All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-391.652651
Energy at 298.15K	-391.677002
HF Energy	-391.652651
Nuclear repulsion energy	519.443556

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 HF/Def2TZVPP

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	3211	2911	0.00
2	Ag	3153	2858	0.00
3	Ag	3147	2852	0.00
4	Ag	3140	2846	0.00
5	Ag	3135	2842	0.00
6	Ag	3130	2837	0.00
7	Ag	1630	1477	0.00
8	Ag	1619	1468	0.00
9	Ag	1609	1458	0.00
10	Ag	1608	1458	0.00
11	Ag	1604	1454	0.00
12	Ag	1547	1402	0.00
13	Ag	1538	1394	0.00
14	Ag	1530	1387	0.00
15	Ag	1473	1335	0.00
16	Ag	1386	1256	0.00
17	Ag	1241	1125	0.00
18	Ag	1133	1027	0.00
19	Ag	1131	1025	0.00
20	Ag	1107	1004	0.00
21	Ag	1071	971	0.00
22	Ag	949	860	0.00
23	Ag	537	486	0.00
24	Ag	386	350	0.00
25	Ag	235	213	0.00
26	Ag	143	130	0.00
27	Au	3211	2910	296.71
28	Au	3195	2896	155.28
29	Au	3174	2877	5.64
30	Au	3153	2858	0.02
31	Au	3144	2850	0.05
32	Au	1614	1463	12.15
33	Au	1448	1312	0.04
34	Au	1439	1304	0.81
35	Au	1400	1269	0.21
36	Au	1328	1204	0.00
37	Au	1124	1019	0.04
38	Au	998	905	0.21
39	Au	862	781	0.38
40	Au	788	714	0.92
41	Au	778	705	4.36
42	Au	263	239	0.00
43	Au	162	147	0.00
44	Au	140	127	0.00
45	Au	53	48	0.01
46	Au	35	32	0.00
47	Bg	3211	2910	0.00
48	Bg	3185	2887	0.00
49	Bg	3163	2867	0.00
50	Bg	3147	2852	0.00
51	Bg	3144	2850	0.00
52	Bg	1614	1463	0.00
53	Bg	1449	1314	0.00
54	Bg	1433	1299	0.00
55	Bg	1427	1293	0.00
56	Bg	1364	1236	0.00
57	Bg	1308	1186	0.00
58	Bg	1067	967	0.00
59	Bg	927	840	0.00
60	Bg	814	738	0.00
61	Bg	779	706	0.00
62	Bg	262	238	0.00
63	Bg	176	160	0.00
64	Bg	110	100	0.00
65	Bg	86	78	0.00
66	Bu	3211	2911	133.33
67	Bu	3153	2858	92.40
68	Bu	3151	2856	295.58
69	Bu	3142	2848	4.05
70	Bu	3134	2840	2.93
71	Bu	3130	2837	1.02
72	Bu	1634	1481	12.18
73	Bu	1625	1473	1.74
74	Bu	1613	1462	0.90
75	Bu	1606	1456	0.92
76	Bu	1605	1455	0.09
77	Bu	1544	1400	0.58
78	Bu	1537	1393	3.61
79	Bu	1507	1366	1.01
80	Bu	1431	1297	1.89
81	Bu	1338	1213	4.86
82	Bu	1199	1086	1.79
83	Bu	1134	1027	0.16
84	Bu	1108	1004	0.39
85	Bu	1048	950	0.02
86	Bu	962	872	2.06
87	Bu	508	461	0.01
88	Bu	424	384	0.14
89	Bu	258	234	0.01
90	Bu	55	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70212.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 63640.3 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 HF/Def2TZVPP

A	B	C
0.28785	0.00848	0.00836

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	-0.000	-0.763	0.000
C3	-1.400	1.370	0.000
C4	1.400	-1.370	0.000
C5	-1.400	2.895	0.000
C6	1.400	-2.895	0.000
C7	-2.799	3.503	0.000
C8	2.799	-3.503	0.000
C9	-2.791	5.027	0.000
C10	2.791	-5.027	0.000
H11	0.545	1.121	0.870
H12	0.545	1.121	-0.870
H13	-0.545	-1.121	0.870
H14	-0.545	-1.121	-0.870
H15	-1.945	1.012	-0.870
H16	-1.945	1.012	0.870
H17	1.945	-1.012	-0.870
H18	1.945	-1.012	0.870
H19	-0.855	3.254	0.870
H20	-0.855	3.254	-0.870
H21	0.855	-3.254	0.870
H22	0.855	-3.254	-0.870
H23	-3.345	3.146	-0.869
H24	-3.345	3.146	0.869
H25	3.345	-3.146	-0.869
H26	3.345	-3.146	0.869
H27	-3.799	5.426	0.000
H28	-2.282	5.415	0.876
H29	-2.282	5.415	-0.876
H30	3.799	-5.426	0.000
H31	2.282	-5.415	0.876
H32	2.282	-5.415	-0.876

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		1.5258	1.5258	2.5509	2.5509	3.9169	3.9171	5.1021	5.0967	6.4279	1.0871	1.0871	2.1453	2.1453	2.1454	2.1454	2.7730	2.7730	2.7740	2.7740	4.1983	4.1983	4.1980	4.1980	5.2175	5.2175	6.0150	5.2553	5.2553	7.2621	6.6440	6.6440
C2	1.5258		2.5509	1.5258	3.9169	2.5509	5.1021	3.9171	6.4279	5.0967	2.1453	2.1453	1.0871	1.0871	2.7730	2.7730	2.1454	2.1454	4.1983	4.1983	2.7740	2.7740	5.2175	5.2175	4.1980	4.1980	7.2621	6.6440	6.6440	6.0150	5.2553	5.2553
C3	1.5258	2.5509		3.9169	1.5256	5.1018	2.5512	6.4323	3.9134	7.6477	2.1453	2.1453	2.7729	2.7729	1.0871	1.0871	4.1973	4.1973	2.1460	2.1460	5.2175	5.2175	2.7738	2.7738	6.6075	6.6075	4.7130	4.2322	4.2322	8.5565	7.7690	7.7690
C4	2.5509	1.5258	3.9169		5.1018	1.5256	6.4323	2.5512	7.6477	3.9134	2.7729	2.7729	2.1453	2.1453	4.1973	4.1973	1.0871	1.0871	5.2175	5.2175	2.1460	2.1460	6.6075	6.6075	2.7738	2.7738	8.5565	7.7690	7.7690	4.7130	4.2322	4.2322
C5	2.5509	3.9169	1.5256	5.1018		6.4319	1.5257	7.6530	2.5459	8.9629	2.7729	2.7729	4.1971	4.1971	2.1451	2.1451	5.2164	5.2164	1.0872	1.0872	6.6075	6.6075	2.1450	2.1450	7.7308	7.7308	3.4874	2.8098	2.8098	9.8121	9.1317	9.1317
C6	3.9169	2.5509	5.1018	1.5256	6.4319		7.6530	1.5257	8.9629	2.5459	4.1971	4.1971	2.7729	2.7729	5.2164	5.2164	2.1451	2.1451	6.6075	6.6075	1.0872	1.0872	7.7308	7.7308	2.1450	2.1450	9.8121	9.1317	9.1317	3.4874	2.8098	2.8098
C7	3.9171	5.1021	2.5512	6.4323	1.5257	7.6530		8.9679	1.5247	10.1989	4.1974	4.1974	5.2167	5.2167	2.7732	2.7732	6.6067	6.6067	2.1445	2.1445	7.7311	7.7311	1.0863	1.0863	9.0947	9.0947	2.1678	2.1662	2.1662	11.1026	10.3013	10.3013
C8	5.1021	3.9171	6.4323	2.5512	7.6530	1.5257	8.9679		10.1989	1.5247	5.2167	5.2167	4.1974	4.1974	6.6067	6.6067	2.7732	2.7732	7.7311	7.7311	2.1445	2.1445	9.0947	9.0947	1.0863	1.0863	11.1026	10.3013	10.3013	2.1678	2.1662	2.1662
C9	5.0967	6.4279	3.9134	7.6477	2.5459	8.9629	1.5247	10.1989		11.5004	5.2106	5.2106	6.6030	6.6030	4.1949	4.1949	7.7240	7.7240	2.7656	2.7656	9.0905	9.0905	2.1451	2.1451	10.2572	10.2572	1.0839	1.0848	1.0848	12.3576	11.6426	11.6426
C10	6.4279	5.0967	7.6477	3.9134	8.9629	2.5459	10.1989	1.5247	11.5004		6.6030	6.6030	5.2106	5.2106	7.7240	7.7240	4.1949	4.1949	9.0905	9.0905	2.7656	2.7656	10.2572	10.2572	2.1451	2.1451	12.3576	11.6426	11.6426	1.0839	1.0848	1.0848
H11	1.0871	2.1453	2.1453	2.7729	2.7729	4.1971	4.1974	5.2167	5.2106	6.6030		1.7392	2.4931	3.0398	3.0398	2.4931	3.0875	2.5510	2.5521	3.0884	4.3861	4.7184	4.7180	4.3858	5.3913	5.1032	6.1780	5.1415	5.4297	7.3626	6.7628	6.9844
H12	1.0871	2.1453	2.1453	2.7729	2.7729	4.1971	4.1974	5.2167	5.2106	6.6030	1.7392		3.0398	2.4931	2.4931	3.0398	2.5510	3.0875	3.0884	2.5521	4.7184	4.3861	4.3858	4.7180	5.1032	5.3913	6.1780	5.4297	5.1415	7.3626	6.9844	6.7628
H13	2.1453	1.0871	2.7729	2.1453	4.1971	2.7729	5.2167	4.1974	6.6030	5.2106	2.4931	3.0398		1.7392	3.0875	2.5510	3.0398	2.4931	4.3861	4.7184	2.5521	3.0884	5.3913	5.1032	4.7180	4.3858	7.3626	6.7628	6.9844	6.1780	5.1415	5.4297
H14	2.1453	1.0871	2.7729	2.1453	4.1971	2.7729	5.2167	4.1974	6.6030	5.2106	3.0398	2.4931	1.7392		2.5510	3.0875	2.4931	3.0398	4.7184	4.3861	3.0884	2.5521	5.1032	5.3913	4.3858	4.7180	7.3626	6.9844	6.7628	6.1780	5.4297	5.1415
H15	2.1454	2.7730	1.0871	4.1973	2.1451	5.2164	2.7732	6.6067	4.1949	7.7240	3.0398	2.4931	3.0875	2.5510		1.7392	4.3853	4.7176	3.0402	2.4936	5.3913	5.1031	2.5523	3.0883	6.7285	6.9495	4.8663	4.7487	4.4164	8.6719	7.8880	7.6925
H16	2.1454	2.7730	1.0871	4.1973	2.1451	5.2164	2.7732	6.6067	4.1949	7.7240	2.4931	3.0398	2.5510	3.0875	1.7392		4.7176	4.3853	2.4936	3.0402	5.1031	5.3913	3.0883	2.5523	6.9495	6.7285	4.8663	4.4164	4.7487	8.6719	7.6925	7.8880
H17	2.7730	2.1454	4.1973	1.0871	5.2164	2.1451	6.6067	2.7732	7.7240	4.1949	3.0875	2.5510	3.0398	2.4931	4.3853	4.7176		1.7392	5.3913	5.1031	3.0402	2.4936	6.7285	6.9495	2.5523	3.0883	8.6719	7.8880	7.6925	4.8663	4.7487	4.4164
H18	2.7730	2.1454	4.1973	1.0871	5.2164	2.1451	6.6067	2.7732	7.7240	4.1949	2.5510	3.0875	2.4931	3.0398	4.7176	4.3853	1.7392		5.1031	5.3913	2.4936	3.0402	6.9495	6.7285	3.0883	2.5523	8.6719	7.6925	7.8880	4.8663	4.4164	4.7487
H19	2.7740	4.1983	2.1460	5.2175	1.0872	6.6075	2.1445	7.7311	2.7656	9.0905	2.5521	3.0884	4.3861	4.7184	3.0402	2.4936	5.3913	5.1031		1.7393	6.7296	6.9507	3.0388	2.4921	7.8503	7.6553	3.7604	2.5895	3.1228	9.8879	9.2196	9.3834
H20	2.7740	4.1983	2.1460	5.2175	1.0872	6.6075	2.1445	7.7311	2.7656	9.0905	3.0884	2.5521	4.7184	4.3861	2.4936	3.0402	5.1031	5.3913	1.7393		6.9507	6.7296	2.4921	3.0388	7.6553	7.8503	3.7604	3.1228	2.5895	9.8879	9.3834	9.2196
H21	4.1983	2.7740	5.2175	2.1460	6.6075	1.0872	7.7311	2.1445	9.0905	2.7656	4.3861	4.7184	2.5521	3.0884	5.3913	5.1031	3.0402	2.4936	6.7296	6.9507		1.7393	7.8503	7.6553	3.0388	2.4921	9.8879	9.2196	9.3834	3.7604	2.5895	3.1228
H22	4.1983	2.7740	5.2175	2.1460	6.6075	1.0872	7.7311	2.1445	9.0905	2.7656	4.7184	4.3861	3.0884	2.5521	5.1031	5.3913	2.4936	3.0402	6.9507	6.7296	1.7393		7.6553	7.8503	2.4921	3.0388	9.8879	9.3834	9.2196	3.7604	3.1228	2.5895
H23	4.1980	5.2175	2.7738	6.6075	2.1450	7.7308	1.0863	9.0947	2.1451	10.2572	4.7180	4.3858	5.3913	5.1032	2.5523	3.0883	6.7285	6.9495	3.0388	2.4921	7.8503	7.6553		1.7384	9.1838	9.3469	2.4822	3.0535	2.5058	11.1926	10.3923	10.2448
H24	4.1980	5.2175	2.7738	6.6075	2.1450	7.7308	1.0863	9.0947	2.1451	10.2572	4.3858	4.7180	5.1032	5.3913	3.0883	2.5523	6.9495	6.7285	2.4921	3.0388	7.6553	7.8503	1.7384		9.3469	9.1838	2.4822	2.5058	3.0535	11.1926	10.2448	10.3923
H25	5.2175	4.1980	6.6075	2.7738	7.7308	2.1450	9.0947	1.0863	10.2572	2.1451	5.3913	5.1032	4.7180	4.3858	6.7285	6.9495	2.5523	3.0883	7.8503	7.6553	3.0388	2.4921	9.1838	9.3469		1.7384	11.1926	10.3923	10.2448	2.4822	3.0535	2.5058
H26	5.2175	4.1980	6.6075	2.7738	7.7308	2.1450	9.0947	1.0863	10.2572	2.1451	5.1032	5.3913	4.3858	4.7180	6.9495	6.7285	3.0883	2.5523	7.6553	7.8503	2.4921	3.0388	9.3469	9.1838	1.7384		11.1926	10.2448	10.3923	2.4822	2.5058	3.0535
H27	6.0150	7.2621	4.7130	8.5565	3.4874	9.8121	2.1678	11.1026	1.0839	12.3576	6.1780	6.1780	7.3626	7.3626	4.8663	4.8663	8.6719	8.6719	3.7604	3.7604	9.8879	9.8879	2.4822	2.4822	11.1926	11.1926		1.7517	1.7517	13.2480	12.4613	12.4613
H28	5.2553	6.6440	4.2322	7.7690	2.8098	9.1317	2.1662	10.3013	1.0848	11.6426	5.1415	5.4297	6.7628	6.9844	4.7487	4.4164	7.8880	7.6925	2.5895	3.1228	9.2196	9.3834	3.0535	2.5058	10.3923	10.2448	1.7517		1.7515	12.4613	11.7527	11.8825
H29	5.2553	6.6440	4.2322	7.7690	2.8098	9.1317	2.1662	10.3013	1.0848	11.6426	5.4297	5.1415	6.9844	6.7628	4.4164	4.7487	7.6925	7.8880	3.1228	2.5895	9.3834	9.2196	2.5058	3.0535	10.2448	10.3923	1.7517	1.7515		12.4613	11.8825	11.7527
H30	7.2621	6.0150	8.5565	4.7130	9.8121	3.4874	11.1026	2.1678	12.3576	1.0839	7.3626	7.3626	6.1780	6.1780	8.6719	8.6719	4.8663	4.8663	9.8879	9.8879	3.7604	3.7604	11.1926	11.1926	2.4822	2.4822	13.2480	12.4613	12.4613		1.7517	1.7517
H31	6.6440	5.2553	7.7690	4.2322	9.1317	2.8098	10.3013	2.1662	11.6426	1.0848	6.7628	6.9844	5.1415	5.4297	7.8880	7.6925	4.7487	4.4164	9.2196	9.3834	2.5895	3.1228	10.3923	10.2448	3.0535	2.5058	12.4613	11.7527	11.8825	1.7517		1.7515
H32	6.6440	5.2553	7.7690	4.2322	9.1317	2.8098	10.3013	2.1662	11.6426	1.0848	6.9844	6.7628	5.4297	5.1415	7.6925	7.8880	4.4164	4.7487	9.3834	9.2196	3.1228	2.5895	10.2448	10.3923	2.5058	3.0535	12.4613	11.8825	11.7527	1.7517	1.7515

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.425		C1	C2	H13	109.228
C1	C2	H14	109.228		C1	C3	C5	113.433
C1	C3	H15	109.233		C1	C3	H16	109.233
C2	C1	C3	113.425		C2	C1	H11	109.228
C2	C1	H12	109.228		C2	C4	C6	113.433
C2	C4	H17	109.233		C2	C4	H18	109.233
C3	C1	H11	109.230		C3	C1	H12	109.230
C3	C5	C7	113.462		C3	C5	H19	109.283
C3	C5	H20	109.283		C4	C2	H13	109.230
C4	C2	H14	109.230		C4	C6	C8	113.462
C4	C6	H21	109.283		C4	C6	H22	109.283
C5	C3	H15	109.222		C5	C3	H16	109.222
C5	C7	C9	113.149		C5	C7	H23	109.257
C5	C7	H24	109.257		C6	C4	H17	109.222
C6	C4	H18	109.222		C6	C8	C10	113.149
C6	C8	H25	109.257		C6	C8	H26	109.257
C7	C5	H19	109.161		C7	C5	H20	109.161
C7	C9	H27	111.287		C7	C9	H28	111.106
C7	C9	H29	111.106		C8	C6	H21	109.161
C8	C6	H22	109.161		C8	C10	H30	111.287
C8	C10	H31	111.106		C8	C10	H32	111.106
C9	C7	H23	109.330		C9	C7	H24	109.330
C10	C8	H25	109.330		C10	C8	H26	109.330
H11	C1	H12	106.250		H13	C2	H14	106.250
H15	C3	H16	106.248		H17	C4	H18	106.248
H19	C5	H20	106.239		H21	C6	H22	106.239
H23	C7	H24	106.287		H25	C8	H26	106.287
H27	C9	H28	107.752		H27	C9	H29	107.752
H28	C9	H29	107.668		H30	C10	H31	107.752
H30	C10	H32	107.752		H31	C10	H32	107.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.055
2	C	-0.055
3	C	-0.056
4	C	-0.056
5	C	-0.063
6	C	-0.063
7	C	-0.021
8	C	-0.021
9	C	-0.192
10	C	-0.192
11	H	0.031
12	H	0.031
13	H	0.031
14	H	0.031
15	H	0.030
16	H	0.030
17	H	0.030
18	H	0.030
19	H	0.029
20	H	0.029
21	H	0.029
22	H	0.029
23	H	0.026
24	H	0.026
25	H	0.026
26	H	0.026
27	H	0.060
28	H	0.047
29	H	0.047
30	H	0.060
31	H	0.047
32	H	0.047

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 -69.772 0.404 0.000 y 0.404 -71.898 0.000 z 0.000 0.000 -67.378

Traceless   x y z x -0.135 0.404 0.000 y 0.404 -3.323 0.000 z 0.000 0.000 3.457

Polar 3z2-r2 6.914 x2-y2 2.125 xy 0.404 xz 0.000 yz 0.000

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

	x	y	z
x	17.234	-2.793	0.000
y	-2.793	20.285	0.000
z	0.000	0.000	14.760

<r²> (average value of r²) Ų

<r2>	1255.785
(<r2>)1/2	35.437