All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-393.840494
Energy at 298.15K	-393.864281
HF Energy	-393.840494
Nuclear repulsion energy	518.438035

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 PBE1PBE/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	3147	2999	0.00
2	Ag	3064	2921	0.00
3	Ag	3054	2911	0.00
4	Ag	3043	2901	0.00
5	Ag	3038	2896	0.00
6	Ag	3036	2894	0.00
7	Ag	1538	1466	0.00
8	Ag	1528	1456	0.00
9	Ag	1516	1445	0.00
10	Ag	1513	1442	0.00
11	Ag	1509	1438	0.00
12	Ag	1439	1371	0.00
13	Ag	1435	1368	0.00
14	Ag	1424	1357	0.00
15	Ag	1366	1302	0.00
16	Ag	1286	1225	0.00
17	Ag	1175	1120	0.00
18	Ag	1104	1052	0.00
19	Ag	1101	1049	0.00
20	Ag	1058	1009	0.00
21	Ag	1049	1000	0.00
22	Ag	913	870	0.00
23	Ag	505	481	0.00
24	Ag	359	342	0.00
25	Ag	226	215	0.00
26	Ag	134	127	0.00
27	Au	3140	2993	110.43
28	Au	3109	2963	189.50
29	Au	3096	2951	3.73
30	Au	3077	2933	0.16
31	Au	3065	2921	0.07
32	Au	1527	1456	15.37
33	Au	1356	1292	0.03
34	Au	1347	1284	0.84
35	Au	1310	1248	0.09
36	Au	1239	1181	0.07
37	Au	1061	1012	0.17
38	Au	937	893	0.79
39	Au	809	771	1.11
40	Au	745	710	1.87
41	Au	737	703	8.80
42	Au	254	242	0.00
43	Au	158	151	0.00
44	Au	132	126	0.00
45	Au	57	54	0.00
46	Au	32	30	0.00
47	Bg	3140	2993	0.00
48	Bg	3103	2957	0.00
49	Bg	3087	2942	0.00
50	Bg	3070	2926	0.00
51	Bg	3063	2919	0.00
52	Bg	1527	1456	0.00
53	Bg	1356	1293	0.00
54	Bg	1342	1279	0.00
55	Bg	1336	1273	0.00
56	Bg	1275	1215	0.00
57	Bg	1218	1161	0.00
58	Bg	1004	957	0.00
59	Bg	869	829	0.00
60	Bg	767	731	0.00
61	Bg	738	703	0.00
62	Bg	253	241	0.00
63	Bg	168	160	0.00
64	Bg	110	105	0.00
65	Bg	79	76	0.00
66	Bu	3147	2999	74.07
67	Bu	3064	2921	81.50
68	Bu	3055	2912	192.04
69	Bu	3049	2906	26.96
70	Bu	3039	2896	3.95
71	Bu	3036	2894	0.13
72	Bu	1540	1467	12.62
73	Bu	1534	1462	1.39
74	Bu	1521	1450	0.86
75	Bu	1512	1441	0.46
76	Bu	1509	1438	0.01
77	Bu	1438	1370	5.73
78	Bu	1435	1368	1.14
79	Bu	1400	1335	0.95
80	Bu	1326	1264	1.41
81	Bu	1245	1187	1.44
82	Bu	1132	1079	7.58
83	Bu	1104	1053	0.33
84	Bu	1083	1032	0.36
85	Bu	1020	972	0.03
86	Bu	921	877	5.05
87	Bu	475	453	0.05
88	Bu	404	385	0.13
89	Bu	240	229	0.02
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67267.2 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 64112.4 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 PBE1PBE/6-31G**

A	B	C
0.28443	0.00849	0.00837

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.763	0.000
C2	-0.002	-0.763	0.000
C3	-1.396	1.372	0.000
C4	1.396	-1.372	0.000
C5	-1.396	2.898	0.000
C6	1.396	-2.898	0.000
C7	-2.795	3.506	0.000
C8	2.795	-3.506	0.000
C9	-2.784	5.029	0.000
C10	2.784	-5.029	0.000
H11	0.557	1.125	0.878
H12	0.557	1.125	-0.878
H13	-0.557	-1.125	0.878
H14	-0.557	-1.125	-0.878
H15	-1.951	1.009	-0.878
H16	-1.951	1.009	0.878
H17	1.951	-1.009	-0.878
H18	1.951	-1.009	0.878
H19	-0.842	3.262	0.878
H20	-0.842	3.262	-0.878
H21	0.842	-3.262	0.878
H22	0.842	-3.262	-0.878
H23	-3.348	3.141	-0.878
H24	-3.348	3.141	0.878
H25	3.348	-3.141	-0.878
H26	3.348	-3.141	0.878
H27	-3.800	5.440	0.000
H28	-2.267	5.420	0.884
H29	-2.267	5.420	-0.884
H30	3.800	-5.440	0.000
H31	2.267	-5.420	0.884
H32	2.267	-5.420	-0.884

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		1.5255	1.5254	2.5499	2.5521	3.9169	3.9179	5.1011	5.0959	6.4257	1.1001	1.1001	2.1557	2.1557	2.1553	2.1553	2.7762	2.7762	2.7804	2.7804	4.2042	4.2042	4.2011	4.2011	5.2158	5.2158	6.0278	5.2557	5.2557	7.2733	6.6438	6.6438
C2	1.5255		2.5499	1.5254	3.9169	2.5521	5.1011	3.9179	6.4257	5.0959	2.1557	2.1557	1.1001	1.1001	2.7762	2.7762	2.1553	2.1553	4.2042	4.2042	2.7804	2.7804	5.2158	5.2158	4.2011	4.2011	7.2733	6.6438	6.6438	6.0278	5.2557	5.2557
C3	1.5254	2.5499		3.9154	1.5253	5.1020	2.5512	6.4315	3.9116	7.6458	2.1558	2.1558	2.7770	2.7770	1.1001	1.1001	4.2005	4.2005	2.1561	2.1561	5.2211	5.2211	2.7763	2.7763	6.6066	6.6066	4.7251	4.2339	4.2339	8.5680	7.7678	7.7678
C4	2.5499	1.5254	3.9154		5.1020	1.5253	6.4315	2.5512	7.6458	3.9116	2.7770	2.7770	2.1558	2.1558	4.2005	4.2005	1.1001	1.1001	5.2211	5.2211	2.1561	2.1561	6.6066	6.6066	2.7763	2.7763	8.5680	7.7678	7.7678	4.7251	4.2339	4.2339
C5	2.5521	3.9169	1.5253	5.1020		6.4329	1.5256	7.6532	2.5438	8.9618	2.7801	2.7801	4.2019	4.2019	2.1552	2.1552	5.2188	5.2188	1.1002	1.1002	6.6124	6.6124	2.1536	2.1536	7.7294	7.7294	3.4990	2.8113	2.8113	9.8245	9.1316	9.1316
C6	3.9169	2.5521	5.1020	1.5253	6.4329		7.6532	1.5256	8.9618	2.5438	4.2019	4.2019	2.7801	2.7801	5.2188	5.2188	2.1552	2.1552	6.6124	6.6124	1.1002	1.1002	7.7294	7.7294	2.1536	2.1536	9.8245	9.1316	9.1316	3.4990	2.8113	2.8113
C7	3.9179	5.1011	2.5512	6.4315	1.5256	7.6532		8.9675	1.5237	10.1970	4.2045	4.2045	5.2176	5.2176	2.7779	2.7779	6.6091	6.6091	2.1551	2.1551	7.7334	7.7334	1.0991	1.0991	9.0934	9.0934	2.1799	2.1743	2.1743	11.1143	10.2995	10.2995
C8	5.1011	3.9179	6.4315	2.5512	7.6532	1.5256	8.9675		10.1970	1.5237	5.2176	5.2176	4.2045	4.2045	6.6091	6.6091	2.7779	2.7779	7.7334	7.7334	2.1551	2.1551	9.0934	9.0934	1.0991	1.0991	11.1143	10.2995	10.2995	2.1799	2.1743	2.1743
C9	5.0959	6.4257	3.9116	7.6458	2.5438	8.9618	1.5237	10.1970		11.4973	5.2135	5.2135	6.6035	6.6035	4.1985	4.1985	7.7237	7.7237	2.7687	2.7687	9.0923	9.0923	2.1569	2.1569	10.2534	10.2534	1.0955	1.0966	1.0966	12.3679	11.6400	11.6400
C10	6.4257	5.0959	7.6458	3.9116	8.9618	2.5438	10.1970	1.5237	11.4973		6.6035	6.6035	5.2135	5.2135	7.7237	7.7237	4.1985	4.1985	9.0923	9.0923	2.7687	2.7687	10.2534	10.2534	2.1569	2.1569	12.3679	11.6400	11.6400	1.0955	1.0966	1.0966
H11	1.1001	2.1557	2.1558	2.7770	2.7801	4.2019	4.2045	5.2176	5.2135	6.6035		1.7563	2.5104	3.0638	3.0637	2.5103	3.0953	2.5488	2.5545	3.1000	4.3961	4.7340	4.7324	4.3946	5.3917	5.0979	6.1949	5.1404	5.4341	7.3749	6.7648	6.9906
H12	1.1001	2.1557	2.1558	2.7770	2.7801	4.2019	4.2045	5.2176	5.2135	6.6035	1.7563		3.0638	2.5104	2.5103	3.0637	2.5488	3.0953	3.1000	2.5545	4.7340	4.3961	4.3946	4.7324	5.0979	5.3917	6.1949	5.4341	5.1404	7.3749	6.9906	6.7648
H13	2.1557	1.1001	2.7770	2.1558	4.2019	2.7801	5.2176	4.2045	6.6035	5.2135	2.5104	3.0638		1.7563	3.0953	2.5488	3.0637	2.5103	4.3961	4.7340	2.5545	3.1000	5.3917	5.0979	4.7324	4.3946	7.3749	6.7648	6.9906	6.1949	5.1404	5.4341
H14	2.1557	1.1001	2.7770	2.1558	4.2019	2.7801	5.2176	4.2045	6.6035	5.2135	3.0638	2.5104	1.7563		2.5488	3.0953	2.5103	3.0637	4.7340	4.3961	3.1000	2.5545	5.0979	5.3917	4.3946	4.7324	7.3749	6.9906	6.7648	6.1949	5.4341	5.1404
H15	2.1553	2.7762	1.1001	4.2005	2.1552	5.2188	2.7779	6.6091	4.1985	7.7237	3.0637	2.5103	3.0953	2.5488		1.7561	4.3925	4.7306	3.0639	2.5107	5.3971	5.1034	2.5490	3.0951	6.7305	6.9557	4.8812	4.7606	4.4225	8.6854	7.8886	7.6892
H16	2.1553	2.7762	1.1001	4.2005	2.1552	5.2188	2.7779	6.6091	4.1985	7.7237	2.5103	3.0637	2.5488	3.0953	1.7561		4.7306	4.3925	2.5107	3.0639	5.1034	5.3971	3.0951	2.5490	6.9557	6.7305	4.8812	4.4225	4.7606	8.6854	7.6892	7.8886
H17	2.7762	2.1553	4.2005	1.1001	5.2188	2.1552	6.6091	2.7779	7.7237	4.1985	3.0953	2.5488	3.0637	2.5103	4.3925	4.7306		1.7561	5.3971	5.1034	3.0639	2.5107	6.7305	6.9557	2.5490	3.0951	8.6854	7.8886	7.6892	4.8812	4.7606	4.4225
H18	2.7762	2.1553	4.2005	1.1001	5.2188	2.1552	6.6091	2.7779	7.7237	4.1985	2.5488	3.0953	2.5103	3.0637	4.7306	4.3925	1.7561		5.1034	5.3971	2.5107	3.0639	6.9557	6.7305	3.0951	2.5490	8.6854	7.6892	7.8886	4.8812	4.4225	4.7606
H19	2.7804	4.2042	2.1561	5.2211	1.1002	6.6124	2.1551	7.7334	2.7687	9.0923	2.5545	3.1000	4.3961	4.7340	3.0639	2.5107	5.3971	5.1034		1.7562	6.7380	6.9631	3.0616	2.5082	7.8512	7.6524	3.7766	2.5859	3.1292	9.9021	9.2222	9.3891
H20	2.7804	4.2042	2.1561	5.2211	1.1002	6.6124	2.1551	7.7334	2.7687	9.0923	3.1000	2.5545	4.7340	4.3961	2.5107	3.0639	5.1034	5.3971	1.7562		6.9631	6.7380	2.5082	3.0616	7.6524	7.8512	3.7766	3.1292	2.5859	9.9021	9.3891	9.2222
H21	4.2042	2.7804	5.2211	2.1561	6.6124	1.1002	7.7334	2.1551	9.0923	2.7687	4.3961	4.7340	2.5545	3.1000	5.3971	5.1034	3.0639	2.5107	6.7380	6.9631		1.7562	7.8512	7.6524	3.0616	2.5082	9.9021	9.2222	9.3891	3.7766	2.5859	3.1292
H22	4.2042	2.7804	5.2211	2.1561	6.6124	1.1002	7.7334	2.1551	9.0923	2.7687	4.7340	4.3961	3.1000	2.5545	5.1034	5.3971	2.5107	3.0639	6.9631	6.7380	1.7562		7.6524	7.8512	2.5082	3.0616	9.9021	9.3891	9.2222	3.7766	3.1292	2.5859
H23	4.2011	5.2158	2.7763	6.6066	2.1536	7.7294	1.0991	9.0934	2.1569	10.2534	4.7324	4.3946	5.3917	5.0979	2.5490	3.0951	6.7305	6.9557	3.0616	2.5082	7.8512	7.6524		1.7551	9.1815	9.3477	2.5021	3.0768	2.5226	11.2028	10.3887	10.2383
H24	4.2011	5.2158	2.7763	6.6066	2.1536	7.7294	1.0991	9.0934	2.1569	10.2534	4.3946	4.7324	5.0979	5.3917	3.0951	2.5490	6.9557	6.7305	2.5082	3.0616	7.6524	7.8512	1.7551		9.3477	9.1815	2.5021	2.5226	3.0768	11.2028	10.2383	10.3887
H25	5.2158	4.2011	6.6066	2.7763	7.7294	2.1536	9.0934	1.0991	10.2534	2.1569	5.3917	5.0979	4.7324	4.3946	6.7305	6.9557	2.5490	3.0951	7.8512	7.6524	3.0616	2.5082	9.1815	9.3477		1.7551	11.2028	10.3887	10.2383	2.5021	3.0768	2.5226
H26	5.2158	4.2011	6.6066	2.7763	7.7294	2.1536	9.0934	1.0991	10.2534	2.1569	5.0979	5.3917	4.3946	4.7324	6.9557	6.7305	3.0951	2.5490	7.6524	7.8512	2.5082	3.0616	9.3477	9.1815	1.7551		11.2028	10.2383	10.3887	2.5021	2.5226	3.0768
H27	6.0278	7.2733	4.7251	8.5680	3.4990	9.8245	2.1799	11.1143	1.0955	12.3679	6.1949	6.1949	7.3749	7.3749	4.8812	4.8812	8.6854	8.6854	3.7766	3.7766	9.9021	9.9021	2.5021	2.5021	11.2028	11.2028		1.7700	1.7700	13.2719	12.4715	12.4715
H28	5.2557	6.6438	4.2339	7.7678	2.8113	9.1316	2.1743	10.2995	1.0966	11.6400	5.1404	5.4341	6.7648	6.9906	4.7606	4.4225	7.8886	7.6892	2.5859	3.1292	9.2222	9.3891	3.0768	2.5226	10.3887	10.2383	1.7700		1.7681	12.4715	11.7504	11.8827
H29	5.2557	6.6438	4.2339	7.7678	2.8113	9.1316	2.1743	10.2995	1.0966	11.6400	5.4341	5.1404	6.9906	6.7648	4.4225	4.7606	7.6892	7.8886	3.1292	2.5859	9.3891	9.2222	2.5226	3.0768	10.2383	10.3887	1.7700	1.7681		12.4715	11.8827	11.7504
H30	7.2733	6.0278	8.5680	4.7251	9.8245	3.4990	11.1143	2.1799	12.3679	1.0955	7.3749	7.3749	6.1949	6.1949	8.6854	8.6854	4.8812	4.8812	9.9021	9.9021	3.7766	3.7766	11.2028	11.2028	2.5021	2.5021	13.2719	12.4715	12.4715		1.7700	1.7700
H31	6.6438	5.2557	7.7678	4.2339	9.1316	2.8113	10.2995	2.1743	11.6400	1.0966	6.7648	6.9906	5.1404	5.4341	7.8886	7.6892	4.7606	4.4225	9.2222	9.3891	2.5859	3.1292	10.3887	10.2383	3.0768	2.5226	12.4715	11.7504	11.8827	1.7700		1.7681
H32	6.6438	5.2557	7.7678	4.2339	9.1316	2.8113	10.2995	2.1743	11.6400	1.0966	6.9906	6.7648	5.4341	5.1404	7.6892	7.8886	4.4225	4.7606	9.3891	9.2222	3.1292	2.5859	10.2383	10.3887	2.5226	3.0768	12.4715	11.8827	11.7504	1.7700	1.7681

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.393		C1	C2	H13	109.305
C1	C2	H14	109.305		C1	C3	C5	113.553
C1	C3	H15	109.275		C1	C3	H16	109.275
C2	C1	C3	113.393		C2	C1	H11	109.305
C2	C1	H12	109.305		C2	C4	C6	113.553
C2	C4	H17	109.275		C2	C4	H18	109.275
C3	C1	H11	109.318		C3	C1	H12	109.318
C3	C5	C7	113.487		C3	C5	H19	109.339
C3	C5	H20	109.339		C4	C2	H13	109.318
C4	C2	H14	109.318		C4	C6	C8	113.487
C4	C6	H21	109.339		C4	C6	H22	109.339
C5	C3	H15	109.275		C5	C3	H16	109.275
C5	C7	C9	113.072		C5	C7	H23	109.194
C5	C7	H24	109.194		C6	C4	H17	109.275
C6	C4	H18	109.275		C6	C8	C10	113.072
C6	C8	H25	109.194		C6	C8	H26	109.194
C7	C5	H19	109.248		C7	C5	H20	109.248
C7	C9	H27	111.621		C7	C9	H28	111.101
C7	C9	H29	111.101		C8	C6	H21	109.248
C8	C6	H22	109.248		C8	C10	H30	111.621
C8	C10	H31	111.101		C8	C10	H32	111.101
C9	C7	H23	109.583		C9	C7	H24	109.583
C10	C8	H25	109.583		C10	C8	H26	109.583
H11	C1	H12	105.931		H13	C2	H14	105.931
H15	C3	H16	105.906		H17	C4	H18	105.906
H19	C5	H20	105.901		H21	C6	H22	105.901
H23	C7	H24	105.967		H25	C8	H26	105.967
H27	C9	H28	107.691		H27	C9	H29	107.691
H28	C9	H29	107.444		H30	C10	H31	107.691
H30	C10	H32	107.691		H31	C10	H32	107.444

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.316
2	C	-0.316
3	C	-0.316
4	C	-0.316
5	C	-0.310
6	C	-0.310
7	C	-0.316
8	C	-0.316
9	C	-0.520
10	C	-0.520
11	H	0.158
12	H	0.158
13	H	0.158
14	H	0.158
15	H	0.158
16	H	0.158
17	H	0.158
18	H	0.158
19	H	0.158
20	H	0.158
21	H	0.158
22	H	0.158
23	H	0.162
24	H	0.162
25	H	0.162
26	H	0.162
27	H	0.170
28	H	0.168
29	H	0.168
30	H	0.170
31	H	0.168
32	H	0.168

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 -67.993 0.211 0.000 y 0.211 -69.352 0.000 z 0.000 0.000 -66.353

Traceless   x y z x -0.140 0.211 0.000 y 0.211 -2.179 0.000 z 0.000 0.000 2.319

Polar 3z2-r2 4.639 x2-y2 1.359 xy 0.211 xz 0.000 yz 0.000

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

	x	y	z
x	15.939	-2.762	0.000
y	-2.762	18.750	0.000
z	0.000	0.000	13.858

<r²> (average value of r²) Ų

<r2>	1254.240
(<r2>)1/2	35.415