All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-67.549349
Energy at 298.15K	-67.573660
HF Energy	-67.549349
Nuclear repulsion energy	294.890560

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/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	3218	2936	0.00
2	Ag	3142	2867	0.00
3	Ag	3133	2859	0.00
4	Ag	3131	2857	0.00
5	Ag	3124	2851	0.00
6	Ag	3122	2848	0.00
7	Ag	1653	1509	0.00
8	Ag	1643	1499	0.00
9	Ag	1635	1492	0.00
10	Ag	1634	1491	0.00
11	Ag	1631	1488	0.00
12	Ag	1551	1416	0.00
13	Ag	1533	1398	0.00
14	Ag	1527	1394	0.00
15	Ag	1480	1350	0.00
16	Ag	1401	1279	0.00
17	Ag	1244	1135	0.00
18	Ag	1154	1053	0.00
19	Ag	1149	1048	0.00
20	Ag	1112	1015	0.00
21	Ag	1081	986	0.00
22	Ag	953	870	0.00
23	Ag	535	488	0.00
24	Ag	384	350	0.00
25	Ag	233	213	0.00
26	Ag	142	129	0.00
27	Au	3221	2940	436.91
28	Au	3206	2925	162.02
29	Au	3183	2904	4.93
30	Au	3162	2885	0.03
31	Au	3152	2876	0.02
32	Au	1636	1493	14.57
33	Au	1446	1319	0.11
34	Au	1435	1310	0.71
35	Au	1403	1280	0.21
36	Au	1339	1222	0.00
37	Au	1131	1032	0.09
38	Au	1012	923	0.43
39	Au	877	801	0.64
40	Au	800	730	1.07
41	Au	784	715	4.99
42	Au	248	226	0.00
43	Au	150	137	0.00
44	Au	130	118	0.00
45	Au	49	45	0.00
46	Au	32	29	0.00
47	Bg	3221	2939	0.00
48	Bg	3194	2915	0.00
49	Bg	3171	2894	0.00
50	Bg	3155	2879	0.00
51	Bg	3152	2877	0.00
52	Bg	1636	1493	0.00
53	Bg	1446	1320	0.00
54	Bg	1430	1305	0.00
55	Bg	1424	1300	0.00
56	Bg	1370	1250	0.00
57	Bg	1323	1207	0.00
58	Bg	1078	984	0.00
59	Bg	942	859	0.00
60	Bg	828	756	0.00
61	Bg	788	719	0.00
62	Bg	247	226	0.00
63	Bg	163	149	0.00
64	Bg	102	93	0.00
65	Bg	80	73	0.00
66	Bu	3218	2936	175.77
67	Bu	3141	2867	126.95
68	Bu	3136	2862	344.32
69	Bu	3127	2854	54.36
70	Bu	3126	2853	11.19
71	Bu	3121	2848	5.66
72	Bu	1657	1512	16.26
73	Bu	1648	1504	2.63
74	Bu	1637	1494	2.06
75	Bu	1633	1490	1.01
76	Bu	1631	1488	0.29
77	Bu	1551	1416	6.71
78	Bu	1534	1399	1.33
79	Bu	1509	1377	1.20
80	Bu	1443	1316	0.92
81	Bu	1356	1238	0.26
82	Bu	1207	1101	6.07
83	Bu	1154	1053	0.20
84	Bu	1123	1025	0.58
85	Bu	1050	958	0.01
86	Bu	967	883	3.28
87	Bu	506	462	0.02
88	Bu	422	385	0.13
89	Bu	257	234	0.01
90	Bu	55	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70448.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 64284.1 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/CEP-121G

A	B	C
0.28318	0.00831	0.00820

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.772	0.000
C2	-0.000	-0.772	0.000
C3	-1.418	1.381	0.000
C4	1.418	-1.381	0.000
C5	-1.418	2.925	0.000
C6	1.418	-2.925	0.000
C7	-2.835	3.535	0.000
C8	2.835	-3.535	0.000
C9	-2.827	5.077	0.000
C10	2.827	-5.077	0.000
H11	0.546	1.131	0.873
H12	0.546	1.131	-0.873
H13	-0.546	-1.131	0.873
H14	-0.546	-1.131	-0.873
H15	-1.963	1.022	-0.873
H16	-1.963	1.022	0.873
H17	1.963	-1.022	-0.873
H18	1.963	-1.022	0.873
H19	-0.873	3.285	0.873
H20	-0.873	3.285	-0.873
H21	0.873	-3.285	0.873
H22	0.873	-3.285	-0.873
H23	-3.381	3.177	-0.873
H24	-3.381	3.177	0.873
H25	3.381	-3.177	-0.873
H26	3.381	-3.177	0.873
H27	-3.838	5.476	0.000
H28	-2.316	5.465	0.879
H29	-2.316	5.465	-0.879
H30	3.838	-5.476	0.000
H31	2.316	-5.465	0.879
H32	2.316	-5.465	-0.879

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		1.5434	1.5434	2.5779	2.5779	3.9589	3.9592	5.1562	5.1503	6.4958	1.0904	1.0904	2.1634	2.1634	2.1634	2.1634	2.7991	2.7991	2.8001	2.8001	4.2403	4.2403	4.2399	4.2399	5.2708	5.2708	6.0718	5.3069	5.3069	7.3328	6.7105	6.7105
C2	1.5434		2.5779	1.5434	3.9589	2.5779	5.1562	3.9592	6.4958	5.1503	2.1634	2.1634	1.0904	1.0904	2.7991	2.7991	2.1634	2.1634	4.2403	4.2403	2.8001	2.8001	5.2708	5.2708	4.2399	4.2399	7.3328	6.7105	6.7105	6.0718	5.3069	5.3069
C3	1.5434	2.5779		3.9590	1.5432	5.1558	2.5782	6.5008	3.9549	7.7282	2.1633	2.1633	2.7991	2.7991	1.0904	1.0904	4.2394	4.2394	2.1639	2.1639	5.2710	5.2710	2.7997	2.7997	6.6757	6.6757	4.7568	4.2725	4.2725	8.6403	7.8476	7.8476
C4	2.5779	1.5434	3.9590		5.1558	1.5432	6.5008	2.5782	7.7282	3.9549	2.7991	2.7991	2.1633	2.1633	4.2394	4.2394	1.0904	1.0904	5.2710	5.2710	2.1639	2.1639	6.6757	6.6757	2.7997	2.7997	8.6403	7.8476	7.8476	4.7568	4.2725	4.2725
C5	2.5779	3.9589	1.5432	5.1558		6.5003	1.5434	7.7340	2.5724	9.0575	2.7991	2.7991	4.2391	4.2391	2.1631	2.1631	5.2699	5.2699	1.0905	1.0905	6.6759	6.6759	2.1630	2.1630	7.8113	7.8113	3.5172	2.8341	2.8341	9.9097	9.2248	9.2248
C6	3.9589	2.5779	5.1558	1.5432	6.5003		7.7340	1.5434	9.0575	2.5724	4.2391	4.2391	2.7991	2.7991	5.2699	5.2699	2.1631	2.1631	6.6759	6.6759	1.0905	1.0905	7.8113	7.8113	2.1630	2.1630	9.9097	9.2248	9.2248	3.5172	2.8341	2.8341
C7	3.9592	5.1562	2.5782	6.5008	1.5434	7.7340		9.0632	1.5419	10.3064	4.2395	4.2395	5.2702	5.2702	2.7994	2.7994	6.6752	6.6752	2.1626	2.1626	7.8117	7.8117	1.0896	1.0896	9.1897	9.1897	2.1851	2.1834	2.1834	11.2135	10.4070	10.4070
C8	5.1562	3.9592	6.5008	2.5782	7.7340	1.5434	9.0632		10.3064	1.5419	5.2702	5.2702	4.2395	4.2395	6.6752	6.6752	2.7994	2.7994	7.8117	7.8117	2.1626	2.1626	9.1897	9.1897	1.0896	1.0896	11.2135	10.4070	10.4070	2.1851	2.1834	2.1834
C9	5.1503	6.4958	3.9549	7.7282	2.5724	9.0575	1.5419	10.3064		11.6215	5.2636	5.2636	6.6710	6.6710	4.2364	4.2364	7.8043	7.8043	2.7913	2.7913	9.1852	9.1852	2.1630	2.1630	10.3643	10.3643	1.0876	1.0882	1.0882	12.4817	11.7621	11.7621
C10	6.4958	5.1503	7.7282	3.9549	9.0575	2.5724	10.3064	1.5419	11.6215		6.6710	6.6710	5.2636	5.2636	7.8043	7.8043	4.2364	4.2364	9.1852	9.1852	2.7913	2.7913	10.3643	10.3643	2.1630	2.1630	12.4817	11.7621	11.7621	1.0876	1.0882	1.0882
H11	1.0904	2.1634	2.1633	2.7991	2.7991	4.2391	4.2395	5.2702	5.2636	6.6710		1.7463	2.5113	3.0588	3.0588	2.5113	3.1138	2.5780	2.5791	3.1147	4.4279	4.7598	4.7593	4.4275	5.4445	5.1570	6.2341	5.1935	5.4811	7.4337	6.8293	7.0504
H12	1.0904	2.1634	2.1633	2.7991	2.7991	4.2391	4.2395	5.2702	5.2636	6.6710	1.7463		3.0588	2.5113	2.5113	3.0588	2.5780	3.1138	3.1147	2.5791	4.7598	4.4279	4.4275	4.7593	5.1570	5.4445	6.2341	5.4811	5.1935	7.4337	7.0504	6.8293
H13	2.1634	1.0904	2.7991	2.1633	4.2391	2.7991	5.2702	4.2395	6.6710	5.2636	2.5113	3.0588		1.7463	3.1138	2.5780	3.0588	2.5113	4.4279	4.7598	2.5791	3.1147	5.4445	5.1570	4.7593	4.4275	7.4337	6.8293	7.0504	6.2341	5.1935	5.4811
H14	2.1634	1.0904	2.7991	2.1633	4.2391	2.7991	5.2702	4.2395	6.6710	5.2636	3.0588	2.5113	1.7463		2.5780	3.1138	2.5113	3.0588	4.7598	4.4279	3.1147	2.5791	5.1570	5.4445	4.4275	4.7593	7.4337	7.0504	6.8293	6.2341	5.4811	5.1935
H15	2.1634	2.7991	1.0904	4.2394	2.1631	5.2699	2.7994	6.6752	4.2364	7.8043	3.0588	2.5113	3.1138	2.5780		1.7463	4.4271	4.7591	3.0591	2.5117	5.4447	5.1571	2.5790	3.1144	6.7965	7.0172	4.9109	4.7887	4.4566	8.7552	7.9665	7.7715
H16	2.1634	2.7991	1.0904	4.2394	2.1631	5.2699	2.7994	6.6752	4.2364	7.8043	2.5113	3.0588	2.5780	3.1138	1.7463		4.7591	4.4271	2.5117	3.0591	5.1571	5.4447	3.1144	2.5790	7.0172	6.7965	4.9109	4.4566	4.7887	8.7552	7.7715	7.9665
H17	2.7991	2.1634	4.2394	1.0904	5.2699	2.1631	6.6752	2.7994	7.8043	4.2364	3.1138	2.5780	3.0588	2.5113	4.4271	4.7591		1.7463	5.4447	5.1571	3.0591	2.5117	6.7965	7.0172	2.5790	3.1144	8.7552	7.9665	7.7715	4.9109	4.7887	4.4566
H18	2.7991	2.1634	4.2394	1.0904	5.2699	2.1631	6.6752	2.7994	7.8043	4.2364	2.5780	3.1138	2.5113	3.0588	4.7591	4.4271	1.7463		5.1571	5.4447	2.5117	3.0591	7.0172	6.7965	3.1144	2.5790	8.7552	7.7715	7.9665	4.9109	4.4566	4.7887
H19	2.8001	4.2403	2.1639	5.2710	1.0905	6.6759	2.1626	7.8117	2.7913	9.1852	2.5791	3.1147	4.4279	4.7598	3.0591	2.5117	5.4447	5.1571		1.7464	6.7977	7.0185	3.0577	2.5103	7.9306	7.7361	3.7894	2.6144	3.1472	9.9858	9.3127	9.4761
H20	2.8001	4.2403	2.1639	5.2710	1.0905	6.6759	2.1626	7.8117	2.7913	9.1852	3.1147	2.5791	4.7598	4.4279	2.5117	3.0591	5.1571	5.4447	1.7464		7.0185	6.7977	2.5103	3.0577	7.7361	7.9306	3.7894	3.1472	2.6144	9.9858	9.4761	9.3127
H21	4.2403	2.8001	5.2710	2.1639	6.6759	1.0905	7.8117	2.1626	9.1852	2.7913	4.4279	4.7598	2.5791	3.1147	5.4447	5.1571	3.0591	2.5117	6.7977	7.0185		1.7464	7.9306	7.7361	3.0577	2.5103	9.9858	9.3127	9.4761	3.7894	2.6144	3.1472
H22	4.2403	2.8001	5.2710	2.1639	6.6759	1.0905	7.8117	2.1626	9.1852	2.7913	4.7598	4.4279	3.1147	2.5791	5.1571	5.4447	2.5117	3.0591	7.0185	6.7977	1.7464		7.7361	7.9306	2.5103	3.0577	9.9858	9.4761	9.3127	3.7894	3.1472	2.6144
H23	4.2399	5.2708	2.7997	6.6757	2.1630	7.8113	1.0896	9.1897	2.1630	10.3643	4.7593	4.4275	5.4445	5.1570	2.5790	3.1144	6.7965	7.0172	3.0577	2.5103	7.9306	7.7361		1.7454	9.2784	9.4411	2.5017	3.0721	2.5238	11.3029	10.4977	10.3505
H24	4.2399	5.2708	2.7997	6.6757	2.1630	7.8113	1.0896	9.1897	2.1630	10.3643	4.4275	4.7593	5.1570	5.4445	3.1144	2.5790	7.0172	6.7965	2.5103	3.0577	7.7361	7.9306	1.7454		9.4411	9.2784	2.5017	2.5238	3.0721	11.3029	10.3505	10.4977
H25	5.2708	4.2399	6.6757	2.7997	7.8113	2.1630	9.1897	1.0896	10.3643	2.1630	5.4445	5.1570	4.7593	4.4275	6.7965	7.0172	2.5790	3.1144	7.9306	7.7361	3.0577	2.5103	9.2784	9.4411		1.7454	11.3029	10.4977	10.3505	2.5017	3.0721	2.5238
H26	5.2708	4.2399	6.6757	2.7997	7.8113	2.1630	9.1897	1.0896	10.3643	2.1630	5.1570	5.4445	4.4275	4.7593	7.0172	6.7965	3.1144	2.5790	7.7361	7.9306	2.5103	3.0577	9.4411	9.2784	1.7454		11.3029	10.3505	10.4977	2.5017	2.5238	3.0721
H27	6.0718	7.3328	4.7568	8.6403	3.5172	9.9097	2.1851	11.2135	1.0876	12.4817	6.2341	6.2341	7.4337	7.4337	4.9109	4.9109	8.7552	8.7552	3.7894	3.7894	9.9858	9.9858	2.5017	2.5017	11.3029	11.3029		1.7580	1.7580	13.3750	12.5841	12.5841
H28	5.3069	6.7105	4.2725	7.8476	2.8341	9.2248	2.1834	10.4070	1.0882	11.7621	5.1935	5.4811	6.8293	7.0504	4.7887	4.4566	7.9665	7.7715	2.6144	3.1472	9.3127	9.4761	3.0721	2.5238	10.4977	10.3505	1.7580		1.7578	12.5841	11.8708	12.0002
H29	5.3069	6.7105	4.2725	7.8476	2.8341	9.2248	2.1834	10.4070	1.0882	11.7621	5.4811	5.1935	7.0504	6.8293	4.4566	4.7887	7.7715	7.9665	3.1472	2.6144	9.4761	9.3127	2.5238	3.0721	10.3505	10.4977	1.7580	1.7578		12.5841	12.0002	11.8708
H30	7.3328	6.0718	8.6403	4.7568	9.9097	3.5172	11.2135	2.1851	12.4817	1.0876	7.4337	7.4337	6.2341	6.2341	8.7552	8.7552	4.9109	4.9109	9.9858	9.9858	3.7894	3.7894	11.3029	11.3029	2.5017	2.5017	13.3750	12.5841	12.5841		1.7580	1.7580
H31	6.7105	5.3069	7.8476	4.2725	9.2248	2.8341	10.4070	2.1834	11.7621	1.0882	6.8293	7.0504	5.1935	5.4811	7.9665	7.7715	4.7887	4.4566	9.3127	9.4761	2.6144	3.1472	10.4977	10.3505	3.0721	2.5238	12.5841	11.8708	12.0002	1.7580		1.7578
H32	6.7105	5.3069	7.8476	4.2725	9.2248	2.8341	10.4070	2.1834	11.7621	1.0882	7.0504	6.8293	5.4811	5.1935	7.7715	7.9665	4.4566	4.7887	9.4761	9.3127	3.1472	2.6144	10.3505	10.4977	2.5238	3.0721	12.5841	12.0002	11.8708	1.7580	1.7578

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.261		C1	C2	H13	109.237
C1	C2	H14	109.237		C1	C3	C5	113.268
C1	C3	H15	109.240		C1	C3	H16	109.240
C2	C1	C3	113.261		C2	C1	H11	109.237
C2	C1	H12	109.237		C2	C4	C6	113.268
C2	C4	H17	109.240		C2	C4	H18	109.240
C3	C1	H11	109.236		C3	C1	H12	109.236
C3	C5	C7	113.292		C3	C5	H19	109.290
C3	C5	H20	109.290		C4	C2	H13	109.236
C4	C2	H14	109.236		C4	C6	C8	113.292
C4	C6	H21	109.290		C4	C6	H22	109.290
C5	C3	H15	109.230		C5	C3	H16	109.230
C5	C7	C9	112.974		C5	C7	H23	109.257
C5	C7	H24	109.257		C6	C4	H17	109.230
C6	C4	H18	109.230		C6	C8	C10	112.974
C6	C8	H25	109.257		C6	C8	H26	109.257
C7	C5	H19	109.169		C7	C5	H20	109.169
C7	C9	H27	111.232		C7	C9	H28	111.057
C7	C9	H29	111.057		C8	C6	H21	109.169
C8	C6	H22	109.169		C8	C10	H30	111.232
C8	C10	H31	111.057		C8	C10	H32	111.057
C9	C7	H23	109.356		C9	C7	H24	109.356
C10	C8	H25	109.356		C10	C8	H26	109.356
H11	C1	H12	106.405		H13	C2	H14	106.405
H15	C3	H16	106.402		H17	C4	H18	106.402
H19	C5	H20	106.399		H21	C6	H22	106.399
H23	C7	H24	106.430		H25	C8	H26	106.430
H27	C9	H28	107.797		H27	C9	H29	107.797
H28	C9	H29	107.739		H30	C10	H31	107.797
H30	C10	H32	107.797		H31	C10	H32	107.739

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.235
2	C	-0.235
3	C	-0.235
4	C	-0.235
5	C	-0.228
6	C	-0.228
7	C	-0.193
8	C	-0.193
9	C	-0.460
10	C	-0.460
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117
19	H	0.115
20	H	0.115
21	H	0.115
22	H	0.115
23	H	0.119
24	H	0.119
25	H	0.119
26	H	0.119
27	H	0.145
28	H	0.136
29	H	0.136
30	H	0.145
31	H	0.136
32	H	0.136

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 -70.125 0.053 0.000 y 0.053 -71.609 0.000 z 0.000 0.000 -67.914

Traceless   x y z x -0.364 0.053 0.000 y 0.053 -2.589 0.000 z 0.000 0.000 2.953

Polar 3z2-r2 5.905 x2-y2 1.483 xy 0.053 xz 0.000 yz 0.000

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

	x	y	z
x	16.263	-2.238	0.000
y	-2.238	18.567	0.000
z	0.000	0.000	14.470

<r²> (average value of r²) Ų

<r2>	1002.517
(<r2>)1/2	31.663