All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-389.634499
Energy at 298.15K	-389.657756
HF Energy	-389.634499
Nuclear repulsion energy	513.486931

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 mPW1PW91/STO-3G

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	3531	3103	0.00
2	Ag	3391	2980	0.00
3	Ag	3386	2976	0.00
4	Ag	3380	2971	0.00
5	Ag	3377	2968	0.00
6	Ag	3356	2950	0.00
7	Ag	1715	1507	0.00
8	Ag	1707	1500	0.00
9	Ag	1693	1488	0.00
10	Ag	1683	1479	0.00
11	Ag	1682	1478	0.00
12	Ag	1594	1401	0.00
13	Ag	1585	1393	0.00
14	Ag	1561	1372	0.00
15	Ag	1493	1312	0.00
16	Ag	1400	1231	0.00
17	Ag	1259	1106	0.00
18	Ag	1179	1037	0.00
19	Ag	1178	1036	0.00
20	Ag	1148	1009	0.00
21	Ag	1129	992	0.00
22	Ag	991	871	0.00
23	Ag	522	459	0.00
24	Ag	374	329	0.00
25	Ag	233	205	0.00
26	Ag	141	124	0.00
27	Au	3532	3104	6.43
28	Au	3509	3084	20.36
29	Au	3501	3077	1.33
30	Au	3490	3067	0.14
31	Au	3482	3060	0.02
32	Au	1703	1497	7.70
33	Au	1457	1280	0.00
34	Au	1452	1276	0.09
35	Au	1420	1248	0.03
36	Au	1352	1188	0.36
37	Au	1157	1017	0.28
38	Au	1019	895	1.08
39	Au	878	772	1.62
40	Au	799	703	2.98
41	Au	782	687	18.35
42	Au	242	213	0.00
43	Au	154	135	0.00
44	Au	125	110	0.00
45	Au	55	48	0.00
46	Au	30	27	0.00
47	Bg	3532	3104	0.00
48	Bg	3505	3081	0.00
49	Bg	3495	3072	0.00
50	Bg	3485	3063	0.00
51	Bg	3480	3058	0.00
52	Bg	1703	1497	0.00
53	Bg	1458	1281	0.00
54	Bg	1450	1274	0.00
55	Bg	1442	1267	0.00
56	Bg	1388	1220	0.00
57	Bg	1327	1167	0.00
58	Bg	1093	961	0.00
59	Bg	944	830	0.00
60	Bg	829	728	0.00
61	Bg	786	691	0.00
62	Bg	242	212	0.00
63	Bg	160	141	0.00
64	Bg	110	96	0.00
65	Bg	75	66	0.00
66	Bu	3531	3103	3.49
67	Bu	3391	2981	32.69
68	Bu	3389	2978	0.80
69	Bu	3383	2973	0.07
70	Bu	3378	2969	0.02
71	Bu	3356	2950	5.41
72	Bu	1716	1508	7.65
73	Bu	1712	1505	0.22
74	Bu	1700	1494	0.18
75	Bu	1687	1482	0.28
76	Bu	1681	1478	0.43
77	Bu	1594	1401	0.88
78	Bu	1578	1387	0.40
79	Bu	1532	1347	1.72
80	Bu	1447	1272	3.50
81	Bu	1355	1191	11.67
82	Bu	1226	1077	4.52
83	Bu	1181	1038	0.02
84	Bu	1162	1022	0.04
85	Bu	1102	969	0.15
86	Bu	999	878	5.59
87	Bu	493	434	0.11
88	Bu	417	367	0.16
89	Bu	251	221	0.13
90	Bu	59	52	0.02

Unscaled Zero Point Vibrational Energy (zpe) 74323.6 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 65323.0 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 mPW1PW91/STO-3G

A	B	C
0.27726	0.00833	0.00821

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.775	0.000
C2	-0.001	-0.775	0.000
C3	-1.432	1.366	0.000
C4	1.432	-1.366	0.000
C5	-1.432	2.915	0.000
C6	1.432	-2.915	0.000
C7	-2.865	3.505	0.000
C8	2.865	-3.505	0.000
C9	-2.866	5.050	0.000
C10	2.866	-5.050	0.000
H11	0.545	1.138	0.886
H12	0.545	1.138	-0.886
H13	-0.545	-1.138	0.886
H14	-0.545	-1.138	-0.886
H15	-1.975	1.002	-0.886
H16	-1.975	1.002	0.886
H17	1.975	-1.002	-0.886
H18	1.975	-1.002	0.886
H19	-0.889	3.280	0.886
H20	-0.889	3.280	-0.886
H21	0.889	-3.280	0.886
H22	0.889	-3.280	-0.886
H23	-3.408	3.139	-0.886
H24	-3.408	3.139	0.886
H25	3.408	-3.139	-0.886
H26	3.408	-3.139	0.886
H27	-3.893	5.438	0.000
H28	-2.352	5.438	0.889
H29	-2.352	5.438	-0.889
H30	3.893	-5.438	0.000
H31	2.352	-5.438	0.889
H32	2.352	-5.438	-0.889

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		1.5499	1.5499	2.5747	2.5757	3.9579	3.9584	5.1499	5.1476	6.4915	1.1009	1.1009	2.1777	2.1777	2.1776	2.1776	2.7999	2.7999	2.8018	2.8018	4.2441	4.2441	4.2418	4.2418	5.2641	5.2641	6.0750	5.2985	5.2985	7.3311	6.7024	6.7024
C2	1.5499		2.5747	1.5499	3.9579	2.5757	5.1499	3.9584	6.4915	5.1476	2.1777	2.1777	1.1009	1.1009	2.7999	2.7999	2.1776	2.1776	4.2441	4.2441	2.8018	2.8018	5.2641	5.2641	4.2418	4.2418	7.3311	6.7024	6.7024	6.0750	5.2985	5.2985
C3	1.5499	2.5747		3.9574	1.5497	5.1505	2.5752	6.4953	3.9538	7.7223	2.1778	2.1778	2.8001	2.8001	1.1009	1.1009	4.2424	4.2424	2.1778	2.1778	5.2677	5.2677	2.7989	2.7989	6.6708	6.6708	4.7581	4.2689	4.2689	8.6394	7.8359	7.8359
C4	2.5747	1.5499	3.9574		5.1505	1.5497	6.4953	2.5752	7.7223	3.9538	2.8001	2.8001	2.1778	2.1778	4.2424	4.2424	1.1009	1.1009	5.2677	5.2677	2.1778	2.1778	6.6708	6.6708	2.7989	2.7989	8.6394	7.8359	7.8359	4.7581	4.2689	4.2689
C5	2.5757	3.9579	1.5497	5.1505		6.4959	1.5500	7.7256	2.5719	9.0510	2.8016	2.8016	4.2429	4.2429	2.1774	2.1774	5.2666	5.2666	1.1009	1.1009	6.6744	6.6744	2.1767	2.1767	7.8015	7.8015	3.5242	2.8288	2.8288	9.9059	9.2136	9.2136
C6	3.9579	2.5757	5.1505	1.5497	6.4959		7.7256	1.5500	9.0510	2.5719	4.2429	4.2429	2.8016	2.8016	5.2666	5.2666	2.1774	2.1774	6.6744	6.6744	1.1009	1.1009	7.8015	7.8015	2.1767	2.1767	9.9059	9.2136	9.2136	3.5242	2.8288	2.8288
C7	3.9584	5.1499	2.5752	6.4953	1.5500	7.7256		9.0542	1.5452	10.2975	4.2443	4.2443	5.2658	5.2658	2.8003	2.8003	6.6729	6.6729	2.1775	2.1775	7.8045	7.8045	1.1009	1.1009	9.1804	9.1804	2.1890	2.1889	2.1889	11.2092	10.3920	10.3920
C8	5.1499	3.9584	6.4953	2.5752	7.7256	1.5500	9.0542		10.2975	1.5452	5.2658	5.2658	4.2443	4.2443	6.6729	6.6729	2.8003	2.8003	7.8045	7.8045	2.1775	2.1775	9.1804	9.1804	1.1009	1.1009	11.2092	10.3920	10.3920	2.1890	2.1889	2.1889
C9	5.1476	6.4915	3.9538	7.7223	2.5719	9.0510	1.5452	10.2975		11.6135	5.2650	5.2650	6.6685	6.6685	4.2387	4.2387	7.8006	7.8006	2.7979	2.7979	9.1799	9.1799	2.1746	2.1746	10.3542	10.3542	1.0977	1.0976	1.0976	12.4772	11.7485	11.7485
C10	6.4915	5.1476	7.7223	3.9538	9.0510	2.5719	10.2975	1.5452	11.6135		6.6685	6.6685	5.2650	5.2650	7.8006	7.8006	4.2387	4.2387	9.1799	9.1799	2.7979	2.7979	10.3542	10.3542	2.1746	2.1746	12.4772	11.7485	11.7485	1.0977	1.0976	1.0976
H11	1.1009	2.1777	2.1778	2.8001	2.8016	4.2429	4.2443	5.2658	5.2650	6.6685		1.7713	2.5236	3.0832	3.0832	2.5237	3.1248	2.5742	2.5770	3.1270	4.4313	4.7722	4.7710	4.4300	5.4434	5.1472	6.2420	5.1848	5.4800	7.4323	6.8204	7.0474
H12	1.1009	2.1777	2.1778	2.8001	2.8016	4.2429	4.2443	5.2658	5.2650	6.6685	1.7713		3.0832	2.5236	2.5237	3.0832	2.5742	3.1248	3.1270	2.5770	4.7722	4.4313	4.4300	4.7710	5.1472	5.4434	6.2420	5.4800	5.1848	7.4323	7.0474	6.8204
H13	2.1777	1.1009	2.8001	2.1778	4.2429	2.8016	5.2658	4.2443	6.6685	5.2650	2.5236	3.0832		1.7713	3.1248	2.5742	3.0832	2.5237	4.4313	4.7722	2.5770	3.1270	5.4434	5.1472	4.7710	4.4300	7.4323	6.8204	7.0474	6.2420	5.1848	5.4800
H14	2.1777	1.1009	2.8001	2.1778	4.2429	2.8016	5.2658	4.2443	6.6685	5.2650	3.0832	2.5236	1.7713		2.5742	3.1248	2.5237	3.0832	4.7722	4.4313	3.1270	2.5770	5.1472	5.4434	4.4300	4.7710	7.4323	7.0474	6.8204	6.2420	5.4800	5.1848
H15	2.1776	2.7999	1.1009	4.2424	2.1774	5.2666	2.8003	6.6729	4.2387	7.8006	3.0832	2.5237	3.1248	2.5742		1.7712	4.4297	4.7707	3.0832	2.5236	5.4472	5.1512	2.5730	3.1236	6.7916	7.0187	4.9131	4.7930	4.4524	8.7573	7.9593	7.7590
H16	2.1776	2.7999	1.1009	4.2424	2.1774	5.2666	2.8003	6.6729	4.2387	7.8006	2.5237	3.0832	2.5742	3.1248	1.7712		4.7707	4.4297	2.5236	3.0832	5.1512	5.4472	3.1236	2.5730	7.0187	6.7916	4.9131	4.4524	4.7930	8.7573	7.7590	7.9593
H17	2.7999	2.1776	4.2424	1.1009	5.2666	2.1774	6.6729	2.8003	7.8006	4.2387	3.1248	2.5742	3.0832	2.5237	4.4297	4.7707		1.7712	5.4472	5.1512	3.0832	2.5236	6.7916	7.0187	2.5730	3.1236	8.7573	7.9593	7.7590	4.9131	4.7930	4.4524
H18	2.7999	2.1776	4.2424	1.1009	5.2666	2.1774	6.6729	2.8003	7.8006	4.2387	2.5742	3.1248	2.5237	3.0832	4.7707	4.4297	1.7712		5.1512	5.4472	2.5236	3.0832	7.0187	6.7916	3.1236	2.5730	8.7573	7.7590	7.9593	4.9131	4.4524	4.7930
H19	2.8018	4.2441	2.1778	5.2677	1.1009	6.6744	2.1775	7.8045	2.7979	9.1799	2.5770	3.1270	4.4313	4.7722	3.0832	2.5236	5.4472	5.1512		1.7712	6.7960	7.0230	3.0823	2.5226	7.9247	7.7242	3.8035	2.6078	3.1542	9.9822	9.3009	9.4687
H20	2.8018	4.2441	2.1778	5.2677	1.1009	6.6744	2.1775	7.8045	2.7979	9.1799	3.1270	2.5770	4.7722	4.4313	2.5236	3.0832	5.1512	5.4472	1.7712		7.0230	6.7960	2.5226	3.0823	7.7242	7.9247	3.8035	3.1542	2.6078	9.9822	9.4687	9.3009
H21	4.2441	2.8018	5.2677	2.1778	6.6744	1.1009	7.8045	2.1775	9.1799	2.7979	4.4313	4.7722	2.5770	3.1270	5.4472	5.1512	3.0832	2.5236	6.7960	7.0230		1.7712	7.9247	7.7242	3.0823	2.5226	9.9822	9.3009	9.4687	3.8035	2.6078	3.1542
H22	4.2441	2.8018	5.2677	2.1778	6.6744	1.1009	7.8045	2.1775	9.1799	2.7979	4.7722	4.4313	3.1270	2.5770	5.1512	5.4472	2.5236	3.0832	7.0230	6.7960	1.7712		7.7242	7.9247	2.5226	3.0823	9.9822	9.4687	9.3009	3.8035	3.1542	2.6078
H23	4.2418	5.2641	2.7989	6.6708	2.1767	7.8015	1.1009	9.1804	2.1746	10.3542	4.7710	4.4300	5.4434	5.1472	2.5730	3.1236	6.7916	7.0187	3.0823	2.5226	7.9247	7.7242		1.7710	9.2665	9.4343	2.5105	3.0900	2.5298	11.2982	10.4832	10.3320
H24	4.2418	5.2641	2.7989	6.6708	2.1767	7.8015	1.1009	9.1804	2.1746	10.3542	4.4300	4.7710	5.1472	5.4434	3.1236	2.5730	7.0187	6.7916	2.5226	3.0823	7.7242	7.9247	1.7710		9.4343	9.2665	2.5105	2.5298	3.0900	11.2982	10.3320	10.4832
H25	5.2641	4.2418	6.6708	2.7989	7.8015	2.1767	9.1804	1.1009	10.3542	2.1746	5.4434	5.1472	4.7710	4.4300	6.7916	7.0187	2.5730	3.1236	7.9247	7.7242	3.0823	2.5226	9.2665	9.4343		1.7710	11.2982	10.4832	10.3320	2.5105	3.0900	2.5298
H26	5.2641	4.2418	6.6708	2.7989	7.8015	2.1767	9.1804	1.1009	10.3542	2.1746	5.1472	5.4434	4.4300	4.7710	7.0187	6.7916	3.1236	2.5730	7.7242	7.9247	2.5226	3.0823	9.4343	9.2665	1.7710		11.2982	10.3320	10.4832	2.5105	2.5298	3.0900
H27	6.0750	7.3311	4.7581	8.6394	3.5242	9.9059	2.1890	11.2092	1.0977	12.4772	6.2420	6.2420	7.4323	7.4323	4.9131	4.9131	8.7573	8.7573	3.8035	3.8035	9.9822	9.9822	2.5105	2.5105	11.2982	11.2982		1.7789	1.7789	13.3752	12.5729	12.5729
H28	5.2985	6.7024	4.2689	7.8359	2.8288	9.2136	2.1889	10.3920	1.0976	11.7485	5.1848	5.4800	6.8204	7.0474	4.7930	4.4524	7.9593	7.7590	2.6078	3.1542	9.3009	9.4687	3.0900	2.5298	10.4832	10.3320	1.7789		1.7776	12.5729	11.8503	11.9829
H29	5.2985	6.7024	4.2689	7.8359	2.8288	9.2136	2.1889	10.3920	1.0976	11.7485	5.4800	5.1848	7.0474	6.8204	4.4524	4.7930	7.7590	7.9593	3.1542	2.6078	9.4687	9.3009	2.5298	3.0900	10.3320	10.4832	1.7789	1.7776		12.5729	11.9829	11.8503
H30	7.3311	6.0750	8.6394	4.7581	9.9059	3.5242	11.2092	2.1890	12.4772	1.0977	7.4323	7.4323	6.2420	6.2420	8.7573	8.7573	4.9131	4.9131	9.9822	9.9822	3.8035	3.8035	11.2982	11.2982	2.5105	2.5105	13.3752	12.5729	12.5729		1.7789	1.7789
H31	6.7024	5.2985	7.8359	4.2689	9.2136	2.8288	10.3920	2.1889	11.7485	1.0976	6.8204	7.0474	5.1848	5.4800	7.9593	7.7590	4.7930	4.4524	9.3009	9.4687	2.6078	3.1542	10.4832	10.3320	3.0900	2.5298	12.5729	11.8503	11.9829	1.7789		1.7776
H32	6.7024	5.2985	7.8359	4.2689	9.2136	2.8288	10.3920	2.1889	11.7485	1.0976	7.0474	6.8204	5.4800	5.1848	7.7590	7.9593	4.4524	4.7930	9.4687	9.3009	3.1542	2.6078	10.3320	10.4832	2.5298	3.0900	12.5729	11.9829	11.8503	1.7789	1.7776

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.326		C1	C2	H13	109.307
C1	C2	H14	109.307		C1	C3	C5	112.402
C1	C3	H15	109.297		C1	C3	H16	109.297
C2	C1	C3	112.326		C2	C1	H11	109.307
C2	C1	H12	109.307		C2	C4	C6	112.402
C2	C4	H17	109.297		C2	C4	H18	109.297
C3	C1	H11	109.317		C3	C1	H12	109.317
C3	C5	C7	112.359		C3	C5	H19	109.329
C3	C5	H20	109.329		C4	C2	H13	109.317
C4	C2	H14	109.317		C4	C6	C8	112.359
C4	C6	H21	109.329		C4	C6	H22	109.329
C5	C3	H15	109.295		C5	C3	H16	109.295
C5	C7	C9	112.385		C5	C7	H23	109.221
C5	C7	H24	109.221		C6	C4	H17	109.295
C6	C4	H18	109.295		C6	C8	C10	112.385
C6	C8	H25	109.221		C6	C8	H26	109.221
C7	C5	H19	109.283		C7	C5	H20	109.283
C7	C9	H27	110.700		C7	C9	H28	110.697
C7	C9	H29	110.697		C8	C6	H21	109.283
C8	C6	H22	109.283		C8	C10	H30	110.700
C8	C10	H31	110.697		C8	C10	H32	110.697
C9	C7	H23	109.385		C9	C7	H24	109.385
C10	C8	H25	109.385		C10	C8	H26	109.385
H11	C1	H12	107.128		H13	C2	H14	107.128
H15	C3	H16	107.114		H17	C4	H18	107.114
H19	C5	H20	107.118		H21	C6	H22	107.118
H23	C7	H24	107.102		H25	C8	H26	107.102
H27	C9	H28	108.255		H27	C9	H29	108.255
H28	C9	H29	108.141		H30	C10	H31	108.255
H30	C10	H32	108.255		H31	C10	H32	108.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.139
2	C	-0.139
3	C	-0.139
4	C	-0.139
5	C	-0.138
6	C	-0.138
7	C	-0.137
8	C	-0.137
9	C	-0.231
10	C	-0.231
11	H	0.069
12	H	0.069
13	H	0.069
14	H	0.069
15	H	0.069
16	H	0.069
17	H	0.069
18	H	0.069
19	H	0.069
20	H	0.069
21	H	0.069
22	H	0.069
23	H	0.071
24	H	0.071
25	H	0.071
26	H	0.071
27	H	0.076
28	H	0.075
29	H	0.075
30	H	0.076
31	H	0.075
32	H	0.075

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 -63.415 0.421 0.000 y 0.421 -64.348 0.000 z 0.000 0.000 -62.293

Traceless   x y z x -0.094 0.421 0.000 y 0.421 -1.495 0.000 z 0.000 0.000 1.589

Polar 3z2-r2 3.178 x2-y2 0.934 xy 0.421 xz 0.000 yz 0.000

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

	x	y	z
x	8.174	-1.303	0.000
y	-1.303	9.380	0.000
z	0.000	0.000	7.305

<r²> (average value of r²) Ų

<r2>	1274.537
(<r2>)1/2	35.701