All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-391.989098
Energy at 298.15K	-392.013056
HF Energy	-391.989098
Nuclear repulsion energy	516.288811

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 M06-2X/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	3109	2980	0.00
2	Ag	3049	2923	0.00
3	Ag	3040	2915	0.00
4	Ag	3037	2912	0.00
5	Ag	3032	2907	0.00
6	Ag	3030	2905	0.00
7	Ag	1573	1508	0.00
8	Ag	1563	1499	0.00
9	Ag	1554	1489	0.00
10	Ag	1550	1486	0.00
11	Ag	1545	1481	0.00
12	Ag	1461	1401	0.00
13	Ag	1414	1355	0.00
14	Ag	1404	1346	0.00
15	Ag	1384	1327	0.00
16	Ag	1319	1265	0.00
17	Ag	1172	1123	0.00
18	Ag	1086	1041	0.00
19	Ag	1082	1037	0.00
20	Ag	1048	1005	0.00
21	Ag	1021	979	0.00
22	Ag	907	869	0.00
23	Ag	515	494	0.00
24	Ag	370	355	0.00
25	Ag	226	216	0.00
26	Ag	138	132	0.00
27	Au	3115	2986	139.59
28	Au	3105	2977	31.77
29	Au	3089	2962	0.20
30	Au	3073	2946	0.05
31	Au	3061	2935	0.06
32	Au	1562	1498	19.60
33	Au	1376	1320	0.06
34	Au	1367	1311	0.74
35	Au	1333	1278	0.06
36	Au	1260	1208	0.18
37	Au	1097	1052	0.47
38	Au	967	927	1.27
39	Au	833	799	1.65
40	Au	767	735	2.93
41	Au	757	726	11.93
42	Au	238	228	0.00
43	Au	168	161	0.00
44	Au	132	126	0.00
45	Au	84	80	0.00
46	Au	16	16	0.00
47	Bg	3115	2986	0.00
48	Bg	3098	2970	0.00
49	Bg	3081	2954	0.00
50	Bg	3066	2939	0.00
51	Bg	3059	2932	0.00
52	Bg	1562	1498	0.00
53	Bg	1378	1321	0.00
54	Bg	1362	1306	0.00
55	Bg	1357	1301	0.00
56	Bg	1298	1244	0.00
57	Bg	1235	1184	0.00
58	Bg	1036	994	0.00
59	Bg	897	860	0.00
60	Bg	792	759	0.00
61	Bg	759	728	0.00
62	Bg	236	226	0.00
63	Bg	171	164	0.00
64	Bg	125	120	0.00
65	Bg	73	70	0.00
66	Bu	3109	2980	48.38
67	Bu	3050	2924	135.51
68	Bu	3045	2919	5.42
69	Bu	3037	2912	31.73
70	Bu	3035	2910	0.59
71	Bu	3030	2905	0.10
72	Bu	1573	1508	24.34
73	Bu	1568	1503	4.31
74	Bu	1558	1494	1.17
75	Bu	1549	1485	0.06
76	Bu	1545	1481	0.03
77	Bu	1461	1401	12.74
78	Bu	1412	1354	0.52
79	Bu	1403	1345	2.19
80	Bu	1355	1299	0.12
81	Bu	1280	1227	4.69
82	Bu	1140	1093	23.97
83	Bu	1085	1040	0.25
84	Bu	1057	1014	0.20
85	Bu	993	952	0.18
86	Bu	921	883	6.19
87	Bu	488	468	0.10
88	Bu	408	392	0.16
89	Bu	247	237	0.06
90	Bu	58	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67565.8 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 64775.3 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 M06-2X/3-21G

A	B	C
0.27757	0.00844	0.00832

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.770	0.000
C2	0.003	-0.770	0.000
C3	-1.428	1.353	0.000
C4	1.428	-1.353	0.000
C5	-1.428	2.894	0.000
C6	1.428	-2.894	0.000
C7	-2.852	3.482	0.000
C8	2.852	-3.482	0.000
C9	-2.829	5.023	0.000
C10	2.829	-5.023	0.000
H11	0.538	1.134	0.885
H12	0.538	1.134	-0.885
H13	-0.538	-1.134	0.885
H14	-0.538	-1.134	-0.885
H15	-1.970	0.991	-0.885
H16	-1.970	0.991	0.885
H17	1.970	-0.991	-0.885
H18	1.970	-0.991	0.885
H19	-0.886	3.256	0.885
H20	-0.886	3.256	-0.885
H21	0.886	-3.256	0.885
H22	0.886	-3.256	-0.885
H23	-3.392	3.119	-0.884
H24	-3.392	3.119	0.884
H25	3.392	-3.119	-0.884
H26	3.392	-3.119	0.884
H27	-3.842	5.437	0.000
H28	-2.304	5.395	0.887
H29	-2.304	5.395	-0.887
H30	3.842	-5.437	0.000
H31	2.304	-5.395	0.887
H32	2.304	-5.395	-0.887

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		1.5404	1.5402	2.5609	2.5575	3.9335	3.9336	5.1221	5.1065	6.4487	1.0988	1.0988	2.1666	2.1666	2.1680	2.1680	2.7886	2.7886	2.7822	2.7822	4.2169	4.2169	4.2165	4.2165	5.2371	5.2371	6.0431	5.2410	5.2410	7.3017	6.6420	6.6420
C2	1.5404		2.5609	1.5402	3.9335	2.5575	5.1221	3.9336	6.4487	5.1065	2.1666	2.1666	1.0988	1.0988	2.7886	2.7886	2.1680	2.1680	4.2169	4.2169	2.7822	2.7822	5.2371	5.2371	4.2165	4.2165	7.3017	6.6420	6.6420	6.0431	5.2410	5.2410
C3	1.5402	2.5609		3.9355	1.5403	5.1184	2.5612	6.4581	3.9282	7.6674	2.1673	2.1673	2.7859	2.7859	1.0987	1.0987	4.2222	4.2222	2.1670	2.1670	5.2330	5.2330	2.7841	2.7841	6.6342	6.6342	4.7437	4.2292	4.2292	8.5959	7.7624	7.7624
C4	2.5609	1.5402	3.9355		5.1184	1.5403	6.4581	2.5612	7.6674	3.9282	2.7859	2.7859	2.1673	2.1673	4.2222	4.2222	1.0987	1.0987	5.2330	5.2330	2.1670	2.1670	6.6342	6.6342	2.7841	2.7841	8.5959	7.7624	7.7624	4.7437	4.2292	4.2292
C5	2.5575	3.9335	1.5403	5.1184		6.4540	1.5405	7.6796	2.5491	8.9892	2.7832	2.7832	4.2185	4.2185	2.1670	2.1670	5.2365	5.2365	1.0988	1.0988	6.6299	6.6299	2.1645	2.1645	7.7564	7.7564	3.5064	2.7945	2.7945	9.8580	9.1332	9.1332
C6	3.9335	2.5575	5.1184	1.5403	6.4540		7.6796	1.5405	8.9892	2.5491	4.2185	4.2185	2.7832	2.7832	5.2365	5.2365	2.1670	2.1670	6.6299	6.6299	1.0988	1.0988	7.7564	7.7564	2.1645	2.1645	9.8580	9.1332	9.1332	3.5064	2.7945	2.7945
C7	3.9336	5.1221	2.5612	6.4581	1.5405	7.6796		9.0025	1.5410	10.2286	4.2178	4.2178	5.2390	5.2390	2.7873	2.7873	6.6365	6.6365	2.1673	2.1673	7.7564	7.7564	1.0974	1.0974	9.1290	9.1290	2.1911	2.1779	2.1779	11.1521	10.3042	10.3042
C8	5.1221	3.9336	6.4581	2.5612	7.6796	1.5405	9.0025		10.2286	1.5410	5.2390	5.2390	4.2178	4.2178	6.6365	6.6365	2.7873	2.7873	7.7564	7.7564	2.1673	2.1673	9.1290	9.1290	1.0974	1.0974	11.1521	10.3042	10.3042	2.1911	2.1779	2.1779
C9	5.1065	6.4487	3.9282	7.6674	2.5491	8.9892	1.5410	10.2286		11.5305	5.2200	5.2200	6.6290	6.6290	4.2168	4.2168	7.7450	7.7450	2.7715	2.7715	9.1176	9.1176	2.1735	2.1735	10.2846	10.2846	1.0941	1.0955	1.0955	12.4067	11.6479	11.6479
C10	6.4487	5.1065	7.6674	3.9282	8.9892	2.5491	10.2286	1.5410	11.5305		6.6290	6.6290	5.2200	5.2200	7.7450	7.7450	4.2168	4.2168	9.1176	9.1176	2.7715	2.7715	10.2846	10.2846	2.1735	2.1735	12.4067	11.6479	11.6479	1.0941	1.0955	1.0955
H11	1.0988	2.1666	2.1673	2.7859	2.7832	4.2185	4.2178	5.2390	5.2200	6.6290		1.7692	2.5099	3.0708	3.0724	2.5118	3.1138	2.5622	2.5556	3.1082	4.4034	4.7455	4.7442	4.4023	5.4180	5.1213	6.2037	5.1218	5.4195	7.4079	6.7633	6.9914
H12	1.0988	2.1666	2.1673	2.7859	2.7832	4.2185	4.2178	5.2390	5.2200	6.6290	1.7692		3.0708	2.5099	2.5118	3.0724	2.5622	3.1138	3.1082	2.5556	4.7455	4.4034	4.4023	4.7442	5.1213	5.4180	6.2037	5.4195	5.1218	7.4079	6.9914	6.7633
H13	2.1666	1.0988	2.7859	2.1673	4.2185	2.7832	5.2390	4.2178	6.6290	5.2200	2.5099	3.0708		1.7692	3.1138	2.5622	3.0724	2.5118	4.4034	4.7455	2.5556	3.1082	5.4180	5.1213	4.7442	4.4023	7.4079	6.7633	6.9914	6.2037	5.1218	5.4195
H14	2.1666	1.0988	2.7859	2.1673	4.2185	2.7832	5.2390	4.2178	6.6290	5.2200	3.0708	2.5099	1.7692		2.5622	3.1138	2.5118	3.0724	4.7455	4.4034	3.1082	2.5556	5.1213	5.4180	4.4023	4.7442	7.4079	6.9914	6.7633	6.2037	5.4195	5.1218
H15	2.1680	2.7886	1.0987	4.2222	2.1670	5.2365	2.7873	6.6365	4.2168	7.7450	3.0724	2.5118	3.1138	2.5622		1.7696	4.4100	4.7518	3.0715	2.5107	5.4151	5.1178	2.5591	3.1107	6.7552	6.9829	4.9048	4.7586	4.4165	8.7110	7.8856	7.6840
H16	2.1680	2.7886	1.0987	4.2222	2.1670	5.2365	2.7873	6.6365	4.2168	7.7450	2.5118	3.0724	2.5622	3.1138	1.7696		4.7518	4.4100	2.5107	3.0715	5.1178	5.4151	3.1107	2.5591	6.9829	6.7552	4.9048	4.4165	4.7586	8.7110	7.6840	7.8856
H17	2.7886	2.1680	4.2222	1.0987	5.2365	2.1670	6.6365	2.7873	7.7450	4.2168	3.1138	2.5622	3.0724	2.5118	4.4100	4.7518		1.7696	5.4151	5.1178	3.0715	2.5107	6.7552	6.9829	2.5591	3.1107	8.7110	7.8856	7.6840	4.9048	4.7586	4.4165
H18	2.7886	2.1680	4.2222	1.0987	5.2365	2.1670	6.6365	2.7873	7.7450	4.2168	2.5622	3.1138	2.5118	3.0724	4.7518	4.4100	1.7696		5.1178	5.4151	2.5107	3.0715	6.9829	6.7552	3.1107	2.5591	8.7110	7.6840	7.8856	4.9048	4.4165	4.7586
H19	2.7822	4.2169	2.1670	5.2330	1.0988	6.6299	2.1673	7.7564	2.7715	9.1176	2.5556	3.1082	4.4034	4.7455	3.0715	2.5107	5.4151	5.1178		1.7690	6.7486	6.9766	3.0694	2.5089	7.8779	7.6769	3.7785	2.5662	3.1182	9.9351	9.2201	9.3888
H20	2.7822	4.2169	2.1670	5.2330	1.0988	6.6299	2.1673	7.7564	2.7715	9.1176	3.1082	2.5556	4.7455	4.4034	2.5107	3.0715	5.1178	5.4151	1.7690		6.9766	6.7486	2.5089	3.0694	7.6769	7.8779	3.7785	3.1182	2.5662	9.9351	9.3888	9.2201
H21	4.2169	2.7822	5.2330	2.1670	6.6299	1.0988	7.7564	2.1673	9.1176	2.7715	4.4034	4.7455	2.5556	3.1082	5.4151	5.1178	3.0715	2.5107	6.7486	6.9766		1.7690	7.8779	7.6769	3.0694	2.5089	9.9351	9.2201	9.3888	3.7785	2.5662	3.1182
H22	4.2169	2.7822	5.2330	2.1670	6.6299	1.0988	7.7564	2.1673	9.1176	2.7715	4.7455	4.4034	3.1082	2.5556	5.1178	5.4151	2.5107	3.0715	6.9766	6.7486	1.7690		7.6769	7.8779	2.5089	3.0694	9.9351	9.3888	9.2201	3.7785	3.1182	2.5662
H23	4.2165	5.2371	2.7841	6.6342	2.1645	7.7564	1.0974	9.1290	2.1735	10.2846	4.7442	4.4023	5.4180	5.1213	2.5591	3.1107	6.7552	6.9829	3.0694	2.5089	7.8779	7.6769		1.7674	9.2150	9.3830	2.5216	3.0816	2.5223	11.2387	10.3950	10.2431
H24	4.2165	5.2371	2.7841	6.6342	2.1645	7.7564	1.0974	9.1290	2.1735	10.2846	4.4023	4.7442	5.1213	5.4180	3.1107	2.5591	6.9829	6.7552	2.5089	3.0694	7.6769	7.8779	1.7674		9.3830	9.2150	2.5216	2.5223	3.0816	11.2387	10.2431	10.3950
H25	5.2371	4.2165	6.6342	2.7841	7.7564	2.1645	9.1290	1.0974	10.2846	2.1735	5.4180	5.1213	4.7442	4.4023	6.7552	6.9829	2.5591	3.1107	7.8779	7.6769	3.0694	2.5089	9.2150	9.3830		1.7674	11.2387	10.3950	10.2431	2.5216	3.0816	2.5223
H26	5.2371	4.2165	6.6342	2.7841	7.7564	2.1645	9.1290	1.0974	10.2846	2.1735	5.1213	5.4180	4.4023	4.7442	6.9829	6.7552	3.1107	2.5591	7.6769	7.8779	2.5089	3.0694	9.3830	9.2150	1.7674		11.2387	10.2431	10.3950	2.5216	2.5223	3.0816
H27	6.0431	7.3017	4.7437	8.5959	3.5064	9.8580	2.1911	11.1521	1.0941	12.4067	6.2037	6.2037	7.4079	7.4079	4.9048	4.9048	8.7110	8.7110	3.7785	3.7785	9.9351	9.9351	2.5216	2.5216	11.2387	11.2387		1.7758	1.7758	13.3152	12.4857	12.4857
H28	5.2410	6.6420	4.2292	7.7624	2.7945	9.1332	2.1779	10.3042	1.0955	11.6479	5.1218	5.4195	6.7633	6.9914	4.7586	4.4165	7.8856	7.6840	2.5662	3.1182	9.2201	9.3888	3.0816	2.5223	10.3950	10.2431	1.7758		1.7737	12.4857	11.7324	11.8657
H29	5.2410	6.6420	4.2292	7.7624	2.7945	9.1332	2.1779	10.3042	1.0955	11.6479	5.4195	5.1218	6.9914	6.7633	4.4165	4.7586	7.6840	7.8856	3.1182	2.5662	9.3888	9.2201	2.5223	3.0816	10.2431	10.3950	1.7758	1.7737		12.4857	11.8657	11.7324
H30	7.3017	6.0431	8.5959	4.7437	9.8580	3.5064	11.1521	2.1911	12.4067	1.0941	7.4079	7.4079	6.2037	6.2037	8.7110	8.7110	4.9048	4.9048	9.9351	9.9351	3.7785	3.7785	11.2387	11.2387	2.5216	2.5216	13.3152	12.4857	12.4857		1.7758	1.7758
H31	6.6420	5.2410	7.7624	4.2292	9.1332	2.7945	10.3042	2.1779	11.6479	1.0955	6.7633	6.9914	5.1218	5.4195	7.8856	7.6840	4.7586	4.4165	9.2201	9.3888	2.5662	3.1182	10.3950	10.2431	3.0816	2.5223	12.4857	11.7324	11.8657	1.7758		1.7737
H32	6.6420	5.2410	7.7624	4.2292	9.1332	2.7945	10.3042	2.1779	11.6479	1.0955	6.9914	6.7633	5.4195	5.1218	7.6840	7.8856	4.4165	4.7586	9.3888	9.2201	3.1182	2.5662	10.2431	10.3950	2.5223	3.0816	12.4857	11.8657	11.7324	1.7758	1.7737

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.467		C1	C2	H13	109.209
C1	C2	H14	109.209		C1	C3	C5	112.246
C1	C3	H15	109.338		C1	C3	H16	109.338
C2	C1	C3	112.467		C2	C1	H11	109.209
C2	C1	H12	109.209		C2	C4	C6	112.246
C2	C4	H17	109.338		C2	C4	H18	109.338
C3	C1	H11	109.289		C3	C1	H12	109.289
C3	C5	C7	112.474		C3	C5	H19	109.246
C3	C5	H20	109.246		C4	C2	H13	109.289
C4	C2	H14	109.289		C4	C6	C8	112.474
C4	C6	H21	109.246		C4	C6	H22	109.246
C5	C3	H15	109.258		C5	C3	H16	109.258
C5	C7	C9	111.631		C5	C7	H23	109.126
C5	C7	H24	109.126		C6	C4	H17	109.258
C6	C4	H18	109.258		C6	C8	C10	111.631
C6	C8	H25	109.126		C6	C8	H26	109.126
C7	C5	H19	109.261		C7	C5	H20	109.261
C7	C9	H27	111.378		C7	C9	H28	110.246
C7	C9	H29	110.246		C8	C6	H21	109.261
C8	C6	H22	109.261		C8	C10	H30	111.378
C8	C10	H31	110.246		C8	C10	H32	110.246
C9	C7	H23	109.790		C9	C7	H24	109.790
C10	C8	H25	109.790		C10	C8	H26	109.790
H11	C1	H12	107.239		H13	C2	H14	107.239
H15	C3	H16	107.277		H17	C4	H18	107.277
H19	C5	H20	107.213		H21	C6	H22	107.213
H23	C7	H24	107.272		H25	C8	H26	107.272
H27	C9	H28	108.388		H27	C9	H29	108.388
H28	C9	H29	108.102		H30	C10	H31	108.388
H30	C10	H32	108.388		H31	C10	H32	108.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.381
2	C	-0.381
3	C	-0.382
4	C	-0.382
5	C	-0.375
6	C	-0.375
7	C	-0.405
8	C	-0.405
9	C	-0.568
10	C	-0.568
11	H	0.191
12	H	0.191
13	H	0.191
14	H	0.191
15	H	0.191
16	H	0.191
17	H	0.191
18	H	0.191
19	H	0.190
20	H	0.190
21	H	0.190
22	H	0.190
23	H	0.194
24	H	0.194
25	H	0.194
26	H	0.194
27	H	0.194
28	H	0.192
29	H	0.192
30	H	0.194
31	H	0.192
32	H	0.192

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 -68.851 0.018 0.000 y 0.018 -69.592 0.000 z 0.000 0.000 -67.484

Traceless   x y z x -0.312 0.018 0.000 y 0.018 -1.425 0.000 z 0.000 0.000 1.738

Polar 3z2-r2 3.475 x2-y2 0.742 xy 0.018 xz 0.000 yz 0.000

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

	x	y	z
x	14.953	-2.664	0.000
y	-2.664	17.592	0.000
z	0.000	0.000	13.074

<r²> (average value of r²) Ų

<r2>	1261.573
(<r2>)1/2	35.519