838	0.00827

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	0.000
C2	-0.000	-0.767	0.000
C3	-1.405	1.381	0.000
C4	1.405	-1.381	0.000
C5	-1.405	2.915	0.000
C6	1.405	-2.915	0.000
C7	-2.810	3.530	0.000
C8	2.810	-3.530	0.000
C9	-2.800	5.062	0.000
C10	2.800	-5.062	0.000
H11	0.554	1.129	0.878
H12	0.554	1.129	-0.878
H13	-0.554	-1.129	0.878
H14	-0.554	-1.129	-0.878
H15	-1.959	1.019	-0.878
H16	-1.959	1.019	0.878
H17	1.959	-1.019	-0.878
H18	1.959	-1.019	0.878
H19	-0.851	3.278	0.878
H20	-0.851	3.278	-0.878
H21	0.851	-3.278	0.878
H22	0.851	-3.278	-0.878
H23	-3.363	3.168	-0.877
H24	-3.363	3.168	0.877
H25	3.363	-3.168	-0.877
H26	3.363	-3.168	0.877
H27	-3.817	5.470	0.000
H28	-2.285	5.455	0.884
H29	-2.285	5.455	-0.884
H30	3.817	-5.470	0.000
H31	2.285	-5.455	0.884
H32	2.285	-5.455	-0.884

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		1.5336	1.5337	2.5669	2.5669	3.9408	3.9411	5.1342	5.1274	6.4665	1.0994	1.0994	2.1616	2.1616	2.1617	2.1617	2.7925	2.7925	2.7934	2.7934	4.2260	4.2260	4.2242	4.2242	5.2497	5.2497	6.0567	5.2895	5.2895	7.3116	6.6866	6.6866
C2	1.5336		2.5669	1.5337	3.9408	2.5669	5.1342	3.9411	6.4665	5.1274	2.1616	2.1616	1.0994	1.0994	2.7925	2.7925	2.1617	2.1617	4.2260	4.2260	2.7934	2.7934	5.2497	5.2497	4.2242	4.2242	7.3116	6.6866	6.6866	6.0567	5.2895	5.2895
C3	1.5337	2.5669		3.9409	1.5335	5.1338	2.5672	6.4723	3.9361	7.6944	2.1616	2.1616	2.7925	2.7925	1.0994	1.0994	4.2251	4.2251	2.1623	2.1623	5.2513	5.2513	2.7917	2.7917	6.6482	6.6482	4.7465	4.2600	4.2600	8.6142	7.8186	7.8186
C4	2.5669	1.5337	3.9409		5.1338	1.5335	6.4723	2.5672	7.6944	3.9361	2.7925	2.7925	2.1616	2.1616	4.2251	4.2251	1.0994	1.0994	5.2513	5.2513	2.1623	2.1623	6.6482	6.6482	2.7917	2.7917	8.6142	7.8186	7.8186	4.7465	4.2600	4.2600
C5	2.5669	3.9408	1.5335	5.1338		6.4719	1.5337	7.7011	2.5605	9.0176	2.7925	2.7925	4.2249	4.2249	2.1615	2.1615	5.2503	5.2503	1.0995	1.0995	6.6498	6.6498	2.1603	2.1603	7.7784	7.7784	3.5131	2.8294	2.8294	9.8777	9.1897	9.1897
C6	3.9408	2.5669	5.1338	1.5335	6.4719		7.7011	1.5337	9.0176	2.5605	4.2249	4.2249	2.7925	2.7925	5.2503	5.2503	2.1615	2.1615	6.6498	6.6498	1.0995	1.0995	7.7784	7.7784	2.1603	2.1603	9.8777	9.1897	9.1897	3.5131	2.8294	2.8294
C7	3.9411	5.1342	2.5672	6.4723	1.5337	7.7011		9.0240	1.5317	10.2616	4.2252	4.2252	5.2506	5.2506	2.7928	2.7928	6.6492	6.6492	2.1610	2.1610	7.7803	7.7803	1.0985	1.0985	9.1508	9.1508	2.1851	2.1819	2.1819	11.1763	10.3667	10.3667
C8	5.1342	3.9411	6.4723	2.5672	7.7011	1.5337	9.0240		10.2616	1.5317	5.2506	5.2506	4.2252	4.2252	6.6492	6.6492	2.7928	2.7928	7.7803	7.7803	2.1610	2.1610	9.1508	9.1508	1.0985	1.0985	11.1763	10.3667	10.3667	2.1851	2.1819	2.1819
C9	5.1274	6.4665	3.9361	7.6944	2.5605	9.0176	1.5317	10.2616		11.5698	5.2431	5.2431	6.6443	6.6443	4.2217	4.2217	7.7719	7.7719	2.7839	2.7839	9.1469	9.1469	2.1619	2.1619	10.3191	10.3191	1.0949	1.0960	1.0960	12.4378	11.7151	11.7151
C10	6.4665	5.1274	7.6944	3.9361	9.0176	2.5605	10.2616	1.5317	11.5698		6.6443	6.6443	5.2431	5.2431	7.7719	7.7719	4.2217	4.2217	9.1469	9.1469	2.7839	2.7839	10.3191	10.3191	2.1619	2.1619	12.4378	11.7151	11.7151	1.0949	1.0960	1.0960
H11	1.0994	2.1616	2.1616	2.7925	2.7925	4.2249	4.2252	5.2506	5.2431	6.6443		1.7551	2.5160	3.0677	3.0677	2.5160	3.1096	2.5670	2.5680	3.1105	4.4178	4.7536	4.7518	4.4159	5.4251	5.1335	6.2220	5.1740	5.4656	7.4134	6.8078	7.0319
H12	1.0994	2.1616	2.1616	2.7925	2.7925	4.2249	4.2252	5.2506	5.2431	6.6443	1.7551		3.0677	2.5160	2.5160	3.0677	2.5670	3.1096	3.1105	2.5680	4.7536	4.4178	4.4159	4.7518	5.1335	5.4251	6.2220	5.4656	5.1740	7.4134	7.0319	6.8078
H13	2.1616	1.0994	2.7925	2.1616	4.2249	2.7925	5.2506	4.2252	6.6443	5.2431	2.5160	3.0677		1.7551	3.1096	2.5670	3.0677	2.5160	4.4178	4.7536	2.5680	3.1105	5.4251	5.1335	4.7518	4.4159	7.4134	6.8078	7.0319	6.2220	5.1740	5.4656
H14	2.1616	1.0994	2.7925	2.1616	4.2249	2.7925	5.2506	4.2252	6.6443	5.2431	3.0677	2.5160	1.7551		2.5670	3.1096	2.5160	3.0677	4.7536	4.4178	3.1105	2.5680	5.1335	5.4251	4.4159	4.7518	7.4134	7.0319	6.8078	6.2220	5.4656	5.1740
H15	2.1617	2.7925	1.0994	4.2251	2.1615	5.2503	2.7928	6.6492	4.2217	7.7719	3.0677	2.5160	3.1096	2.5670		1.7552	4.4169	4.7529	3.0682	2.5165	5.4266	5.1349	2.5665	3.1090	6.7717	6.9953	4.9018	4.7838	4.4478	8.7312	7.9388	7.7410
H16	2.1617	2.7925	1.0994	4.2251	2.1615	5.2503	2.7928	6.6492	4.2217	7.7719	2.5160	3.0677	2.5670	3.1096	1.7552		4.7529	4.4169	2.5165	3.0682	5.1349	5.4266	3.1090	2.5665	6.9953	6.7717	4.9018	4.4478	4.7838	8.7312	7.7410	7.9388
H17	2.7925	2.1617	4.2251	1.0994	5.2503	2.1615	6.6492	2.7928	7.7719	4.2217	3.1096	2.5670	3.0677	2.5160	4.4169	4.7529		1.7552	5.4266	5.1349	3.0682	2.5165	6.7717	6.9953	2.5665	3.1090	8.7312	7.9388	7.7410	4.9018	4.7838	4.4478
H18	2.7925	2.1617	4.2251	1.0994	5.2503	2.1615	6.6492	2.7928	7.7719	4.2217	2.5670	3.1096	2.5160	3.0677	4.7529	4.4169	1.7552		5.1349	5.4266	2.5165	3.0682	6.9953	6.7717	3.1090	2.5665	8.7312	7.7410	7.9388	4.9018	4.4478	4.7838
H19	2.7934	4.2260	2.1623	5.2513	1.0995	6.6498	2.1610	7.7803	2.7839	9.1469	2.5680	3.1105	4.4178	4.7536	3.0682	2.5165	5.4266	5.1349		1.7552	6.7743	6.9980	3.0660	2.5143	7.8988	7.7015	3.7901	2.6061	3.1454	9.9543	9.2793	9.4450
H20	2.7934	4.2260	2.1623	5.2513	1.0995	6.6498	2.1610	7.7803	2.7839	9.1469	3.1105	2.5680	4.7536	4.4178	2.5165	3.0682	5.1349	5.4266	1.7552		6.9980	6.7743	2.5143	3.0660	7.7015	7.8988	3.7901	3.1454	2.6061	9.9543	9.4450	9.2793
H21	4.2260	2.7934	5.2513	2.1623	6.6498	1.0995	7.7803	2.1610	9.1469	2.7839	4.4178	4.7536	2.5680	3.1105	5.4266	5.1349	3.0682	2.5165	6.7743	6.9980		1.7552	7.8988	7.7015	3.0660	2.5143	9.9543	9.2793	9.4450	3.7901	2.6061	3.1454
H22	4.2260	2.7934	5.2513	2.1623	6.6498	1.0995	7.7803	2.1610	9.1469	2.7839	4.7536	4.4178	3.1105	2.5680	5.1349	5.4266	2.5165	3.0682	6.9980	6.7743	1.7552		7.7015	7.8988	2.5143	3.0660	9.9543	9.4450	9.2793	3.7901	3.1454	2.6061
H23	4.2242	5.2497	2.7917	6.6482	2.1603	7.7784	1.0985	9.1508	2.1619	10.3191	4.7518	4.4159	5.4251	5.1335	2.5665	3.1090	6.7717	6.9953	3.0660	2.5143	7.8988	7.7015		1.7542	9.2400	9.4050	2.5048	3.0813	2.5287	11.2659	10.4569	10.3076
H24	4.2242	5.2497	2.7917	6.6482	2.1603	7.7784	1.0985	9.1508	2.1619	10.3191	4.4159	4.7518	5.1335	5.4251	3.1090	2.5665	6.9953	6.7717	2.5143	3.0660	7.7015	7.8988	1.7542		9.4050	9.2400	2.5048	2.5287	3.0813	11.2659	10.3076	10.4569
H25	5.2497	4.2242	6.6482	2.7917	7.7784	2.1603	9.1508	1.0985	10.3191	2.1619	5.4251	5.1335	4.7518	4.4159	6.7717	6.9953	2.5665	3.1090	7.8988	7.7015	3.0660	2.5143	9.2400	9.4050		1.7542	11.2659	10.4569	10.3076	2.5048	3.0813	2.5287
H26	5.2497	4.2242	6.6482	2.7917	7.7784	2.1603	9.1508	1.0985	10.3191	2.1619	5.1335	5.4251	4.4159	4.7518	6.9953	6.7717	3.1090	2.5665	7.7015	7.8988	2.5143	3.0660	9.4050	9.2400	1.7542		11.2659	10.3076	10.4569	2.5048	2.5287	3.0813
H27	6.0567	7.3116	4.7465	8.6142	3.5131	9.8777	2.1851	11.1763	1.0949	12.4378	6.2220	6.2220	7.4134	7.4134	4.9018	4.9018	8.7312	8.7312	3.7901	3.7901	9.9543	9.9543	2.5048	2.5048	11.2659	11.2659		1.7685	1.7685	13.3392	12.5440	12.5440
H28	5.2895	6.6866	4.2600	7.8186	2.8294	9.1897	2.1819	10.3667	1.0960	11.7151	5.1740	5.4656	6.8078	7.0319	4.7838	4.4478	7.9388	7.7410	2.6061	3.1454	9.2793	9.4450	3.0813	2.5287	10.4569	10.3076	1.7685		1.7672	12.5440	11.8281	11.9594
H29	5.2895	6.6866	4.2600	7.8186	2.8294	9.1897	2.1819	10.3667	1.0960	11.7151	5.4656	5.1740	7.0319	6.8078	4.4478	4.7838	7.7410	7.9388	3.1454	2.6061	9.4450	9.2793	2.5287	3.0813	10.3076	10.4569	1.7685	1.7672		12.5440	11.9594	11.8281
H30	7.3116	6.0567	8.6142	4.7465	9.8777	3.5131	11.1763	2.1851	12.4378	1.0949	7.4134	7.4134	6.2220	6.2220	8.7312	8.7312	4.9018	4.9018	9.9543	9.9543	3.7901	3.7901	11.2659	11.2659	2.5048	2.5048	13.3392	12.5440	12.5440		1.7685	1.7685
H31	6.6866	5.2895	7.8186	4.2600	9.1897	2.8294	10.3667	2.1819	11.7151	1.0960	6.8078	7.0319	5.1740	5.4656	7.9388	7.7410	4.7838	4.4478	9.2793	9.4450	2.6061	3.1454	10.4569	10.3076	3.0813	2.5287	12.5440	11.8281	11.9594	1.7685		1.7672
H32	6.6866	5.2895	7.8186	4.2600	9.1897	2.8294	10.3667	2.1819	11.7151	1.0960	7.0319	6.8078	5.4656	5.1740	7.7410	7.9388	4.4478	4.7838	9.4450	9.2793	3.1454	2.6061	10.3076	10.4569	2.5287	3.0813	12.5440	11.9594	11.8281	1.7685	1.7672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.625		C1	C2	H13	109.253
C1	C2	H14	109.253		C1	C3	C5	113.628
C1	C3	H15	109.253		C1	C3	H16	109.253
C2	C1	C3	113.625		C2	C1	H11	109.253
C2	C1	H12	109.253		C2	C4	C6	113.628
C2	C4	H17	109.253		C2	C4	H18	109.253
C3	C1	H11	109.251		C3	C1	H12	109.251
C3	C5	C7	113.651		C3	C5	H19	109.303
C3	C5	H20	109.303		C4	C2	H13	109.251
C4	C2	H14	109.251		C4	C6	C8	113.651
C4	C6	H21	109.303		C4	C6	H22	109.303
C5	C3	H15	109.250		C5	C3	H16	109.250
C5	C7	C9	113.299		C5	C7	H23	109.199
C5	C7	H24	109.199		C6	C4	H17	109.250
C6	C4	H18	109.250		C6	C8	C10	113.299
C6	C8	H25	109.199		C6	C8	H26	109.199
C7	C5	H19	109.193		C7	C5	H20	109.193
C7	C9	H27	111.513		C7	C9	H28	111.191
C7	C9	H29	111.191		C8	C6	H21	109.193
C8	C6	H22	109.193		C8	C10	H30	111.513
C8	C10	H31	111.191		C8	C10	H32	111.191
C9	C7	H23	109.460		C9	C7	H24	109.460
C10	C8	H25	109.460		C10	C8	H26	109.460
H11	C1	H12	105.919		H13	C2	H14	105.919
H15	C3	H16	105.921		H17	C4	H18	105.921
H19	C5	H20	105.907		H21	C6	H22	105.907
H23	C7	H24	105.961		H25	C8	H26	105.961
H27	C9	H28	107.649		H27	C9	H29	107.649
H28	C9	H29	107.454		H30	C10	H31	107.649
H30	C10	H32	107.649		H31	C10	H32	107.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.174
2	C	-0.174
3	C	-0.174
4	C	-0.174
5	C	-0.165
6	C	-0.165
7	C	-0.174
8	C	-0.174
9	C	-0.317
10	C	-0.317
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.087
17	H	0.087
18	H	0.087
19	H	0.087
20	H	0.087
21	H	0.087
22	H	0.087
23	H	0.091
24	H	0.091
25	H	0.091
26	H	0.091
27	H	0.099
28	H	0.101
29	H	0.101
30	H	0.099
31	H	0.101
32	H	0.101

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 -68.385 0.170 0.000 y 0.170 -69.556 0.000 z 0.000 0.000 -66.938

Traceless   x y z x -0.138 0.170 0.000 y 0.170 -1.894 0.000 z 0.000 0.000 2.032

Polar 3z2-r2 4.065 x2-y2 1.171 xy 0.170 xz 0.000 yz 0.000

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

	x	y	z
x	16.247	-2.942	0.000
y	-2.942	19.248	0.000
z	0.000	0.000	14.044

<r²> (average value of r²) Ų

<r2>	1269.261
(<r2>)1/2	35.627