All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-394.170705
Energy at 298.15K	-394.194073
HF Energy	-394.170705
Nuclear repulsion energy	512.399407

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 BLYP/6-311G**

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	3007	2995	0.00
2	Ag	2947	2935	0.00
3	Ag	2934	2922	0.00
4	Ag	2923	2912	0.00
5	Ag	2919	2907	0.00
6	Ag	2916	2904	0.00
7	Ag	1479	1474	0.00
8	Ag	1468	1463	0.00
9	Ag	1457	1451	0.00
10	Ag	1453	1447	0.00
11	Ag	1449	1443	0.00
12	Ag	1376	1371	0.00
13	Ag	1355	1349	0.00
14	Ag	1349	1344	0.00
15	Ag	1318	1312	0.00
16	Ag	1250	1245	0.00
17	Ag	1112	1108	0.00
18	Ag	1028	1024	0.00
19	Ag	1024	1020	0.00
20	Ag	997	993	0.00
21	Ag	970	966	0.00
22	Ag	860	857	0.00
23	Ag	487	485	0.00
24	Ag	349	348	0.00
25	Ag	213	212	0.00
26	Ag	131	130	0.00
27	Au	3003	2991	167.29
28	Au	2977	2966	211.17
29	Au	2961	2950	7.45
30	Au	2942	2931	0.01
31	Au	2931	2919	0.05
32	Au	1467	1461	13.51
33	Au	1306	1301	0.00
34	Au	1300	1295	0.83
35	Au	1262	1257	0.13
36	Au	1193	1188	0.01
37	Au	1032	1028	0.10
38	Au	909	905	0.49
39	Au	787	784	0.72
40	Au	725	722	1.20
41	Au	716	714	6.18
42	Au	239	238	0.00
43	Au	149	148	0.00
44	Au	122	122	0.00
45	Au	53	52	0.01
46	Au	28	28	0.00
47	Bg	3003	2991	0.00
48	Bg	2970	2958	0.00
49	Bg	2952	2940	0.00
50	Bg	2935	2923	0.00
51	Bg	2930	2918	0.00
52	Bg	1467	1461	0.00
53	Bg	1307	1302	0.00
54	Bg	1297	1292	0.00
55	Bg	1288	1283	0.00
56	Bg	1229	1224	0.00
57	Bg	1170	1165	0.00
58	Bg	975	971	0.00
59	Bg	844	841	0.00
60	Bg	746	743	0.00
61	Bg	717	714	0.00
62	Bg	238	237	0.00
63	Bg	156	156	0.00
64	Bg	104	103	0.00
65	Bg	73	73	0.00
66	Bu	3007	2995	103.27
67	Bu	2947	2935	111.78
68	Bu	2937	2925	246.92
69	Bu	2929	2918	0.81
70	Bu	2918	2907	3.28
71	Bu	2916	2904	0.18
72	Bu	1483	1477	10.55
73	Bu	1474	1469	2.13
74	Bu	1462	1457	1.23
75	Bu	1452	1447	0.44
76	Bu	1449	1443	0.00
77	Bu	1376	1371	2.75
78	Bu	1355	1349	1.09
79	Bu	1341	1336	2.30
80	Bu	1285	1280	1.80
81	Bu	1212	1207	2.27
82	Bu	1079	1075	5.80
83	Bu	1028	1024	0.22
84	Bu	1004	1000	0.53
85	Bu	944	940	0.01
86	Bu	873	869	3.00
87	Bu	461	459	0.02
88	Bu	385	384	0.16
89	Bu	234	233	0.01
90	Bu	55	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64436.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 64185.3 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 BLYP/6-311G**

A	B	C
0.28100	0.00825	0.00813

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.773	0.000
C2	0.001	-0.773	0.000
C3	-1.418	1.389	0.000
C4	1.418	-1.389	0.000
C5	-1.427	2.934	0.000
C6	1.427	-2.934	0.000
C7	-2.845	3.549	0.000
C8	2.845	-3.549	0.000
C9	-2.845	5.092	0.000
C10	2.845	-5.092	0.000
H11	0.554	1.137	0.882
H12	0.554	1.137	-0.882
H13	-0.554	-1.137	0.882
H14	-0.554	-1.137	-0.882
H15	-1.973	1.024	-0.882
H16	-1.973	1.024	0.882
H17	1.973	-1.024	-0.882
H18	1.973	-1.024	0.882
H19	-0.873	3.301	0.882
H20	-0.873	3.301	-0.882
H21	0.873	-3.301	0.882
H22	0.873	-3.301	-0.882
H23	-3.398	3.183	-0.881
H24	-3.398	3.183	0.881
H25	3.398	-3.183	-0.881
H26	3.398	-3.183	0.881
H27	-3.868	5.494	0.000
H28	-2.329	5.490	0.888
H29	-2.329	5.490	-0.888
H30	3.868	-5.494	0.000
H31	2.329	-5.490	0.888
H32	2.329	-5.490	-0.888

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		1.5453	1.5453	2.5865	2.5892	3.9726	3.9736	5.1744	5.1709	6.5186	1.1042	1.1042	2.1749	2.1749	2.1745	2.1745	2.8114	2.8114	2.8164	2.8164	4.2592	4.2592	4.2569	4.2569	5.2894	5.2894	6.1027	5.3349	5.3349	7.3652	6.7411	6.7411
C2	1.5453		2.5865	1.5453	3.9726	2.5892	5.1744	3.9736	6.5186	5.1709	2.1749	2.1749	1.1042	1.1042	2.8114	2.8114	2.1745	2.1745	4.2592	4.2592	2.8164	2.8164	5.2894	5.2894	4.2569	4.2569	7.3652	6.7411	6.7411	6.1027	5.3349	5.3349
C3	1.5453	2.5865		3.9709	1.5450	5.1757	2.5878	6.5235	3.9677	7.7574	2.1751	2.1751	2.8122	2.8122	1.1043	1.1043	4.2548	4.2548	2.1753	2.1753	5.2944	5.2944	2.8127	2.8127	6.6990	6.6990	4.7802	4.2935	4.2935	8.6792	7.8841	7.8841
C4	2.5865	1.5453	3.9709		5.1757	1.5450	6.5235	2.5878	7.7574	3.9677	2.8122	2.8122	2.1751	2.1751	4.2548	4.2548	1.1043	1.1043	5.2944	5.2944	2.1753	2.1753	6.6990	6.6990	2.8127	2.8127	8.6792	7.8841	7.8841	4.7802	4.2935	4.2935
C5	2.5892	3.9726	1.5450	5.1757		6.5255	1.5451	7.7636	2.5817	9.0919	2.8161	2.8161	4.2564	4.2564	2.1742	2.1742	5.2918	5.2918	1.1044	1.1044	6.7045	6.7045	2.1736	2.1736	7.8404	7.8404	3.5374	2.8522	2.8522	9.9536	9.2664	9.2664
C6	3.9726	2.5892	5.1757	1.5450	6.5255		7.7636	1.5451	9.0919	2.5817	4.2564	4.2564	2.8161	2.8161	5.2918	5.2918	2.1742	2.1742	6.7045	6.7045	1.1044	1.1044	7.8404	7.8404	2.1736	2.1736	9.9536	9.2664	9.2664	3.5374	2.8522	2.8522
C7	3.9736	5.1744	2.5878	6.5235	1.5451	7.7636		9.0961	1.5431	10.3453	4.2593	4.2593	5.2899	5.2899	2.8130	2.8130	6.7004	6.7004	2.1740	2.1740	7.8436	7.8436	1.1034	1.1034	9.2226	9.2226	2.1982	2.1960	2.1960	11.2620	10.4526	10.4526
C8	5.1744	3.9736	6.5235	2.5878	7.7636	1.5451	9.0961		10.3453	1.5431	5.2899	5.2899	4.2593	4.2593	6.7004	6.7004	2.8130	2.8130	7.8436	7.8436	2.1740	2.1740	9.2226	9.2226	1.1034	1.1034	11.2620	10.4526	10.4526	2.1982	2.1960	2.1960
C9	5.1709	6.5186	3.9677	7.7574	2.5817	9.0919	1.5431	10.3453		11.6650	5.2883	5.2883	6.6952	6.6952	4.2529	4.2529	7.8350	7.8350	2.8055	2.8055	9.2219	9.2219	2.1746	2.1746	10.4025	10.4025	1.1001	1.1010	1.1010	12.5348	11.8124	11.8124
C10	6.5186	5.1709	7.7574	3.9677	9.0919	2.5817	10.3453	1.5431	11.6650		6.6952	6.6952	5.2883	5.2883	7.8350	7.8350	4.2529	4.2529	9.2219	9.2219	2.8055	2.8055	10.4025	10.4025	2.1746	2.1746	12.5348	11.8124	11.8124	1.1001	1.1010	1.1010
H11	1.1042	2.1749	2.1751	2.8122	2.8161	4.2564	4.2593	5.2899	5.2883	6.6952		1.7643	2.5295	3.0840	3.0839	2.5295	3.1299	2.5853	2.5922	3.1356	4.4500	4.7869	4.7864	4.4497	5.4644	5.1720	6.2702	5.2211	5.5130	7.4657	6.8609	7.0855
H12	1.1042	2.1749	2.1751	2.8122	2.8161	4.2564	4.2593	5.2899	5.2883	6.6952	1.7643		3.0840	2.5295	2.5295	3.0839	2.5853	3.1299	3.1356	2.5922	4.7869	4.4500	4.4497	4.7864	5.1720	5.4644	6.2702	5.5130	5.2211	7.4657	7.0855	6.8609
H13	2.1749	1.1042	2.8122	2.1751	4.2564	2.8161	5.2899	4.2593	6.6952	5.2883	2.5295	3.0840		1.7643	3.1299	2.5853	3.0839	2.5295	4.4500	4.7869	2.5922	3.1356	5.4644	5.1720	4.7864	4.4497	7.4657	6.8609	7.0855	6.2702	5.2211	5.5130
H14	2.1749	1.1042	2.8122	2.1751	4.2564	2.8161	5.2899	4.2593	6.6952	5.2883	3.0840	2.5295	1.7643		2.5853	3.1299	2.5295	3.0839	4.7869	4.4500	3.1356	2.5922	5.1720	5.4644	4.4497	4.7864	7.4657	7.0855	6.8609	6.2702	5.5130	5.2211
H15	2.1745	2.8114	1.1043	4.2548	2.1742	5.2918	2.8130	6.7004	4.2529	7.8350	3.0839	2.5295	3.1299	2.5853		1.7640	4.4459	4.7830	3.0840	2.5296	5.4698	5.1775	2.5867	3.1306	6.8222	7.0464	4.9349	4.8175	4.4805	8.7967	8.0046	7.8064
H16	2.1745	2.8114	1.1043	4.2548	2.1742	5.2918	2.8130	6.7004	4.2529	7.8350	2.5295	3.0839	2.5853	3.1299	1.7640		4.7830	4.4459	2.5296	3.0840	5.1775	5.4698	3.1306	2.5867	7.0464	6.8222	4.9349	4.4805	4.8175	8.7967	7.8064	8.0046
H17	2.8114	2.1745	4.2548	1.1043	5.2918	2.1742	6.7004	2.8130	7.8350	4.2529	3.1299	2.5853	3.0839	2.5295	4.4459	4.7830		1.7640	5.4698	5.1775	3.0840	2.5296	6.8222	7.0464	2.5867	3.1306	8.7967	8.0046	7.8064	4.9349	4.8175	4.4805
H18	2.8114	2.1745	4.2548	1.1043	5.2918	2.1742	6.7004	2.8130	7.8350	4.2529	2.5853	3.1299	2.5295	3.0839	4.7830	4.4459	1.7640		5.1775	5.4698	2.5296	3.0840	7.0464	6.8222	3.1306	2.5867	8.7967	7.8064	8.0046	4.9349	4.4805	4.8175
H19	2.8164	4.2592	2.1753	5.2944	1.1044	6.7045	2.1740	7.8436	2.8055	9.2219	2.5922	3.1356	4.4500	4.7869	3.0840	2.5296	5.4698	5.1775		1.7642	6.8297	7.0539	3.0823	2.5279	7.9619	7.7642	3.8155	2.6290	3.1693	10.0307	9.3565	9.5224
H20	2.8164	4.2592	2.1753	5.2944	1.1044	6.7045	2.1740	7.8436	2.8055	9.2219	3.1356	2.5922	4.7869	4.4500	2.5296	3.0840	5.1775	5.4698	1.7642		7.0539	6.8297	2.5279	3.0823	7.7642	7.9619	3.8155	3.1693	2.6290	10.0307	9.5224	9.3565
H21	4.2592	2.8164	5.2944	2.1753	6.7045	1.1044	7.8436	2.1740	9.2219	2.8055	4.4500	4.7869	2.5922	3.1356	5.4698	5.1775	3.0840	2.5296	6.8297	7.0539		1.7642	7.9619	7.7642	3.0823	2.5279	10.0307	9.3565	9.5224	3.8155	2.6290	3.1693
H22	4.2592	2.8164	5.2944	2.1753	6.7045	1.1044	7.8436	2.1740	9.2219	2.8055	4.7869	4.4500	3.1356	2.5922	5.1775	5.4698	2.5296	3.0840	7.0539	6.8297	1.7642		7.7642	7.9619	2.5279	3.0823	10.0307	9.5224	9.3565	3.8155	3.1693	2.6290
H23	4.2569	5.2894	2.8127	6.6990	2.1736	7.8404	1.1034	9.2226	2.1746	10.4025	4.7864	4.4497	5.4644	5.1720	2.5867	3.1306	6.8222	7.0464	3.0823	2.5279	7.9619	7.7642		1.7628	9.3113	9.4767	2.5180	3.0979	2.5429	11.3516	10.5426	10.3931
H24	4.2569	5.2894	2.8127	6.6990	2.1736	7.8404	1.1034	9.2226	2.1746	10.4025	4.4497	4.7864	5.1720	5.4644	3.1306	2.5867	7.0464	6.8222	2.5279	3.0823	7.7642	7.9619	1.7628		9.4767	9.3113	2.5180	2.5429	3.0979	11.3516	10.3931	10.5426
H25	5.2894	4.2569	6.6990	2.8127	7.8404	2.1736	9.2226	1.1034	10.4025	2.1746	5.4644	5.1720	4.7864	4.4497	6.8222	7.0464	2.5867	3.1306	7.9619	7.7642	3.0823	2.5279	9.3113	9.4767		1.7628	11.3516	10.5426	10.3931	2.5180	3.0979	2.5429
H26	5.2894	4.2569	6.6990	2.8127	7.8404	2.1736	9.2226	1.1034	10.4025	2.1746	5.1720	5.4644	4.4497	4.7864	7.0464	6.8222	3.1306	2.5867	7.7642	7.9619	2.5279	3.0823	9.4767	9.3113	1.7628		11.3516	10.3931	10.5426	2.5180	2.5429	3.0979
H27	6.1027	7.3652	4.7802	8.6792	3.5374	9.9536	2.1982	11.2620	1.1001	12.5348	6.2702	6.2702	7.4657	7.4657	4.9349	4.9349	8.7967	8.7967	3.8155	3.8155	10.0307	10.0307	2.5180	2.5180	11.3516	11.3516		1.7768	1.7768	13.4384	12.6431	12.6431
H28	5.3349	6.7411	4.2935	7.8841	2.8522	9.2664	2.1960	10.4526	1.1010	11.8124	5.2211	5.5130	6.8609	7.0855	4.8175	4.4805	8.0046	7.8064	2.6290	3.1693	9.3565	9.5224	3.0979	2.5429	10.5426	10.3931	1.7768		1.7760	12.6431	11.9275	12.0590
H29	5.3349	6.7411	4.2935	7.8841	2.8522	9.2664	2.1960	10.4526	1.1010	11.8124	5.5130	5.2211	7.0855	6.8609	4.4805	4.8175	7.8064	8.0046	3.1693	2.6290	9.5224	9.3565	2.5429	3.0979	10.3931	10.5426	1.7768	1.7760		12.6431	12.0590	11.9275
H30	7.3652	6.1027	8.6792	4.7802	9.9536	3.5374	11.2620	2.1982	12.5348	1.1001	7.4657	7.4657	6.2702	6.2702	8.7967	8.7967	4.9349	4.9349	10.0307	10.0307	3.8155	3.8155	11.3516	11.3516	2.5180	2.5180	13.4384	12.6431	12.6431		1.7768	1.7768
H31	6.7411	5.3349	7.8841	4.2935	9.2664	2.8522	10.4526	2.1960	11.8124	1.1010	6.8609	7.0855	5.2211	5.5130	8.0046	7.8064	4.8175	4.4805	9.3565	9.5224	2.6290	3.1693	10.5426	10.3931	3.0979	2.5429	12.6431	11.9275	12.0590	1.7768		1.7760
H32	6.7411	5.3349	7.8841	4.2935	9.2664	2.8522	10.4526	2.1960	11.8124	1.1010	7.0855	6.8609	5.5130	5.2211	7.8064	8.0046	4.4805	4.8175	9.5224	9.3565	3.1693	2.6290	10.3931	10.5426	2.5429	3.0979	12.6431	12.0590	11.9275	1.7768	1.7760

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.627		C1	C2	H13	109.213
C1	C2	H14	109.213		C1	C3	C5	113.826
C1	C3	H15	109.181		C1	C3	H16	109.181
C2	C1	C3	113.627		C2	C1	H11	109.213
C2	C1	H12	109.213		C2	C4	C6	113.826
C2	C4	H17	109.181		C2	C4	H18	109.181
C3	C1	H11	109.229		C3	C1	H12	109.229
C3	C5	C7	113.743		C3	C5	H19	109.251
C3	C5	H20	109.251		C4	C2	H13	109.229
C4	C2	H14	109.229		C4	C6	C8	113.743
C4	C6	H21	109.251		C4	C6	H22	109.251
C5	C3	H15	109.170		C5	C3	H16	109.170
C5	C7	C9	113.433		C5	C7	H23	109.168
C5	C7	H24	109.168		C6	C4	H17	109.170
C6	C4	H18	109.170		C6	C8	C10	113.433
C6	C8	H25	109.168		C6	C8	H26	109.168
C7	C5	H19	109.145		C7	C5	H20	109.145
C7	C9	H27	111.436		C7	C9	H28	111.197
C7	C9	H29	111.197		C8	C6	H21	109.145
C8	C6	H22	109.145		C8	C10	H30	111.436
C8	C10	H31	111.197		C8	C10	H32	111.197
C9	C7	H23	109.384		C9	C7	H24	109.384
C10	C8	H25	109.384		C10	C8	H26	109.384
H11	C1	H12	106.052		H13	C2	H14	106.052
H15	C3	H16	106.019		H17	C4	H18	106.019
H19	C5	H20	106.018		H21	C6	H22	106.018
H23	C7	H24	106.037		H25	C8	H26	106.037
H27	C9	H28	107.654		H27	C9	H29	107.654
H28	C9	H29	107.513		H30	C10	H31	107.654
H30	C10	H32	107.654		H31	C10	H32	107.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.189
2	C	-0.189
3	C	-0.188
4	C	-0.188
5	C	-0.189
6	C	-0.189
7	C	-0.208
8	C	-0.208
9	C	-0.281
10	C	-0.281
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.094
15	H	0.094
16	H	0.094
17	H	0.094
18	H	0.094
19	H	0.094
20	H	0.094
21	H	0.094
22	H	0.094
23	H	0.098
24	H	0.098
25	H	0.098
26	H	0.098
27	H	0.100
28	H	0.097
29	H	0.097
30	H	0.100
31	H	0.097
32	H	0.097

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 -70.516 0.150 0.000 y 0.150 -72.176 0.000 z 0.000 0.000 -68.691

Traceless   x y z x -0.082 0.150 0.000 y 0.150 -2.572 0.000 z 0.000 0.000 2.654

Polar 3z2-r2 5.309 x2-y2 1.660 xy 0.150 xz 0.000 yz 0.000

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

	x	y	z
x	18.376	-3.422	0.000
y	-3.422	21.958	0.000
z	0.000	0.000	15.372

<r²> (average value of r²) Ų

<r2>	1290.326
(<r2>)1/2	35.921