All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-392.261664
Energy at 298.15K	-392.285123
HF Energy	-391.376494
Nuclear repulsion energy	508.978027

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 MP2/SDD

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	3114	3006	0.00
2	Ag	3017	2912	0.00
3	Ag	3011	2906	0.00
4	Ag	3005	2901	0.00
5	Ag	3000	2896	0.00
6	Ag	2998	2894	0.00
7	Ag	1545	1492	0.00
8	Ag	1536	1483	0.00
9	Ag	1532	1479	0.00
10	Ag	1525	1472	0.00
11	Ag	1520	1467	0.00
12	Ag	1455	1405	0.00
13	Ag	1430	1381	0.00
14	Ag	1421	1372	0.00
15	Ag	1405	1356	0.00
16	Ag	1314	1268	0.00
17	Ag	1160	1120	0.00
18	Ag	1090	1052	0.00
19	Ag	1083	1046	0.00
20	Ag	1033	997	0.00
21	Ag	1016	980	0.00
22	Ag	893	862	0.00
23	Ag	496	478	0.00
24	Ag	354	342	0.00
25	Ag	218	210	0.00
26	Ag	130	126	0.00
27	Au	3113	3005	179.08
28	Au	3085	2978	234.18
29	Au	3072	2965	0.33
30	Au	3054	2948	0.24
31	Au	3044	2938	0.08
32	Au	1542	1488	17.24
33	Au	1352	1305	0.33
34	Au	1340	1294	0.60
35	Au	1320	1275	0.19
36	Au	1269	1225	0.03
37	Au	1070	1033	0.18
38	Au	967	934	0.73
39	Au	843	814	0.83
40	Au	761	734	2.15
41	Au	703	678	10.16
42	Au	227	219	0.00
43	Au	133	128	0.00
44	Au	117	113	0.00
45	Au	45	43	0.00
46	Au	28	27	0.01
47	Bg	3113	3005	0.00
48	Bg	3080	2973	0.00
49	Bg	3063	2957	0.00
50	Bg	3048	2942	0.00
51	Bg	3042	2936	0.00
52	Bg	1542	1488	0.00
53	Bg	1350	1303	0.00
54	Bg	1342	1295	0.00
55	Bg	1329	1283	0.00
56	Bg	1294	1249	0.00
57	Bg	1262	1218	0.00
58	Bg	1026	991	0.00
59	Bg	903	872	0.00
60	Bg	795	767	0.00
61	Bg	738	712	0.00
62	Bg	226	218	0.00
63	Bg	144	139	0.00
64	Bg	92	89	0.00
65	Bg	72	69	0.00
66	Bu	3114	3006	108.37
67	Bu	3017	2913	169.12
68	Bu	3011	2906	170.34
69	Bu	3009	2904	51.39
70	Bu	3001	2897	0.77
71	Bu	2999	2894	0.04
72	Bu	1547	1493	22.72
73	Bu	1542	1488	2.11
74	Bu	1530	1477	0.72
75	Bu	1526	1473	0.09
76	Bu	1520	1467	0.10
77	Bu	1455	1405	10.35
78	Bu	1428	1379	0.73
79	Bu	1423	1374	2.82
80	Bu	1369	1321	0.18
81	Bu	1250	1206	0.77
82	Bu	1124	1085	15.21
83	Bu	1088	1050	0.44
84	Bu	1057	1021	0.43
85	Bu	980	946	0.02
86	Bu	906	875	5.00
87	Bu	467	451	0.06
88	Bu	393	380	0.16
89	Bu	236	228	0.03
90	Bu	50	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66942.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 64619.6 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 MP2/SDD

A	B	C
0.27432	0.00816	0.00804

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

Geometric Data calculated at MP2/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.780	0.000
C2	0.000	-0.780	0.000
C3	-1.436	1.391	0.000
C4	1.436	-1.391	0.000
C5	-1.436	2.951	0.000
C6	1.436	-2.951	0.000
C7	-2.871	3.563	0.000
C8	2.871	-3.563	0.000
C9	-2.857	5.123	0.000
C10	2.857	-5.123	0.000
H11	0.551	1.143	0.893
H12	0.551	1.143	-0.893
H13	-0.551	-1.143	0.893
H14	-0.551	-1.143	-0.893
H15	-1.984	1.025	-0.894
H16	-1.984	1.025	0.894
H17	1.984	-1.025	-0.894
H18	1.984	-1.025	0.894
H19	-0.883	3.312	0.893
H20	-0.883	3.312	-0.893
H21	0.883	-3.312	0.893
H22	0.883	-3.312	-0.893
H23	-3.417	3.194	-0.892
H24	-3.417	3.194	0.892
H25	3.417	-3.194	-0.892
H26	3.417	-3.194	0.892
H27	-3.884	5.534	0.000
H28	-2.332	5.506	0.895
H29	-2.332	5.506	-0.895
H30	3.884	-5.534	0.000
H31	2.332	-5.506	0.895
H32	2.332	-5.506	-0.895

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		1.5600	1.5601	2.6026	2.6024	3.9974	3.9980	5.2057	5.1988	6.5584	1.1107	1.1107	2.1911	2.1911	2.1900	2.1900	2.8273	2.8273	2.8263	2.8263	4.2803	4.2803	4.2776	4.2776	5.3163	5.3163	6.1386	5.3457	5.3457	7.4128	6.7643	6.7643
C2	1.5600		2.6026	1.5601	3.9974	2.6024	5.2057	3.9980	6.5584	5.1988	2.1911	2.1911	1.1107	1.1107	2.8273	2.8273	2.1900	2.1900	4.2803	4.2803	2.8263	2.8263	5.3163	5.3163	4.2776	4.2776	7.4128	6.7643	6.7643	6.1386	5.3457	5.3457
C3	1.5601	2.6026		3.9977	1.5599	5.2050	2.6031	6.5636	3.9940	7.8014	2.1921	2.1921	2.8290	2.8290	1.1107	1.1107	4.2813	4.2813	2.1894	2.1894	5.3188	5.3188	2.8236	2.8236	6.7352	6.7352	4.8123	4.3058	4.3058	8.7320	7.9098	7.9098
C4	2.6026	1.5601	3.9977		5.2050	1.5599	6.5636	2.6031	7.8014	3.9940	2.8290	2.8290	2.1921	2.1921	4.2813	4.2813	1.1107	1.1107	5.3188	5.3188	2.1894	2.1894	6.7352	6.7352	2.8236	2.8236	8.7320	7.9098	7.9098	4.8123	4.3058	4.3058
C5	2.6024	3.9974	1.5599	5.2050		6.5628	1.5602	7.8082	2.5964	9.1442	2.8303	2.8303	4.2828	4.2828	2.1929	2.1929	5.3197	5.3197	1.1107	1.1107	6.7375	6.7375	2.1865	2.1865	7.8803	7.8803	3.5590	2.8522	2.8522	10.0142	9.3013	9.3013
C6	3.9974	2.6024	5.2050	1.5599	6.5628		7.8082	1.5602	9.1442	2.5964	4.2828	4.2828	2.8303	2.8303	5.3197	5.3197	2.1929	2.1929	6.7375	6.7375	1.1107	1.1107	7.8803	7.8803	2.1865	2.1865	10.0142	9.3013	9.3013	3.5590	2.8522	2.8522
C7	3.9980	5.2057	2.6031	6.5636	1.5602	7.8082		9.1506	1.5607	10.4045	4.2847	4.2847	5.3223	5.3223	2.8328	2.8328	6.7391	6.7391	2.1936	2.1936	7.8834	7.8834	1.1090	1.1090	9.2726	9.2726	2.2163	2.2064	2.2064	11.3301	10.4935	10.4935
C8	5.2057	3.9980	6.5636	2.6031	7.8082	1.5602	9.1506		10.4045	1.5607	5.3223	5.3223	4.2847	4.2847	6.7391	6.7391	2.8328	2.8328	7.8834	7.8834	2.1936	2.1936	9.2726	9.2726	1.1090	1.1090	11.3301	10.4935	10.4935	2.2163	2.2064	2.2064
C9	5.1988	6.5584	3.9940	7.8014	2.5964	9.1442	1.5607	10.4045		11.7323	5.3153	5.3153	6.7371	6.7371	4.2846	4.2846	7.8764	7.8764	2.8243	2.8243	9.2703	9.2703	2.1980	2.1980	10.4564	10.4564	1.1055	1.1060	1.1060	12.6102	11.8623	11.8623
C10	6.5584	5.1988	7.8014	3.9940	9.1442	2.5964	10.4045	1.5607	11.7323		6.7371	6.7371	5.3153	5.3153	7.8764	7.8764	4.2846	4.2846	9.2703	9.2703	2.8243	2.8243	10.4564	10.4564	2.1980	2.1980	12.6102	11.8623	11.8623	1.1055	1.1060	1.1060
H11	1.1107	2.1911	2.1921	2.8290	2.8303	4.2828	4.2847	5.3223	5.3153	6.7371		1.7870	2.5382	3.1042	3.1040	2.5380	3.1543	2.5992	2.5997	3.1545	4.4676	4.8116	4.8100	4.4663	5.4968	5.1987	6.3040	5.2293	5.5267	7.5162	6.8840	7.1125
H12	1.1107	2.1911	2.1921	2.8290	2.8303	4.2828	4.2847	5.3223	5.3153	6.7371	1.7870		3.1042	2.5382	2.5380	3.1040	2.5992	3.1543	3.1545	2.5997	4.8116	4.4676	4.4663	4.8100	5.1987	5.4968	6.3040	5.5267	5.2293	7.5162	7.1125	6.8840
H13	2.1911	1.1107	2.8290	2.1921	4.2828	2.8303	5.3223	4.2847	6.7371	5.3153	2.5382	3.1042		1.7870	3.1543	2.5992	3.1040	2.5380	4.4676	4.8116	2.5997	3.1545	5.4968	5.1987	4.8100	4.4663	7.5162	6.8840	7.1125	6.3040	5.2293	5.5267
H14	2.1911	1.1107	2.8290	2.1921	4.2828	2.8303	5.3223	4.2847	6.7371	5.3153	3.1042	2.5382	1.7870		2.5992	3.1543	2.5380	3.1040	4.8116	4.4676	3.1545	2.5997	5.1987	5.4968	4.4663	4.8100	7.5162	7.1125	6.8840	6.3040	5.5267	5.2293
H15	2.1900	2.8273	1.1107	4.2813	2.1929	5.3197	2.8328	6.7391	4.2846	7.8764	3.1040	2.5380	3.1543	2.5992		1.7872	4.4667	4.8110	3.1043	2.5385	5.4974	5.1989	2.5995	3.1537	6.8536	7.0824	4.9738	4.8376	4.4948	8.8459	8.0302	7.8285
H16	2.1900	2.8273	1.1107	4.2813	2.1929	5.3197	2.8328	6.7391	4.2846	7.8764	2.5380	3.1040	2.5992	3.1543	1.7872		4.8110	4.4667	2.5385	3.1043	5.1989	5.4974	3.1537	2.5995	7.0824	6.8536	4.9738	4.4948	4.8376	8.8459	7.8285	8.0302
H17	2.8273	2.1900	4.2813	1.1107	5.3197	2.1929	6.7391	2.8328	7.8764	4.2846	3.1543	2.5992	3.1040	2.5380	4.4667	4.8110		1.7872	5.4974	5.1989	3.1043	2.5385	6.8536	7.0824	2.5995	3.1537	8.8459	8.0302	7.8285	4.9738	4.8376	4.4948
H18	2.8273	2.1900	4.2813	1.1107	5.3197	2.1929	6.7391	2.8328	7.8764	4.2846	2.5992	3.1543	2.5380	3.1040	4.8110	4.4667	1.7872		5.1989	5.4974	2.5385	3.1043	7.0824	6.8536	3.1537	2.5995	8.8459	7.8285	8.0302	4.9738	4.4948	4.8376
H19	2.8263	4.2803	2.1894	5.3188	1.1107	6.7375	2.1936	7.8834	2.8243	9.2703	2.5997	3.1545	4.4676	4.8116	3.1043	2.5385	5.4974	5.1989		1.7865	6.8551	7.0841	3.1019	2.5366	8.0002	7.7984	3.8392	2.6296	3.1800	10.0880	9.3859	9.5547
H20	2.8263	4.2803	2.1894	5.3188	1.1107	6.7375	2.1936	7.8834	2.8243	9.2703	3.1545	2.5997	4.8116	4.4676	2.5385	3.1043	5.1989	5.4974	1.7865		7.0841	6.8551	2.5366	3.1019	7.7984	8.0002	3.8392	3.1800	2.6296	10.0880	9.5547	9.3859
H21	4.2803	2.8263	5.3188	2.1894	6.7375	1.1107	7.8834	2.1936	9.2703	2.8243	4.4676	4.8116	2.5997	3.1545	5.4974	5.1989	3.1043	2.5385	6.8551	7.0841		1.7865	8.0002	7.7984	3.1019	2.5366	10.0880	9.3859	9.5547	3.8392	2.6296	3.1800
H22	4.2803	2.8263	5.3188	2.1894	6.7375	1.1107	7.8834	2.1936	9.2703	2.8243	4.8116	4.4676	3.1545	2.5997	5.1989	5.4974	2.5385	3.1043	7.0841	6.8551	1.7865		7.7984	8.0002	2.5366	3.1019	10.0880	9.5547	9.3859	3.8392	3.1800	2.6296
H23	4.2776	5.3163	2.8236	6.7352	2.1865	7.8803	1.1090	9.2726	2.1980	10.4564	4.8100	4.4663	5.4968	5.1987	2.5995	3.1537	6.8536	7.0824	3.1019	2.5366	8.0002	7.7984		1.7841	9.3545	9.5231	2.5474	3.1171	2.5539	11.4136	10.5800	10.4280
H24	4.2776	5.3163	2.8236	6.7352	2.1865	7.8803	1.1090	9.2726	2.1980	10.4564	4.4663	4.8100	5.1987	5.4968	3.1537	2.5995	7.0824	6.8536	2.5366	3.1019	7.7984	8.0002	1.7841		9.5231	9.3545	2.5474	2.5539	3.1171	11.4136	10.4280	10.5800
H25	5.3163	4.2776	6.7352	2.8236	7.8803	2.1865	9.2726	1.1090	10.4564	2.1980	5.4968	5.1987	4.8100	4.4663	6.8536	7.0824	2.5995	3.1537	8.0002	7.7984	3.1019	2.5366	9.3545	9.5231		1.7841	11.4136	10.5800	10.4280	2.5474	3.1171	2.5539
H26	5.3163	4.2776	6.7352	2.8236	7.8803	2.1865	9.2726	1.1090	10.4564	2.1980	5.1987	5.4968	4.4663	4.8100	7.0824	6.8536	3.1537	2.5995	7.7984	8.0002	2.5366	3.1019	9.5231	9.3545	1.7841		11.4136	10.4280	10.5800	2.5474	2.5539	3.1171
H27	6.1386	7.4128	4.8123	8.7320	3.5590	10.0142	2.2163	11.3301	1.1055	12.6102	6.3040	6.3040	7.5162	7.5162	4.9738	4.9738	8.8459	8.8459	3.8392	3.8392	10.0880	10.0880	2.5474	2.5474	11.4136	11.4136		1.7913	1.7913	13.5215	12.7012	12.7012
H28	5.3457	6.7643	4.3058	7.9098	2.8522	9.3013	2.2064	10.4935	1.1060	11.8623	5.2293	5.5267	6.8840	7.1125	4.8376	4.4948	8.0302	7.8285	2.6296	3.1800	9.3859	9.5547	3.1171	2.5539	10.5800	10.4280	1.7913		1.7900	12.7012	11.9594	12.0926
H29	5.3457	6.7643	4.3058	7.9098	2.8522	9.3013	2.2064	10.4935	1.1060	11.8623	5.5267	5.2293	7.1125	6.8840	4.4948	4.8376	7.8285	8.0302	3.1800	2.6296	9.5547	9.3859	2.5539	3.1171	10.4280	10.5800	1.7913	1.7900		12.7012	12.0926	11.9594
H30	7.4128	6.1386	8.7320	4.8123	10.0142	3.5590	11.3301	2.2163	12.6102	1.1055	7.5162	7.5162	6.3040	6.3040	8.8459	8.8459	4.9738	4.9738	10.0880	10.0880	3.8392	3.8392	11.4136	11.4136	2.5474	2.5474	13.5215	12.7012	12.7012		1.7913	1.7913
H31	6.7643	5.3457	7.9098	4.3058	9.3013	2.8522	10.4935	2.2064	11.8623	1.1060	6.8840	7.1125	5.2293	5.5267	8.0302	7.8285	4.8376	4.4948	9.3859	9.5547	2.6296	3.1800	10.5800	10.4280	3.1171	2.5539	12.7012	11.9594	12.0926	1.7913		1.7900
H32	6.7643	5.3457	7.9098	4.3058	9.3013	2.8522	10.4935	2.2064	11.8623	1.1060	7.1125	6.8840	5.5267	5.2293	7.8285	8.0302	4.4948	4.8376	9.5547	9.3859	3.1800	2.6296	10.4280	10.5800	2.5539	3.1171	12.7012	12.0926	11.9594	1.7913	1.7900

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.050		C1	C2	H13	109.095
C1	C2	H14	109.095		C1	C3	C5	113.049
C1	C3	H15	109.003		C1	C3	H16	109.003
C2	C1	C3	113.050		C2	C1	H11	109.095
C2	C1	H12	109.095		C2	C4	C6	113.049
C2	C4	H17	109.003		C2	C4	H18	109.003
C3	C1	H11	109.160		C3	C1	H12	109.160
C3	C5	C7	113.090		C3	C5	H19	108.976
C3	C5	H20	108.976		C4	C2	H13	109.160
C4	C2	H14	109.160		C4	C6	C8	113.090
C4	C6	H21	108.976		C4	C6	H22	108.976
C5	C3	H15	109.245		C5	C3	H16	109.245
C5	C7	C9	112.597		C5	C7	H23	108.822
C5	C7	H24	108.822		C6	C4	H17	109.245
C6	C4	H18	109.245		C6	C8	C10	112.597
C6	C8	H25	108.822		C6	C8	H26	108.822
C7	C5	H19	109.272		C7	C5	H20	109.272
C7	C9	H27	111.314		C7	C9	H28	110.504
C7	C9	H29	110.504		C8	C6	H21	109.272
C8	C6	H22	109.272		C8	C10	H30	111.314
C8	C10	H31	110.504		C8	C10	H32	110.504
C9	C7	H23	109.674		C9	C7	H24	109.674
C10	C8	H25	109.674		C10	C8	H26	109.674
H11	C1	H12	107.108		H13	C2	H14	107.108
H15	C3	H16	107.123		H17	C4	H18	107.123
H19	C5	H20	107.077		H21	C6	H22	107.077
H23	C7	H24	107.093		H25	C8	H26	107.093
H27	C9	H28	108.189		H27	C9	H29	108.189
H28	C9	H29	108.034		H30	C10	H31	108.189
H30	C10	H32	108.189		H31	C10	H32	108.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability