All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-390.266745
Energy at 298.15K	-390.290699
HF Energy	-389.344501
Nuclear repulsion energy	513.328204

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3152	2998	0.00
2	Ag	3079	2929	0.00
3	Ag	3078	2928	0.00
4	Ag	3067	2918	0.00
5	Ag	3060	2911	0.00
6	Ag	3059	2910	0.00
7	Ag	1607	1529	0.00
8	Ag	1598	1520	0.00
9	Ag	1588	1510	0.00
10	Ag	1583	1506	0.00
11	Ag	1579	1502	0.00
12	Ag	1492	1419	0.00
13	Ag	1435	1365	0.00
14	Ag	1425	1355	0.00
15	Ag	1409	1340	0.00
16	Ag	1340	1275	0.00
17	Ag	1177	1119	0.00
18	Ag	1064	1012	0.00
19	Ag	1059	1008	0.00
20	Ag	1040	989	0.00
21	Ag	995	946	0.00
22	Ag	895	851	0.00
23	Ag	514	489	0.00
24	Ag	370	352	0.00
25	Ag	223	212	0.00
26	Ag	136	129	0.00
27	Au	3155	3002	117.99
28	Au	3135	2983	114.78
29	Au	3121	2969	1.42
30	Au	3103	2952	0.13
31	Au	3091	2941	0.06
32	Au	1603	1525	13.18
33	Au	1403	1334	0.19
34	Au	1395	1327	0.58
35	Au	1363	1296	0.08
36	Au	1292	1229	0.08
37	Au	1116	1061	0.22
38	Au	986	938	0.79
39	Au	847	806	1.03
40	Au	767	729	1.91
41	Au	747	710	9.19
42	Au	257	245	0.00
43	Au	163	155	0.00
44	Au	135	129	0.00
45	Au	57	54	0.00
46	Au	32	30	0.00
47	Bg	3155	3002	0.00
48	Bg	3129	2976	0.00
49	Bg	3112	2961	0.00
50	Bg	3096	2945	0.00
51	Bg	3089	2939	0.00
52	Bg	1603	1525	0.00
53	Bg	1404	1335	0.00
54	Bg	1389	1321	0.00
55	Bg	1385	1318	0.00
56	Bg	1328	1264	0.00
57	Bg	1267	1205	0.00
58	Bg	1057	1005	0.00
59	Bg	913	868	0.00
60	Bg	797	758	0.00
61	Bg	753	716	0.00
62	Bg	257	244	0.00
63	Bg	173	165	0.00
64	Bg	114	109	0.00
65	Bg	81	77	0.00
66	Bu	3152	2998	64.30
67	Bu	3079	2929	117.70
68	Bu	3078	2928	41.69
69	Bu	3072	2923	45.76
70	Bu	3062	2913	2.44
71	Bu	3058	2909	0.12
72	Bu	1608	1529	11.66
73	Bu	1602	1524	2.70
74	Bu	1593	1515	0.60
75	Bu	1583	1506	0.11
76	Bu	1579	1502	0.00
77	Bu	1492	1419	6.19
78	Bu	1432	1362	1.27
79	Bu	1428	1359	1.09
80	Bu	1378	1311	0.33
81	Bu	1297	1234	0.65
82	Bu	1149	1093	17.40
83	Bu	1062	1010	0.12
84	Bu	1033	983	0.21
85	Bu	971	924	0.25
86	Bu	912	867	2.98
87	Bu	487	463	0.06
88	Bu	405	385	0.16
89	Bu	247	235	0.04
90	Bu	52	50	0.01

Unscaled Zero Point Vibrational Energy (zpe) 68350.1 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 65021.5 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 MP2/3-21G*

A	B	C
0.27753	0.00831	0.00819

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.775	0.000
C2	0.000	-0.775	0.000
C3	-1.431	1.372	0.000
C4	1.431	-1.372	0.000
C5	-1.431	2.921	0.000
C6	1.431	-2.921	0.000
C7	-2.860	3.520	0.000
C8	2.860	-3.520	0.000
C9	-2.844	5.070	0.000
C10	2.844	-5.070	0.000
H11	0.541	1.136	0.886
H12	0.541	1.136	-0.886
H13	-0.541	-1.136	0.886
H14	-0.541	-1.136	-0.886
H15	-1.972	1.011	-0.886
H16	-1.972	1.011	0.886
H17	1.972	-1.011	-0.886
H18	1.972	-1.011	0.886
H19	-0.889	3.282	0.886
H20	-0.889	3.282	-0.886
H21	0.889	-3.282	0.886
H22	0.889	-3.282	-0.886
H23	-3.399	3.156	-0.885
H24	-3.399	3.156	0.885
H25	3.399	-3.156	-0.885
H26	3.399	-3.156	0.885
H27	-3.862	5.475	0.000
H28	-2.322	5.444	0.888
H29	-2.322	5.444	-0.888
H30	3.862	-5.475	0.000
H31	2.322	-5.444	0.888
H32	2.322	-5.444	-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		1.5500	1.5499	2.5797	2.5793	3.9635	3.9638	5.1599	5.1512	6.5002	1.0990	1.0990	2.1744	2.1744	2.1743	2.1743	2.8039	2.8039	2.8036	2.8036	4.2468	4.2468	4.2431	4.2431	5.2716	5.2716	6.0832	5.2896	5.2896	7.3471	6.6975	6.6975
C2	1.5500		2.5797	1.5499	3.9635	2.5793	5.1599	3.9638	6.5002	5.1512	2.1744	2.1744	1.0990	1.0990	2.8039	2.8039	2.1743	2.1743	4.2468	4.2468	2.8036	2.8036	5.2716	5.2716	4.2431	4.2431	7.3471	6.6975	6.6975	6.0832	5.2896	5.2896
C3	1.5499	2.5797		3.9638	1.5496	5.1590	2.5802	6.5064	3.9593	7.7309	2.1745	2.1745	2.8040	2.8040	1.0991	1.0991	4.2469	4.2469	2.1744	2.1744	5.2747	5.2747	2.8002	2.8002	6.6788	6.6788	4.7698	4.2623	4.2623	8.6539	7.8309	7.8309
C4	2.5797	1.5499	3.9638		5.1590	1.5496	6.5064	2.5802	7.7309	3.9593	2.8040	2.8040	2.1745	2.1745	4.2469	4.2469	1.0991	1.0991	5.2747	5.2747	2.1744	2.1744	6.6788	6.6788	2.8002	2.8002	8.6539	7.8309	7.8309	4.7698	4.2623	4.2623
C5	2.5793	3.9635	1.5496	5.1590		6.5055	1.5495	7.7392	2.5719	9.0627	2.8037	2.8037	4.2467	4.2467	2.1744	2.1744	5.2746	5.2746	1.0991	1.0991	6.6819	6.6819	2.1706	2.1706	7.8129	7.8129	3.5262	2.8191	2.8191	9.9253	9.2113	9.2113
C6	3.9635	2.5793	5.1590	1.5496	6.5055		7.7392	1.5495	9.0627	2.5719	4.2467	4.2467	2.8037	2.8037	5.2746	5.2746	2.1744	2.1744	6.6819	6.6819	1.0991	1.0991	7.8129	7.8129	2.1706	2.1706	9.9253	9.2113	9.2113	3.5262	2.8191	2.8191
C7	3.9638	5.1599	2.5802	6.5064	1.5495	7.7392		9.0703	1.5503	10.3111	4.2468	4.2468	5.2758	5.2758	2.8052	2.8052	6.6824	6.6824	2.1737	2.1737	7.8169	7.8169	1.0978	1.0978	9.1936	9.1936	2.1972	2.1863	2.1863	11.2290	10.3918	10.3918
C8	5.1599	3.9638	6.5064	2.5802	7.7392	1.5495	9.0703		10.3111	1.5503	5.2758	5.2758	4.2468	4.2468	6.6824	6.6824	2.8052	2.8052	7.8169	7.8169	2.1737	2.1737	9.1936	9.1936	1.0978	1.0978	11.2290	10.3918	10.3918	2.1972	2.1863	2.1863
C9	5.1512	6.5002	3.9593	7.7309	2.5719	9.0627	1.5503	10.3111		11.6264	5.2653	5.2653	6.6782	6.6782	4.2454	4.2454	7.8071	7.8071	2.7934	2.7934	9.1912	9.1912	2.1801	2.1801	10.3646	10.3646	1.0956	1.0958	1.0958	12.4968	11.7482	11.7482
C10	6.5002	5.1512	7.7309	3.9593	9.0627	2.5719	10.3111	1.5503	11.6264		6.6782	6.6782	5.2653	5.2653	7.8071	7.8071	4.2454	4.2454	9.1912	9.1912	2.7934	2.7934	10.3646	10.3646	2.1801	2.1801	12.4968	11.7482	11.7482	1.0956	1.0958	1.0958
H11	1.0990	2.1744	2.1745	2.8040	2.8037	4.2467	4.2468	5.2758	5.2653	6.6782		1.7717	2.5161	3.0773	3.0773	2.5161	3.1293	2.5794	2.5793	3.1290	4.4316	4.7725	4.7687	4.4279	5.4517	5.1562	6.2453	5.1729	5.4687	7.4509	6.8163	7.0434
H12	1.0990	2.1744	2.1745	2.8040	2.8037	4.2467	4.2468	5.2758	5.2653	6.6782	1.7717		3.0773	2.5161	2.5161	3.0773	2.5794	3.1293	3.1290	2.5793	4.7725	4.4316	4.4279	4.7687	5.1562	5.4517	6.2453	5.4687	5.1729	7.4509	7.0434	6.8163
H13	2.1744	1.0990	2.8040	2.1745	4.2467	2.8037	5.2758	4.2468	6.6782	5.2653	2.5161	3.0773		1.7717	3.1293	2.5794	3.0773	2.5161	4.4316	4.7725	2.5793	3.1290	5.4517	5.1562	4.7687	4.4279	7.4509	6.8163	7.0434	6.2453	5.1729	5.4687
H14	2.1744	1.0990	2.8040	2.1745	4.2467	2.8037	5.2758	4.2468	6.6782	5.2653	3.0773	2.5161	1.7717		2.5794	3.1293	2.5161	3.0773	4.7725	4.4316	3.1290	2.5793	5.1562	5.4517	4.4279	4.7687	7.4509	7.0434	6.8163	6.2453	5.4687	5.1729
H15	2.1743	2.8039	1.0991	4.2469	2.1744	5.2746	2.8052	6.6824	4.2454	7.8071	3.0773	2.5161	3.1293	2.5794		1.7716	4.4315	4.7725	3.0774	2.5165	5.4544	5.1587	2.5767	3.1263	6.7975	7.0243	4.9284	4.7878	4.4470	8.7683	7.9528	7.7524
H16	2.1743	2.8039	1.0991	4.2469	2.1744	5.2746	2.8052	6.6824	4.2454	7.8071	2.5161	3.0773	2.5794	3.1293	1.7716		4.7725	4.4315	2.5165	3.0774	5.1587	5.4544	3.1263	2.5767	7.0243	6.7975	4.9284	4.4470	4.7878	8.7683	7.7524	7.9528
H17	2.8039	2.1743	4.2469	1.0991	5.2746	2.1744	6.6824	2.8052	7.8071	4.2454	3.1293	2.5794	3.0773	2.5161	4.4315	4.7725		1.7716	5.4544	5.1587	3.0774	2.5165	6.7975	7.0243	2.5767	3.1263	8.7683	7.9528	7.7524	4.9284	4.7878	4.4470
H18	2.8039	2.1743	4.2469	1.0991	5.2746	2.1744	6.6824	2.8052	7.8071	4.2454	2.5794	3.1293	2.5161	3.0773	4.7725	4.4315	1.7716		5.1587	5.4544	2.5165	3.0774	7.0243	6.7975	3.1263	2.5767	8.7683	7.7524	7.9528	4.9284	4.4470	4.7878
H19	2.8036	4.2468	2.1744	5.2747	1.0991	6.6819	2.1737	7.8169	2.7934	9.1912	2.5793	3.1290	4.4316	4.7725	3.0774	2.5165	5.4544	5.1587		1.7712	6.8009	7.0277	3.0739	2.5131	7.9354	7.7355	3.7990	2.5937	3.1422	10.0023	9.2981	9.4658
H20	2.8036	4.2468	2.1744	5.2747	1.0991	6.6819	2.1737	7.8169	2.7934	9.1912	3.1290	2.5793	4.7725	4.4316	2.5165	3.0774	5.1587	5.4544	1.7712		7.0277	6.8009	2.5131	3.0739	7.7355	7.9354	3.7990	3.1422	2.5937	10.0023	9.4658	9.2981
H21	4.2468	2.8036	5.2747	2.1744	6.6819	1.0991	7.8169	2.1737	9.1912	2.7934	4.4316	4.7725	2.5793	3.1290	5.4544	5.1587	3.0774	2.5165	6.8009	7.0277		1.7712	7.9354	7.7355	3.0739	2.5131	10.0023	9.2981	9.4658	3.7990	2.5937	3.1422
H22	4.2468	2.8036	5.2747	2.1744	6.6819	1.0991	7.8169	2.1737	9.1912	2.7934	4.7725	4.4316	3.1290	2.5793	5.1587	5.4544	2.5165	3.0774	7.0277	6.8009	1.7712		7.7355	7.9354	2.5131	3.0739	10.0023	9.4658	9.2981	3.7990	3.1422	2.5937
H23	4.2431	5.2716	2.8002	6.6788	2.1706	7.8129	1.0978	9.1936	2.1801	10.3646	4.7687	4.4279	5.4517	5.1562	2.5767	3.1263	6.7975	7.0243	3.0739	2.5131	7.9354	7.7355		1.7691	9.2765	9.4437	2.5248	3.0879	2.5283	11.3138	10.4802	10.3291
H24	4.2431	5.2716	2.8002	6.6788	2.1706	7.8129	1.0978	9.1936	2.1801	10.3646	4.4279	4.7687	5.1562	5.4517	3.1263	2.5767	7.0243	6.7975	2.5131	3.0739	7.7355	7.9354	1.7691		9.4437	9.2765	2.5248	2.5283	3.0879	11.3138	10.3291	10.4802
H25	5.2716	4.2431	6.6788	2.8002	7.8129	2.1706	9.1936	1.0978	10.3646	2.1801	5.4517	5.1562	4.7687	4.4279	6.7975	7.0243	2.5767	3.1263	7.9354	7.7355	3.0739	2.5131	9.2765	9.4437		1.7691	11.3138	10.4802	10.3291	2.5248	3.0879	2.5283
H26	5.2716	4.2431	6.6788	2.8002	7.8129	2.1706	9.1936	1.0978	10.3646	2.1801	5.1562	5.4517	4.4279	4.7687	7.0243	6.7975	3.1263	2.5767	7.7355	7.9354	2.5131	3.0739	9.4437	9.2765	1.7691		11.3138	10.3291	10.4802	2.5248	2.5283	3.0879
H27	6.0832	7.3471	4.7698	8.6539	3.5262	9.9253	2.1972	11.2290	1.0956	12.4968	6.2453	6.2453	7.4509	7.4509	4.9284	4.9284	8.7683	8.7683	3.7990	3.7990	10.0023	10.0023	2.5248	2.5248	11.3138	11.3138		1.7778	1.7778	13.4003	12.5800	12.5800
H28	5.2896	6.6975	4.2623	7.8309	2.8191	9.2113	2.1863	10.3918	1.0958	11.7482	5.1729	5.4687	6.8163	7.0434	4.7878	4.4470	7.9528	7.7524	2.5937	3.1422	9.2981	9.4658	3.0879	2.5283	10.4802	10.3291	1.7778		1.7765	12.5800	11.8369	11.9695
H29	5.2896	6.6975	4.2623	7.8309	2.8191	9.2113	2.1863	10.3918	1.0958	11.7482	5.4687	5.1729	7.0434	6.8163	4.4470	4.7878	7.7524	7.9528	3.1422	2.5937	9.4658	9.2981	2.5283	3.0879	10.3291	10.4802	1.7778	1.7765		12.5800	11.9695	11.8369
H30	7.3471	6.0832	8.6539	4.7698	9.9253	3.5262	11.2290	2.1972	12.4968	1.0956	7.4509	7.4509	6.2453	6.2453	8.7683	8.7683	4.9284	4.9284	10.0023	10.0023	3.7990	3.7990	11.3138	11.3138	2.5248	2.5248	13.4003	12.5800	12.5800		1.7778	1.7778
H31	6.6975	5.2896	7.8309	4.2623	9.2113	2.8191	10.3918	2.1863	11.7482	1.0958	6.8163	7.0434	5.1729	5.4687	7.9528	7.7524	4.7878	4.4470	9.2981	9.4658	2.5937	3.1422	10.4802	10.3291	3.0879	2.5283	12.5800	11.8369	11.9695	1.7778		1.7765
H32	6.6975	5.2896	7.8309	4.2623	9.2113	2.8191	10.3918	2.1863	11.7482	1.0958	7.0434	6.8163	5.4687	5.1729	7.7524	7.9528	4.4470	4.7878	9.4658	9.2981	3.1422	2.5937	10.3291	10.4802	2.5283	3.0879	12.5800	11.9695	11.8369	1.7778	1.7765

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.652		C1	C2	H13	109.156
C1	C2	H14	109.156		C1	C3	C5	112.643
C1	C3	H15	109.152		C1	C3	H16	109.152
C2	C1	C3	112.652		C2	C1	H11	109.156
C2	C1	H12	109.156		C2	C4	C6	112.643
C2	C4	H17	109.152		C2	C4	H18	109.152
C3	C1	H11	109.162		C3	C1	H12	109.162
C3	C5	C7	112.725		C3	C5	H19	109.171
C3	C5	H20	109.171		C4	C2	H13	109.162
C4	C2	H14	109.162		C4	C6	C8	112.725
C4	C6	H21	109.171		C4	C6	H22	109.171
C5	C3	H15	109.174		C5	C3	H16	109.174
C5	C7	C9	112.139		C5	C7	H23	108.961
C5	C7	H24	108.961		C6	C4	H17	109.174
C6	C4	H18	109.174		C6	C8	C10	112.139
C6	C8	H25	108.961		C6	C8	H26	108.961
C7	C5	H19	109.131		C7	C5	H20	109.131
C7	C9	H27	111.116		C7	C9	H28	110.240
C7	C9	H29	110.240		C8	C6	H21	109.131
C8	C6	H22	109.131		C8	C10	H30	111.116
C8	C10	H31	110.240		C8	C10	H32	110.240
C9	C7	H23	109.647		C9	C7	H24	109.647
C10	C8	H25	109.647		C10	C8	H26	109.647
H11	C1	H12	107.418		H13	C2	H14	107.418
H15	C3	H16	107.409		H17	C4	H18	107.409
H19	C5	H20	107.369		H21	C6	H22	107.369
H23	C7	H24	107.364		H25	C8	H26	107.364
H27	C9	H28	108.434		H27	C9	H29	108.434
H28	C9	H29	108.300		H30	C10	H31	108.434
H30	C10	H32	108.434		H31	C10	H32	108.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability