All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-393.810150
Energy at 298.15K	-393.833964
HF Energy	-393.363549
Nuclear repulsion energy	517.412486

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 B2PLYP=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	3150	2987	0.00
2	Ag	3075	2916	0.00
3	Ag	3064	2905	0.00
4	Ag	3052	2895	0.00
5	Ag	3048	2891	0.00
6	Ag	3045	2888	0.00
7	Ag	1562	1482	0.00
8	Ag	1552	1472	0.00
9	Ag	1541	1461	0.00
10	Ag	1537	1458	0.00
11	Ag	1533	1454	0.00
12	Ag	1460	1384	0.00
13	Ag	1446	1371	0.00
14	Ag	1438	1364	0.00
15	Ag	1385	1313	0.00
16	Ag	1305	1237	0.00
17	Ag	1179	1118	0.00
18	Ag	1096	1039	0.00
19	Ag	1093	1037	0.00
20	Ag	1059	1004	0.00
21	Ag	1039	985	0.00
22	Ag	913	866	0.00
23	Ag	509	482	0.00
24	Ag	364	345	0.00
25	Ag	225	214	0.00
26	Ag	135	128	0.00
27	Au	3147	2985	123.18
28	Au	3116	2955	203.82
29	Au	3102	2942	3.91
30	Au	3084	2925	0.13
31	Au	3073	2914	0.10
32	Au	1551	1471	11.92
33	Au	1370	1300	0.06
34	Au	1363	1292	0.74
35	Au	1327	1258	0.13
36	Au	1259	1194	0.02
37	Au	1073	1018	0.11
38	Au	951	902	0.52
39	Au	822	780	0.74
40	Au	754	715	1.32
41	Au	744	705	6.03
42	Au	257	243	0.00
43	Au	158	150	0.00
44	Au	133	126	0.00
45	Au	55	52	0.00
46	Au	32	31	0.00
47	Bg	3147	2984	0.00
48	Bg	3110	2949	0.00
49	Bg	3093	2933	0.00
50	Bg	3077	2918	0.00
51	Bg	3072	2913	0.00
52	Bg	1551	1471	0.00
53	Bg	1371	1300	0.00
54	Bg	1357	1287	0.00
55	Bg	1352	1282	0.00
56	Bg	1293	1226	0.00
57	Bg	1239	1175	0.00
58	Bg	1018	965	0.00
59	Bg	883	837	0.00
60	Bg	778	737	0.00
61	Bg	745	707	0.00
62	Bg	256	243	0.00
63	Bg	169	160	0.00
64	Bg	109	103	0.00
65	Bg	81	77	0.00
66	Bu	3150	2987	82.53
67	Bu	3075	2916	76.61
68	Bu	3065	2907	197.54
69	Bu	3058	2900	27.23
70	Bu	3048	2890	3.95
71	Bu	3046	2888	0.03
72	Bu	1565	1484	6.96
73	Bu	1558	1477	1.19
74	Bu	1546	1466	0.85
75	Bu	1537	1457	0.53
76	Bu	1533	1454	0.01
77	Bu	1460	1384	2.93
78	Bu	1446	1372	1.03
79	Bu	1417	1344	1.73
80	Bu	1346	1276	2.19
81	Bu	1262	1197	3.77
82	Bu	1139	1081	5.10
83	Bu	1097	1040	0.22
84	Bu	1073	1018	0.30
85	Bu	1011	958	0.02
86	Bu	923	876	3.32
87	Bu	480	455	0.03
88	Bu	405	384	0.14
89	Bu	244	231	0.02
90	Bu	54	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67700.6 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 64207.3 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 B2PLYP=FULL/6-31G*

A	B	C
0.28393	0.00844	0.00832

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.765	0.000
C2	-0.001	-0.765	0.000
C3	-1.403	1.374	0.000
C4	1.403	-1.374	0.000
C5	-1.403	2.904	0.000
C6	1.403	-2.904	0.000
C7	-2.807	3.513	0.000
C8	2.807	-3.513	0.000
C9	-2.796	5.042	0.000
C10	2.796	-5.042	0.000
H11	0.553	1.127	0.878
H12	0.553	1.127	-0.878
H13	-0.553	-1.127	0.878
H14	-0.553	-1.127	-0.878
H15	-1.955	1.012	-0.878
H16	-1.955	1.012	0.878
H17	1.955	-1.012	-0.878
H18	1.955	-1.012	0.878
H19	-0.852	3.267	0.878
H20	-0.852	3.267	-0.878
H21	0.852	-3.267	0.878
H22	0.852	-3.267	-0.878
H23	-3.357	3.150	-0.877
H24	-3.357	3.150	0.877
H25	3.357	-3.150	-0.877
H26	3.357	-3.150	0.877
H27	-3.811	5.450	0.000
H28	-2.280	5.431	0.883
H29	-2.280	5.431	-0.883
H30	3.811	-5.450	0.000
H31	2.280	-5.431	0.883
H32	2.280	-5.431	-0.883

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		1.5305	1.5305	2.5578	2.5589	3.9283	3.9288	5.1162	5.1103	6.4448	1.0980	1.0980	2.1580	2.1580	2.1578	2.1578	2.7830	2.7830	2.7854	2.7854	4.2138	4.2138	4.2114	4.2114	5.2310	5.2310	6.0397	5.2678	5.2678	7.2898	6.6605	6.6605
C2	1.5305		2.5578	1.5305	3.9283	2.5589	5.1162	3.9288	6.4448	5.1103	2.1580	2.1580	1.0980	1.0980	2.7830	2.7830	2.1578	2.1578	4.2138	4.2138	2.7854	2.7854	5.2310	5.2310	4.2114	4.2114	7.2898	6.6605	6.6605	6.0397	5.2678	5.2678
C3	1.5305	2.5578		3.9277	1.5302	5.1166	2.5584	6.4504	3.9234	7.6681	2.1581	2.1581	2.7834	2.7834	1.0980	1.0980	4.2116	4.2116	2.1583	2.1583	5.2343	5.2343	2.7826	2.7826	6.6256	6.6256	4.7338	4.2431	4.2431	8.5879	7.7878	7.7878
C4	2.5578	1.5305	3.9277		5.1166	1.5302	6.4504	2.5584	7.6681	3.9234	2.7834	2.7834	2.1581	2.1581	4.2116	4.2116	1.0980	1.0980	5.2343	5.2343	2.1583	2.1583	6.6256	6.6256	2.7826	2.7826	8.5879	7.7878	7.7878	4.7338	4.2431	4.2431
C5	2.5589	3.9283	1.5302	5.1166		6.4511	1.5302	7.6750	2.5515	8.9876	2.7850	2.7850	4.2123	4.2123	2.1576	2.1576	5.2329	5.2329	1.0981	1.0981	6.6291	6.6291	2.1560	2.1560	7.7516	7.7516	3.5040	2.8162	2.8162	9.8477	9.1552	9.1552
C6	3.9283	2.5589	5.1166	1.5302	6.4511		7.6750	1.5302	8.9876	2.5515	4.2123	4.2123	2.7850	2.7850	5.2329	5.2329	2.1576	2.1576	6.6291	6.6291	1.0981	1.0981	7.7516	7.7516	2.1560	2.1560	9.8477	9.1552	9.1552	3.5040	2.8162	2.8162
C7	3.9288	5.1162	2.5584	6.4504	1.5302	7.6750		8.9933	1.5289	10.2265	4.2135	4.2135	5.2323	5.2323	2.7840	2.7840	6.6272	6.6272	2.1572	2.1572	7.7543	7.7543	1.0970	1.0970	9.1194	9.1194	2.1816	2.1762	2.1762	11.1413	10.3269	10.3269
C8	5.1162	3.9288	6.4504	2.5584	7.6750	1.5302	8.9933		10.2265	1.5289	5.2323	5.2323	4.2135	4.2135	6.6272	6.6272	2.7840	2.7840	7.7543	7.7543	2.1572	2.1572	9.1194	9.1194	1.0970	1.0970	11.1413	10.3269	10.3269	2.1816	2.1762	2.1762
C9	5.1103	6.4448	3.9234	7.6681	2.5515	8.9876	1.5289	10.2265		11.5308	5.2265	5.2265	6.6222	6.6222	4.2091	4.2091	7.7455	7.7455	2.7750	2.7750	9.1171	9.1171	2.1590	2.1590	10.2833	10.2833	1.0938	1.0946	1.0946	12.3988	11.6714	11.6714
C10	6.4448	5.1103	7.6681	3.9234	8.9876	2.5515	10.2265	1.5289	11.5308		6.6222	6.6222	5.2265	5.2265	7.7455	7.7455	4.2091	4.2091	9.1171	9.1171	2.7750	2.7750	10.2833	10.2833	2.1590	2.1590	12.3988	11.6714	11.6714	1.0938	1.0946	1.0946
H11	1.0980	2.1580	2.1581	2.7834	2.7850	4.2123	4.2135	5.2323	5.2265	6.6222		1.7555	2.5102	3.0631	3.0630	2.5101	3.1017	2.5572	2.5604	3.1044	4.4042	4.7412	4.7395	4.4027	5.4070	5.1143	6.2052	5.1526	5.4452	7.3915	6.7810	7.0059
H12	1.0980	2.1580	2.1581	2.7834	2.7850	4.2123	4.2135	5.2323	5.2265	6.6222	1.7555		3.0631	2.5102	2.5101	3.0630	2.5572	3.1017	3.1044	2.5604	4.7412	4.4042	4.4027	4.7395	5.1143	5.4070	6.2052	5.4452	5.1526	7.3915	7.0059	6.7810
H13	2.1580	1.0980	2.7834	2.1581	4.2123	2.7850	5.2323	4.2135	6.6222	5.2265	2.5102	3.0631		1.7555	3.1017	2.5572	3.0630	2.5101	4.4042	4.7412	2.5604	3.1044	5.4070	5.1143	4.7395	4.4027	7.3915	6.7810	7.0059	6.2052	5.1526	5.4452
H14	2.1580	1.0980	2.7834	2.1581	4.2123	2.7850	5.2323	4.2135	6.6222	5.2265	3.0631	2.5102	1.7555		2.5572	3.1017	2.5101	3.0630	4.7412	4.4042	3.1044	2.5604	5.1143	5.4070	4.4027	4.7395	7.3915	7.0059	6.7810	6.2052	5.4452	5.1526
H15	2.1578	2.7830	1.0980	4.2116	2.1576	5.2329	2.7840	6.6272	4.2091	7.7455	3.0630	2.5101	3.1017	2.5572		1.7554	4.4022	4.7392	3.0632	2.5104	5.4103	5.1176	2.5571	3.1013	6.7483	6.9727	4.8896	4.7676	4.4304	8.7046	7.9084	7.7098
H16	2.1578	2.7830	1.0980	4.2116	2.1576	5.2329	2.7840	6.6272	4.2091	7.7455	2.5101	3.0630	2.5572	3.1017	1.7554		4.7392	4.4022	2.5104	3.0632	5.1176	5.4103	3.1013	2.5571	6.9727	6.7483	4.8896	4.4304	4.7676	8.7046	7.7098	7.9084
H17	2.7830	2.1578	4.2116	1.0980	5.2329	2.1576	6.6272	2.7840	7.7455	4.2091	3.1017	2.5572	3.0630	2.5101	4.4022	4.7392		1.7554	5.4103	5.1176	3.0632	2.5104	6.7483	6.9727	2.5571	3.1013	8.7046	7.9084	7.7098	4.8896	4.7676	4.4304
H18	2.7830	2.1578	4.2116	1.0980	5.2329	2.1576	6.6272	2.7840	7.7455	4.2091	2.5572	3.1017	2.5101	3.0630	4.7392	4.4022	1.7554		5.1176	5.4103	2.5104	3.0632	6.9727	6.7483	3.1013	2.5571	8.7046	7.7098	7.9084	4.8896	4.4304	4.7676
H19	2.7854	4.2138	2.1583	5.2343	1.0981	6.6291	2.1572	7.7543	2.7750	9.1171	2.5604	3.1044	4.4042	4.7412	3.0632	2.5104	5.4103	5.1176		1.7554	6.7531	6.9776	3.0610	2.5081	7.8728	7.6747	3.7804	2.5922	3.1338	9.9247	9.2447	9.4109
H20	2.7854	4.2138	2.1583	5.2343	1.0981	6.6291	2.1572	7.7543	2.7750	9.1171	3.1044	2.5604	4.7412	4.4042	2.5104	3.0632	5.1176	5.4103	1.7554		6.9776	6.7531	2.5081	3.0610	7.6747	7.8728	3.7804	3.1338	2.5922	9.9247	9.4109	9.2447
H21	4.2138	2.7854	5.2343	2.1583	6.6291	1.0981	7.7543	2.1572	9.1171	2.7750	4.4042	4.7412	2.5604	3.1044	5.4103	5.1176	3.0632	2.5104	6.7531	6.9776		1.7554	7.8728	7.6747	3.0610	2.5081	9.9247	9.2447	9.4109	3.7804	2.5922	3.1338
H22	4.2138	2.7854	5.2343	2.1583	6.6291	1.0981	7.7543	2.1572	9.1171	2.7750	4.7412	4.4042	3.1044	2.5604	5.1176	5.4103	2.5104	3.0632	6.9776	6.7531	1.7554		7.6747	7.8728	2.5081	3.0610	9.9247	9.4109	9.2447	3.7804	3.1338	2.5922
H23	4.2114	5.2310	2.7826	6.6256	2.1560	7.7516	1.0970	9.1194	2.1590	10.2833	4.7395	4.4027	5.4070	5.1143	2.5571	3.1013	6.7483	6.9727	3.0610	2.5081	7.8728	7.6747		1.7542	9.2075	9.3731	2.5024	3.0756	2.5219	11.2300	10.4167	10.2669
H24	4.2114	5.2310	2.7826	6.6256	2.1560	7.7516	1.0970	9.1194	2.1590	10.2833	4.4027	4.7395	5.1143	5.4070	3.1013	2.5571	6.9727	6.7483	2.5081	3.0610	7.6747	7.8728	1.7542		9.3731	9.2075	2.5024	2.5219	3.0756	11.2300	10.2669	10.4167
H25	5.2310	4.2114	6.6256	2.7826	7.7516	2.1560	9.1194	1.0970	10.2833	2.1590	5.4070	5.1143	4.7395	4.4027	6.7483	6.9727	2.5571	3.1013	7.8728	7.6747	3.0610	2.5081	9.2075	9.3731		1.7542	11.2300	10.4167	10.2669	2.5024	3.0756	2.5219
H26	5.2310	4.2114	6.6256	2.7826	7.7516	2.1560	9.1194	1.0970	10.2833	2.1590	5.1143	5.4070	4.4027	4.7395	6.9727	6.7483	3.1013	2.5571	7.6747	7.8728	2.5081	3.0610	9.3731	9.2075	1.7542		11.2300	10.2669	10.4167	2.5024	2.5219	3.0756
H27	6.0397	7.2898	4.7338	8.5879	3.5040	9.8477	2.1816	11.1413	1.0938	12.3988	6.2052	6.2052	7.3915	7.3915	4.8896	4.8896	8.7046	8.7046	3.7804	3.7804	9.9247	9.9247	2.5024	2.5024	11.2300	11.2300		1.7680	1.7680	13.3002	12.5005	12.5005
H28	5.2678	6.6605	4.2431	7.7878	2.8162	9.1552	2.1762	10.3269	1.0946	11.6714	5.1526	5.4452	6.7810	7.0059	4.7676	4.4304	7.9084	7.7098	2.5922	3.1338	9.2447	9.4109	3.0756	2.5219	10.4167	10.2669	1.7680		1.7666	12.5005	11.7797	11.9114
H29	5.2678	6.6605	4.2431	7.7878	2.8162	9.1552	2.1762	10.3269	1.0946	11.6714	5.4452	5.1526	7.0059	6.7810	4.4304	4.7676	7.7098	7.9084	3.1338	2.5922	9.4109	9.2447	2.5219	3.0756	10.2669	10.4167	1.7680	1.7666		12.5005	11.9114	11.7797
H30	7.2898	6.0397	8.5879	4.7338	9.8477	3.5040	11.1413	2.1816	12.3988	1.0938	7.3915	7.3915	6.2052	6.2052	8.7046	8.7046	4.8896	4.8896	9.9247	9.9247	3.7804	3.7804	11.2300	11.2300	2.5024	2.5024	13.3002	12.5005	12.5005		1.7680	1.7680
H31	6.6605	5.2678	7.7878	4.2431	9.1552	2.8162	10.3269	2.1762	11.6714	1.0946	6.7810	7.0059	5.1526	5.4452	7.9084	7.7098	4.7676	4.4304	9.2447	9.4109	2.5922	3.1338	10.4167	10.2669	3.0756	2.5219	12.5005	11.7797	11.9114	1.7680		1.7666
H32	6.6605	5.2678	7.7878	4.2431	9.1552	2.8162	10.3269	2.1762	11.6714	1.0946	7.0059	6.7810	5.4452	5.1526	7.7098	7.9084	4.4304	4.7676	9.4109	9.2447	3.1338	2.5922	10.2669	10.4167	2.5219	3.0756	12.5005	11.9114	11.7797	1.7680	1.7666

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.358		C1	C2	H13	109.268
C1	C2	H14	109.268		C1	C3	C5	113.447
C1	C3	H15	109.252		C1	C3	H16	109.252
C2	C1	C3	113.358		C2	C1	H11	109.268
C2	C1	H12	109.268		C2	C4	C6	113.447
C2	C4	H17	109.252		C2	C4	H18	109.252
C3	C1	H11	109.274		C3	C1	H12	109.274
C3	C5	C7	113.432		C3	C5	H19	109.298
C3	C5	H20	109.298		C4	C2	H13	109.274
C4	C2	H14	109.274		C4	C6	C8	113.432
C4	C6	H21	109.298		C4	C6	H22	109.298
C5	C3	H15	109.249		C5	C3	H16	109.249
C5	C7	C9	113.034		C5	C7	H23	109.188
C5	C7	H24	109.188		C6	C4	H17	109.249
C6	C4	H18	109.249		C6	C8	C10	113.034
C6	C8	H25	109.188		C6	C8	H26	109.188
C7	C5	H19	109.216		C7	C5	H20	109.216
C7	C9	H27	111.485		C7	C9	H28	111.008
C7	C9	H29	111.008		C8	C6	H21	109.216
C8	C6	H22	109.216		C8	C10	H30	111.485
C8	C10	H31	111.008		C8	C10	H32	111.008
C9	C7	H23	109.513		C9	C7	H24	109.513
C10	C8	H25	109.513		C10	C8	H26	109.513
H11	C1	H12	106.146		H13	C2	H14	106.146
H15	C3	H16	106.133		H17	C4	H18	106.133
H19	C5	H20	106.121		H21	C6	H22	106.121
H23	C7	H24	106.173		H25	C8	H26	106.173
H27	C9	H28	107.783		H27	C9	H29	107.783
H28	C9	H29	107.602		H30	C10	H31	107.783
H30	C10	H32	107.783		H31	C10	H32	107.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability