All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-392.278816
Energy at 298.15K	-392.302714
HF Energy	-391.340744
Nuclear repulsion energy	512.717526

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=FULL/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	3138	2981	0.00
2	Ag	3053	2900	0.00
3	Ag	3042	2890	0.00
4	Ag	3029	2878	0.00
5	Ag	3023	2872	0.00
6	Ag	3022	2871	0.00
7	Ag	1584	1505	0.00
8	Ag	1574	1496	0.00
9	Ag	1566	1488	0.00
10	Ag	1560	1482	0.00
11	Ag	1557	1480	0.00
12	Ag	1484	1410	0.00
13	Ag	1440	1368	0.00
14	Ag	1434	1362	0.00
15	Ag	1407	1336	0.00
16	Ag	1334	1267	0.00
17	Ag	1184	1125	0.00
18	Ag	1105	1049	0.00
19	Ag	1100	1045	0.00
20	Ag	1057	1004	0.00
21	Ag	1034	983	0.00
22	Ag	912	866	0.00
23	Ag	516	490	0.00
24	Ag	368	349	0.00
25	Ag	226	214	0.00
26	Ag	136	129	0.00
27	Au	3137	2980	122.90
28	Au	3101	2946	213.17
29	Au	3087	2933	1.81
30	Au	3068	2915	0.17
31	Au	3056	2903	0.08
32	Au	1573	1495	12.70
33	Au	1379	1310	0.28
34	Au	1369	1301	0.58
35	Au	1346	1279	0.18
36	Au	1291	1227	0.01
37	Au	1085	1031	0.11
38	Au	973	925	0.53
39	Au	844	802	0.75
40	Au	765	726	1.41
41	Au	740	703	6.18
42	Au	250	238	0.00
43	Au	153	146	0.00
44	Au	131	124	0.00
45	Au	53	51	0.00
46	Au	31	30	0.00
47	Bg	3136	2980	0.00
48	Bg	3095	2940	0.00
49	Bg	3077	2924	0.00
50	Bg	3060	2908	0.00
51	Bg	3054	2901	0.00
52	Bg	1573	1495	0.00
53	Bg	1378	1309	0.00
54	Bg	1368	1299	0.00
55	Bg	1359	1292	0.00
56	Bg	1318	1252	0.00
57	Bg	1276	1212	0.00
58	Bg	1036	985	0.00
59	Bg	907	861	0.00
60	Bg	795	756	0.00
61	Bg	749	711	0.00
62	Bg	249	237	0.00
63	Bg	165	157	0.00
64	Bg	106	101	0.00
65	Bg	79	75	0.00
66	Bu	3138	2981	84.53
67	Bu	3053	2900	63.52
68	Bu	3042	2890	154.46
69	Bu	3034	2883	82.66
70	Bu	3025	2874	3.81
71	Bu	3021	2870	0.10
72	Bu	1587	1508	9.07
73	Bu	1579	1501	1.65
74	Bu	1570	1491	2.01
75	Bu	1562	1484	0.34
76	Bu	1557	1480	0.00
77	Bu	1484	1410	4.83
78	Bu	1440	1368	1.57
79	Bu	1430	1358	1.25
80	Bu	1373	1305	0.71
81	Bu	1289	1225	0.09
82	Bu	1151	1093	10.82
83	Bu	1104	1049	0.23
84	Bu	1075	1021	0.28
85	Bu	1000	950	0.03
86	Bu	926	880	3.10
87	Bu	486	462	0.04
88	Bu	408	388	0.13
89	Bu	246	234	0.02
90	Bu	53	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67863.1 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 64476.8 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=FULL/6-31G

A	B	C
0.27950	0.00827	0.00816

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.773	0.000
C2	-0.000	-0.773	0.000
C3	-1.419	1.386	0.000
C4	1.419	-1.386	0.000
C5	-1.419	2.933	0.000
C6	1.419	-2.933	0.000
C7	-2.839	3.547	0.000
C8	2.839	-3.547	0.000
C9	-2.828	5.092	0.000
C10	2.828	-5.092	0.000
H11	0.552	1.136	0.885
H12	0.552	1.136	-0.885
H13	-0.552	-1.136	0.885
H14	-0.552	-1.136	-0.885
H15	-1.971	1.023	-0.885
H16	-1.971	1.023	0.885
H17	1.971	-1.023	-0.885
H18	1.971	-1.023	0.885
H19	-0.868	3.295	0.885
H20	-0.868	3.295	-0.885
H21	0.868	-3.295	0.885
H22	0.868	-3.295	-0.885
H23	-3.388	3.181	-0.884
H24	-3.388	3.181	0.884
H25	3.388	-3.181	-0.884
H26	3.388	-3.181	0.884
H27	-3.849	5.499	0.000
H28	-2.308	5.477	0.889
H29	-2.308	5.477	-0.889
H30	3.849	-5.499	0.000
H31	2.308	-5.477	0.889
H32	2.308	-5.477	-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		1.5463	1.5464	2.5842	2.5842	3.9682	3.9689	5.1690	5.1625	6.5114	1.1041	1.1041	2.1753	2.1753	2.1751	2.1751	2.8098	2.8098	2.8102	2.8102	4.2530	4.2530	4.2490	4.2490	5.2810	5.2810	6.0948	5.3146	5.3146	7.3587	6.7218	6.7218
C2	1.5463		2.5842	1.5464	3.9682	2.5842	5.1690	3.9689	6.5114	5.1625	2.1753	2.1753	1.1041	1.1041	2.8098	2.8098	2.1751	2.1751	4.2530	4.2530	2.8102	2.8102	5.2810	5.2810	4.2490	4.2490	7.3587	6.7218	6.7218	6.0948	5.3146	5.3146
C3	1.5464	2.5842		3.9683	1.5462	5.1684	2.5849	6.5167	3.9644	7.7467	2.1753	2.1753	2.8101	2.8101	1.1041	1.1041	4.2527	4.2527	2.1752	2.1752	5.2850	5.2850	2.8061	2.8061	6.6893	6.6893	4.7764	4.2795	4.2795	8.6695	7.8608	7.8608
C4	2.5842	1.5464	3.9683		5.1684	1.5462	6.5167	2.5849	7.7467	3.9644	2.8101	2.8101	2.1753	2.1753	4.2527	4.2527	1.1041	1.1041	5.2850	5.2850	2.1752	2.1752	6.6893	6.6893	2.8061	2.8061	8.6695	7.8608	7.8608	4.7764	4.2795	4.2795
C5	2.5842	3.9682	1.5462	5.1684		6.5160	1.5465	7.7532	2.5783	9.0794	2.8103	2.8103	4.2528	4.2528	2.1753	2.1753	5.2847	5.2847	1.1041	1.1041	6.6932	6.6932	2.1716	2.1716	7.8269	7.8269	3.5339	2.8382	2.8382	9.9419	9.2415	9.2415
C6	3.9682	2.5842	5.1684	1.5462	6.5160		7.7532	1.5465	9.0794	2.5783	4.2528	4.2528	2.8103	2.8103	5.2847	5.2847	2.1753	2.1753	6.6932	6.6932	1.1041	1.1041	7.8269	7.8269	2.1716	2.1716	9.9419	9.2415	9.2415	3.5339	2.8382	2.8382
C7	3.9689	5.1690	2.5849	6.5167	1.5465	7.7532		9.0857	1.5453	10.3315	4.2535	4.2535	5.2857	5.2857	2.8112	2.8112	6.6935	6.6935	2.1752	2.1752	7.8316	7.8316	1.1028	1.1028	9.2090	9.2090	2.1979	2.1906	2.1906	11.2493	10.4264	10.4264
C8	5.1690	3.9689	6.5167	2.5849	7.7532	1.5465	9.0857		10.3315	1.5453	5.2857	5.2857	4.2535	4.2535	6.6935	6.6935	2.8112	2.8112	7.8316	7.8316	2.1752	2.1752	9.2090	9.2090	1.1028	1.1028	11.2493	10.4264	10.4264	2.1979	2.1906	2.1906
C9	5.1625	6.5114	3.9644	7.7467	2.5783	9.0794	1.5453	10.3315		11.6494	5.2782	5.2782	6.6895	6.6895	4.2510	4.2510	7.8239	7.8239	2.8026	2.8026	9.2081	9.2081	2.1787	2.1787	10.3853	10.3853	1.0991	1.0998	1.0998	12.5199	11.7846	11.7846
C10	6.5114	5.1625	7.7467	3.9644	9.0794	2.5783	10.3315	1.5453	11.6494		6.6895	6.6895	5.2782	5.2782	7.8239	7.8239	4.2510	4.2510	9.2081	9.2081	2.8026	2.8026	10.3853	10.3853	2.1787	2.1787	12.5199	11.7846	11.7846	1.0991	1.0998	1.0998
H11	1.1041	2.1753	2.1753	2.8101	2.8103	4.2528	4.2535	5.2857	5.2782	6.6895		1.7701	2.5253	3.0839	3.0839	2.5253	3.1320	2.5838	2.5843	3.1323	4.4422	4.7818	4.7780	4.4386	5.4591	5.1646	6.2600	5.1987	5.4932	7.4612	6.8420	7.0683
H12	1.1041	2.1753	2.1753	2.8101	2.8103	4.2528	4.2535	5.2857	5.2782	6.6895	1.7701		3.0839	2.5253	2.5253	3.0839	2.5838	3.1320	3.1323	2.5843	4.7818	4.4422	4.4386	4.7780	5.1646	5.4591	6.2600	5.4932	5.1987	7.4612	7.0683	6.8420
H13	2.1753	1.1041	2.8101	2.1753	4.2528	2.8103	5.2857	4.2535	6.6895	5.2782	2.5253	3.0839		1.7701	3.1320	2.5838	3.0839	2.5253	4.4422	4.7818	2.5843	3.1323	5.4591	5.1646	4.7780	4.4386	7.4612	6.8420	7.0683	6.2600	5.1987	5.4932
H14	2.1753	1.1041	2.8101	2.1753	4.2528	2.8103	5.2857	4.2535	6.6895	5.2782	3.0839	2.5253	1.7701		2.5838	3.1320	2.5253	3.0839	4.7818	4.4422	3.1323	2.5843	5.1646	5.4591	4.4386	4.7780	7.4612	7.0683	6.8420	6.2600	5.4932	5.1987
H15	2.1751	2.8098	1.1041	4.2527	2.1753	5.2847	2.8112	6.6935	4.2510	7.8239	3.0839	2.5253	3.1320	2.5838		1.7701	4.4417	4.7814	3.0840	2.5255	5.4628	5.1681	2.5808	3.1288	6.8109	7.0369	4.9333	4.8058	4.4663	8.7861	7.9822	7.7825
H16	2.1751	2.8098	1.1041	4.2527	2.1753	5.2847	2.8112	6.6935	4.2510	7.8239	2.5253	3.0839	2.5838	3.1320	1.7701		4.7814	4.4417	2.5255	3.0840	5.1681	5.4628	3.1288	2.5808	7.0369	6.8109	4.9333	4.4663	4.8058	8.7861	7.7825	7.9822
H17	2.8098	2.1751	4.2527	1.1041	5.2847	2.1753	6.6935	2.8112	7.8239	4.2510	3.1320	2.5838	3.0839	2.5253	4.4417	4.7814		1.7701	5.4628	5.1681	3.0840	2.5255	6.8109	7.0369	2.5808	3.1288	8.7861	7.9822	7.7825	4.9333	4.8058	4.4663
H18	2.8098	2.1751	4.2527	1.1041	5.2847	2.1753	6.6935	2.8112	7.8239	4.2510	2.5838	3.1320	2.5253	3.0839	4.7814	4.4417	1.7701		5.1681	5.4628	2.5255	3.0840	7.0369	6.8109	3.1288	2.5808	8.7861	7.7825	7.9822	4.9333	4.4663	4.8058
H19	2.8102	4.2530	2.1752	5.2850	1.1041	6.6932	2.1752	7.8316	2.8026	9.2081	2.5843	3.1323	4.4422	4.7818	3.0840	2.5255	5.4628	5.1681		1.7698	6.8152	7.0413	3.0807	2.5225	7.9482	7.7489	3.8115	2.6144	3.1596	10.0182	9.3295	9.4967
H20	2.8102	4.2530	2.1752	5.2850	1.1041	6.6932	2.1752	7.8316	2.8026	9.2081	3.1323	2.5843	4.7818	4.4422	2.5255	3.0840	5.1681	5.4628	1.7698		7.0413	6.8152	2.5225	3.0807	7.7489	7.9482	3.8115	3.1596	2.6144	10.0182	9.4967	9.3295
H21	4.2530	2.8102	5.2850	2.1752	6.6932	1.1041	7.8316	2.1752	9.2081	2.8026	4.4422	4.7818	2.5843	3.1323	5.4628	5.1681	3.0840	2.5255	6.8152	7.0413		1.7698	7.9482	7.7489	3.0807	2.5225	10.0182	9.3295	9.4967	3.8115	2.6144	3.1596
H22	4.2530	2.8102	5.2850	2.1752	6.6932	1.1041	7.8316	2.1752	9.2081	2.8026	4.7818	4.4422	3.1323	2.5843	5.1681	5.4628	2.5255	3.0840	7.0413	6.8152	1.7698		7.7489	7.9482	2.5225	3.0807	10.0182	9.4967	9.3295	3.8115	3.1596	2.6144
H23	4.2490	5.2810	2.8061	6.6893	2.1716	7.8269	1.1028	9.2090	2.1787	10.3853	4.7780	4.4386	5.4591	5.1646	2.5808	3.1288	6.8109	7.0369	3.0807	2.5225	7.9482	7.7489		1.7675	9.2936	9.4602	2.5231	3.0954	2.5373	11.3350	10.5139	10.3633
H24	4.2490	5.2810	2.8061	6.6893	2.1716	7.8269	1.1028	9.2090	2.1787	10.3853	4.4386	4.7780	5.1646	5.4591	3.1288	2.5808	7.0369	6.8109	2.5225	3.0807	7.7489	7.9482	1.7675		9.4602	9.2936	2.5231	2.5373	3.0954	11.3350	10.3633	10.5139
H25	5.2810	4.2490	6.6893	2.8061	7.8269	2.1716	9.2090	1.1028	10.3853	2.1787	5.4591	5.1646	4.7780	4.4386	6.8109	7.0369	2.5808	3.1288	7.9482	7.7489	3.0807	2.5225	9.2936	9.4602		1.7675	11.3350	10.5139	10.3633	2.5231	3.0954	2.5373
H26	5.2810	4.2490	6.6893	2.8061	7.8269	2.1716	9.2090	1.1028	10.3853	2.1787	5.1646	5.4591	4.4386	4.7780	7.0369	6.8109	3.1288	2.5808	7.7489	7.9482	2.5225	3.0807	9.4602	9.2936	1.7675		11.3350	10.3633	10.5139	2.5231	2.5373	3.0954
H27	6.0948	7.3587	4.7764	8.6695	3.5339	9.9419	2.1979	11.2493	1.0991	12.5199	6.2600	6.2600	7.4612	7.4612	4.9333	4.9333	8.7861	8.7861	3.8115	3.8115	10.0182	10.0182	2.5231	2.5231	11.3350	11.3350		1.7795	1.7795	13.4240	12.6161	12.6161
H28	5.3146	6.7218	4.2795	7.8608	2.8382	9.2415	2.1906	10.4264	1.0998	11.7846	5.1987	5.4932	6.8420	7.0683	4.8058	4.4663	7.9822	7.7825	2.6144	3.1596	9.3295	9.4967	3.0954	2.5373	10.5139	10.3633	1.7795		1.7788	12.6161	11.8870	12.0193
H29	5.3146	6.7218	4.2795	7.8608	2.8382	9.2415	2.1906	10.4264	1.0998	11.7846	5.4932	5.1987	7.0683	6.8420	4.4663	4.8058	7.7825	7.9822	3.1596	2.6144	9.4967	9.3295	2.5373	3.0954	10.3633	10.5139	1.7795	1.7788		12.6161	12.0193	11.8870
H30	7.3587	6.0948	8.6695	4.7764	9.9419	3.5339	11.2493	2.1979	12.5199	1.0991	7.4612	7.4612	6.2600	6.2600	8.7861	8.7861	4.9333	4.9333	10.0182	10.0182	3.8115	3.8115	11.3350	11.3350	2.5231	2.5231	13.4240	12.6161	12.6161		1.7795	1.7795
H31	6.7218	5.3146	7.8608	4.2795	9.2415	2.8382	10.4264	2.1906	11.7846	1.0998	6.8420	7.0683	5.1987	5.4932	7.9822	7.7825	4.8058	4.4663	9.3295	9.4967	2.6144	3.1596	10.5139	10.3633	3.0954	2.5373	12.6161	11.8870	12.0193	1.7795		1.7788
H32	6.7218	5.3146	7.8608	4.2795	9.2415	2.8382	10.4264	2.1906	11.7846	1.0998	7.0683	6.8420	5.4932	5.1987	7.7825	7.9822	4.4663	4.8058	9.4967	9.3295	3.1596	2.6144	10.3633	10.5139	2.5373	3.0954	12.6161	12.0193	11.8870	1.7795	1.7788

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.349		C1	C2	H13	109.174
C1	C2	H14	109.174		C1	C3	C5	113.361
C1	C3	H15	109.161		C1	C3	H16	109.161
C2	C1	C3	113.349		C2	C1	H11	109.174
C2	C1	H12	109.174		C2	C4	C6	113.361
C2	C4	H17	109.161		C2	C4	H18	109.161
C3	C1	H11	109.177		C3	C1	H12	109.177
C3	C5	C7	113.401		C3	C5	H19	109.181
C3	C5	H20	109.181		C4	C2	H13	109.177
C4	C2	H14	109.177		C4	C6	C8	113.401
C4	C6	H21	109.181		C4	C6	H22	109.181
C5	C3	H15	109.186		C5	C3	H16	109.186
C5	C7	C9	113.007		C5	C7	H23	108.961
C5	C7	H24	108.961		C6	C4	H17	109.186
C6	C4	H18	109.186		C6	C8	C10	113.007
C6	C8	H25	108.961		C6	C8	H26	108.961
C7	C5	H19	109.156		C7	C5	H20	109.156
C7	C9	H27	111.314		C7	C9	H28	110.687
C7	C9	H29	110.687		C8	C6	H21	109.156
C8	C6	H22	109.156		C8	C10	H30	111.314
C8	C10	H31	110.687		C8	C10	H32	110.687
C9	C7	H23	109.587		C9	C7	H24	109.587
C10	C8	H25	109.587		C10	C8	H26	109.587
H11	C1	H12	106.566		H13	C2	H14	106.566
H15	C3	H16	106.561		H17	C4	H18	106.561
H19	C5	H20	106.537		H21	C6	H22	106.537
H23	C7	H24	106.526		H25	C8	H26	106.526
H27	C9	H28	108.045		H27	C9	H29	108.045
H28	C9	H29	107.937		H30	C10	H31	108.045
H30	C10	H32	108.045		H31	C10	H32	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability