All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-392.211602
Energy at 298.15K	-392.235449
HF Energy	-392.211602
Nuclear repulsion energy	514.521765

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 B3LYP/3-21G

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	3109	3000	0.00
2	Ag	3044	2938	0.00
3	Ag	3041	2935	0.00
4	Ag	3032	2925	0.00
5	Ag	3026	2920	0.00
6	Ag	3024	2918	0.00
7	Ag	1574	1519	0.00
8	Ag	1564	1509	0.00
9	Ag	1551	1497	0.00
10	Ag	1547	1493	0.00
11	Ag	1543	1488	0.00
12	Ag	1461	1410	0.00
13	Ag	1410	1360	0.00
14	Ag	1398	1348	0.00
15	Ag	1386	1337	0.00
16	Ag	1324	1278	0.00
17	Ag	1161	1120	0.00
18	Ag	1057	1020	0.00
19	Ag	1054	1017	0.00
20	Ag	1032	996	0.00
21	Ag	993	958	0.00
22	Ag	891	860	0.00
23	Ag	508	490	0.00
24	Ag	365	352	0.00
25	Ag	221	213	0.00
26	Ag	137	132	0.00
27	Au	3111	3002	170.05
28	Au	3096	2987	92.73
29	Au	3077	2969	2.78
30	Au	3057	2950	0.00
31	Au	3045	2938	0.01
32	Au	1568	1513	16.06
33	Au	1380	1332	0.01
34	Au	1373	1325	0.65
35	Au	1337	1290	0.02
36	Au	1261	1217	0.22
37	Au	1103	1064	0.35
38	Au	965	931	1.18
39	Au	830	801	1.48
40	Au	759	733	2.22
41	Au	747	721	11.61
42	Au	251	242	0.00
43	Au	159	154	0.00
44	Au	129	125	0.00
45	Au	58	56	0.00
46	Au	30	29	0.00
47	Bg	3111	3001	0.00
48	Bg	3086	2978	0.00
49	Bg	3067	2959	0.00
50	Bg	3050	2943	0.00
51	Bg	3044	2937	0.00
52	Bg	1568	1513	0.00
53	Bg	1381	1333	0.00
54	Bg	1368	1320	0.00
55	Bg	1362	1314	0.00
56	Bg	1301	1255	0.00
57	Bg	1232	1188	0.00
58	Bg	1038	1002	0.00
59	Bg	893	862	0.00
60	Bg	784	757	0.00
61	Bg	749	723	0.00
62	Bg	250	241	0.00
63	Bg	166	160	0.00
64	Bg	113	109	0.00
65	Bg	77	74	0.00
66	Bu	3109	3000	77.18
67	Bu	3045	2938	182.00
68	Bu	3043	2936	62.90
69	Bu	3038	2931	1.47
70	Bu	3027	2921	1.58
71	Bu	3024	2918	0.04
72	Bu	1575	1519	17.48
73	Bu	1569	1514	2.02
74	Bu	1557	1503	0.97
75	Bu	1547	1492	0.19
76	Bu	1543	1489	0.01
77	Bu	1461	1409	8.11
78	Bu	1408	1358	0.05
79	Bu	1401	1352	2.83
80	Bu	1359	1311	0.49
81	Bu	1285	1240	1.10
82	Bu	1133	1093	18.17
83	Bu	1056	1019	0.09
84	Bu	1029	993	0.25
85	Bu	969	935	0.27
86	Bu	907	875	4.19
87	Bu	481	464	0.09
88	Bu	400	386	0.16
89	Bu	244	236	0.06
90	Bu	58	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67344.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 64980.9 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 B3LYP/3-21G

A	B	C
0.27882	0.00835	0.00823

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.772	0.000
C2	-0.001	-0.772	0.000
C3	-1.423	1.371	0.000
C4	1.423	-1.371	0.000
C5	-1.423	2.915	0.000
C6	1.423	-2.915	0.000
C7	-2.847	3.514	0.000
C8	2.847	-3.514	0.000
C9	-2.832	5.057	0.000
C10	2.832	-5.057	0.000
H11	0.545	1.133	0.884
H12	0.545	1.133	-0.884
H13	-0.545	-1.133	0.884
H14	-0.545	-1.133	-0.884
H15	-1.967	1.009	-0.884
H16	-1.967	1.009	0.884
H17	1.967	-1.009	-0.884
H18	1.967	-1.009	0.884
H19	-0.880	3.277	0.884
H20	-0.880	3.277	-0.884
H21	0.880	-3.277	0.884
H22	0.880	-3.277	-0.884
H23	-3.389	3.151	-0.883
H24	-3.389	3.151	0.883
H25	3.389	-3.151	-0.883
H26	3.389	-3.151	0.883
H27	-3.850	5.464	0.000
H28	-2.312	5.436	0.887
H29	-2.312	5.436	-0.887
H30	3.850	-5.464	0.000
H31	2.312	-5.436	0.887
H32	2.312	-5.436	-0.887

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		1.5447	1.5446	2.5718	2.5728	3.9521	3.9530	5.1448	5.1372	6.4810	1.0990	1.0990	2.1702	2.1702	2.1702	2.1702	2.7965	2.7965	2.7985	2.7985	4.2369	4.2369	4.2342	4.2342	5.2580	5.2580	6.0695	5.2811	5.2811	7.3282	6.6840	6.6840
C2	1.5447		2.5718	1.5446	3.9521	2.5728	5.1448	3.9530	6.4810	5.1372	2.1702	2.1702	1.0990	1.0990	2.7965	2.7965	2.1702	2.1702	4.2369	4.2369	2.7985	2.7985	5.2580	5.2580	4.2342	4.2342	7.3282	6.6840	6.6840	6.0695	5.2811	5.2811
C3	1.5446	2.5718		3.9515	1.5444	5.1447	2.5730	6.4876	3.9470	7.7091	2.1705	2.1705	2.7966	2.7966	1.0991	1.0991	4.2352	4.2352	2.1706	2.1706	5.2617	5.2617	2.7952	2.7952	6.6616	6.6616	4.7584	4.2553	4.2553	8.6321	7.8149	7.8149
C4	2.5718	1.5446	3.9515		5.1447	1.5444	6.4876	2.5730	7.7091	3.9470	2.7966	2.7966	2.1705	2.1705	4.2352	4.2352	1.0991	1.0991	5.2617	5.2617	2.1706	2.1706	6.6616	6.6616	2.7952	2.7952	8.6321	7.8149	7.8149	4.7584	4.2553	4.2553
C5	2.5728	3.9521	1.5444	5.1447		6.4878	1.5447	7.7176	2.5644	9.0372	2.7984	2.7984	4.2355	4.2355	2.1700	2.1700	5.2606	5.2606	1.0991	1.0991	6.6654	6.6654	2.1681	2.1681	7.7928	7.7928	3.5193	2.8168	2.8168	9.8999	9.1915	9.1915
C6	3.9521	2.5728	5.1447	1.5444	6.4878		7.7176	1.5447	9.0372	2.5644	4.2355	4.2355	2.7984	2.7984	5.2606	5.2606	2.1700	2.1700	6.6654	6.6654	1.0991	1.0991	7.7928	7.7928	2.1681	2.1681	9.8999	9.1915	9.1915	3.5193	2.8168	2.8168
C7	3.9530	5.1448	2.5730	6.4876	1.5447	7.7176		9.0446	1.5439	10.2820	4.2374	4.2374	5.2604	5.2604	2.7978	2.7978	6.6642	6.6642	2.1698	2.1698	7.7964	7.7964	1.0982	1.0982	9.1694	9.1694	2.1928	2.1843	2.1843	11.2001	10.3684	10.3684
C8	5.1448	3.9530	6.4876	2.5730	7.7176	1.5447	9.0446		10.2820	1.5439	5.2604	5.2604	4.2374	4.2374	6.6642	6.6642	2.7978	2.7978	7.7964	7.7964	2.1698	2.1698	9.1694	9.1694	1.0982	1.0982	11.2001	10.3684	10.3684	2.1928	2.1843	2.1843
C9	5.1372	6.4810	3.9470	7.7091	2.5644	9.0372	1.5439	10.2820		11.5932	5.2527	5.2527	6.6584	6.6584	4.2329	4.2329	7.7859	7.7859	2.7865	2.7865	9.1666	9.1666	2.1740	2.1740	10.3372	10.3372	1.0957	1.0964	1.0964	12.4639	11.7206	11.7206
C10	6.4810	5.1372	7.7091	3.9470	9.0372	2.5644	10.2820	1.5439	11.5932		6.6584	6.6584	5.2527	5.2527	7.7859	7.7859	4.2329	4.2329	9.1666	9.1666	2.7865	2.7865	10.3372	10.3372	2.1740	2.1740	12.4639	11.7206	11.7206	1.0957	1.0964	1.0964
H11	1.0990	2.1702	2.1705	2.7966	2.7984	4.2355	4.2374	5.2604	5.2527	6.6584		1.7687	2.5141	3.0740	3.0743	2.5145	3.1208	2.5712	2.5743	3.1233	4.4226	4.7631	4.7614	4.4211	5.4370	5.1416	6.2333	5.1654	5.4608	7.4310	6.8027	7.0297
H12	1.0990	2.1702	2.1705	2.7966	2.7984	4.2355	4.2374	5.2604	5.2527	6.6584	1.7687		3.0740	2.5141	2.5145	3.0743	2.5712	3.1208	3.1233	2.5743	4.7631	4.4226	4.4211	4.7614	5.1416	5.4370	6.2333	5.4608	5.1654	7.4310	7.0297	6.8027
H13	2.1702	1.0990	2.7966	2.1705	4.2355	2.7984	5.2604	4.2374	6.6584	5.2527	2.5141	3.0740		1.7687	3.1208	2.5712	3.0743	2.5145	4.4226	4.7631	2.5743	3.1233	5.4370	5.1416	4.7614	4.4211	7.4310	6.8027	7.0297	6.2333	5.1654	5.4608
H14	2.1702	1.0990	2.7966	2.1705	4.2355	2.7984	5.2604	4.2374	6.6584	5.2527	3.0740	2.5141	1.7687		2.5712	3.1208	2.5145	3.0743	4.7631	4.4226	3.1233	2.5743	5.1416	5.4370	4.4211	4.7614	7.4310	7.0297	6.8027	6.2333	5.4608	5.1654
H15	2.1702	2.7965	1.0991	4.2352	2.1700	5.2606	2.7978	6.6642	4.2329	7.7859	3.0743	2.5145	3.1208	2.5712		1.7686	4.4212	4.7618	3.0743	2.5146	5.4410	5.1455	2.5704	3.1196	6.7814	7.0080	4.9161	4.7808	4.4403	8.7474	7.9369	7.7366
H16	2.1702	2.7965	1.0991	4.2352	2.1700	5.2606	2.7978	6.6642	4.2329	7.7859	2.5145	3.0743	2.5712	3.1208	1.7686		4.7618	4.4212	2.5146	3.0743	5.1455	5.4410	3.1196	2.5704	7.0080	6.7814	4.9161	4.4403	4.7808	8.7474	7.7366	7.9369
H17	2.7965	2.1702	4.2352	1.0991	5.2606	2.1700	6.6642	2.7978	7.7859	4.2329	3.1208	2.5712	3.0743	2.5145	4.4212	4.7618		1.7686	5.4410	5.1455	3.0743	2.5146	6.7814	7.0080	2.5704	3.1196	8.7474	7.9369	7.7366	4.9161	4.7808	4.4403
H18	2.7965	2.1702	4.2352	1.0991	5.2606	2.1700	6.6642	2.7978	7.7859	4.2329	2.5712	3.1208	2.5145	3.0743	4.7618	4.4212	1.7686		5.1455	5.4410	2.5146	3.0743	7.0080	6.7814	3.1196	2.5704	8.7474	7.7366	7.9369	4.9161	4.4403	4.7808
H19	2.7985	4.2369	2.1706	5.2617	1.0991	6.6654	2.1698	7.7964	2.7865	9.1666	2.5743	3.1233	4.4226	4.7631	3.0743	2.5146	5.4410	5.1455		1.7685	6.7862	7.0128	3.0720	2.5124	7.9158	7.7159	3.7929	2.5911	3.1389	9.9776	9.2796	9.4472
H20	2.7985	4.2369	2.1706	5.2617	1.0991	6.6654	2.1698	7.7964	2.7865	9.1666	3.1233	2.5743	4.7631	4.4226	2.5146	3.0743	5.1455	5.4410	1.7685		7.0128	6.7862	2.5124	3.0720	7.7159	7.9158	3.7929	3.1389	2.5911	9.9776	9.4472	9.2796
H21	4.2369	2.7985	5.2617	2.1706	6.6654	1.0991	7.7964	2.1698	9.1666	2.7865	4.4226	4.7631	2.5743	3.1233	5.4410	5.1455	3.0743	2.5146	6.7862	7.0128		1.7685	7.9158	7.7159	3.0720	2.5124	9.9776	9.2796	9.4472	3.7929	2.5911	3.1389
H22	4.2369	2.7985	5.2617	2.1706	6.6654	1.0991	7.7964	2.1698	9.1666	2.7865	4.7631	4.4226	3.1233	2.5743	5.1455	5.4410	2.5146	3.0743	7.0128	6.7862	1.7685		7.7159	7.9158	2.5124	3.0720	9.9776	9.4472	9.2796	3.7929	3.1389	2.5911
H23	4.2342	5.2580	2.7952	6.6616	2.1681	7.7928	1.0982	9.1694	2.1740	10.3372	4.7614	4.4211	5.4370	5.1416	2.5704	3.1196	6.7814	7.0080	3.0720	2.5124	7.9158	7.7159		1.7669	9.2543	9.4215	2.5186	3.0857	2.5269	11.2866	10.4580	10.3070
H24	4.2342	5.2580	2.7952	6.6616	2.1681	7.7928	1.0982	9.1694	2.1740	10.3372	4.4211	4.7614	5.1416	5.4370	3.1196	2.5704	7.0080	6.7814	2.5124	3.0720	7.7159	7.9158	1.7669		9.4215	9.2543	2.5186	2.5269	3.0857	11.2866	10.3070	10.4580
H25	5.2580	4.2342	6.6616	2.7952	7.7928	2.1681	9.1694	1.0982	10.3372	2.1740	5.4370	5.1416	4.7614	4.4211	6.7814	7.0080	2.5704	3.1196	7.9158	7.7159	3.0720	2.5124	9.2543	9.4215		1.7669	11.2866	10.4580	10.3070	2.5186	3.0857	2.5269
H26	5.2580	4.2342	6.6616	2.7952	7.7928	2.1681	9.1694	1.0982	10.3372	2.1740	5.1416	5.4370	4.4211	4.7614	7.0080	6.7814	3.1196	2.5704	7.7159	7.9158	2.5124	3.0720	9.4215	9.2543	1.7669		11.2866	10.3070	10.4580	2.5186	2.5269	3.0857
H27	6.0695	7.3282	4.7584	8.6321	3.5193	9.8999	2.1928	11.2001	1.0957	12.4639	6.2333	6.2333	7.4310	7.4310	4.9161	4.9161	8.7474	8.7474	3.7929	3.7929	9.9776	9.9776	2.5186	2.5186	11.2866	11.2866		1.7761	1.7761	13.3677	12.5526	12.5526
H28	5.2811	6.6840	4.2553	7.8149	2.8168	9.1915	2.1843	10.3684	1.0964	11.7206	5.1654	5.4608	6.8027	7.0297	4.7808	4.4403	7.9369	7.7366	2.5911	3.1389	9.2796	9.4472	3.0857	2.5269	10.4580	10.3070	1.7761		1.7748	12.5526	11.8151	11.9476
H29	5.2811	6.6840	4.2553	7.8149	2.8168	9.1915	2.1843	10.3684	1.0964	11.7206	5.4608	5.1654	7.0297	6.8027	4.4403	4.7808	7.7366	7.9369	3.1389	2.5911	9.4472	9.2796	2.5269	3.0857	10.3070	10.4580	1.7761	1.7748		12.5526	11.9476	11.8151
H30	7.3282	6.0695	8.6321	4.7584	9.8999	3.5193	11.2001	2.1928	12.4639	1.0957	7.4310	7.4310	6.2333	6.2333	8.7474	8.7474	4.9161	4.9161	9.9776	9.9776	3.7929	3.7929	11.2866	11.2866	2.5186	2.5186	13.3677	12.5526	12.5526		1.7761	1.7761
H31	6.6840	5.2811	7.8149	4.2553	9.1915	2.8168	10.3684	2.1843	11.7206	1.0964	6.8027	7.0297	5.1654	5.4608	7.9369	7.7366	4.7808	4.4403	9.2796	9.4472	2.5911	3.1389	10.4580	10.3070	3.0857	2.5269	12.5526	11.8151	11.9476	1.7761		1.7748
H32	6.6840	5.2811	7.8149	4.2553	9.1915	2.8168	10.3684	2.1843	11.7206	1.0964	7.0297	6.8027	5.4608	5.1654	7.7366	7.9369	4.4403	4.7808	9.4472	9.2796	3.1389	2.5911	10.3070	10.4580	2.5269	3.0857	12.5526	11.9476	11.8151	1.7761	1.7748

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.712		C1	C2	H13	109.190
C1	C2	H14	109.190		C1	C3	C5	112.790
C1	C3	H15	109.190		C1	C3	H16	109.190
C2	C1	C3	112.712		C2	C1	H11	109.190
C2	C1	H12	109.190		C2	C4	C6	112.790
C2	C4	H17	109.190		C2	C4	H18	109.190
C3	C1	H11	109.217		C3	C1	H12	109.217
C3	C5	C7	112.797		C3	C5	H19	109.228
C3	C5	H20	109.228		C4	C2	H13	109.217
C4	C2	H14	109.217		C4	C6	C8	112.797
C4	C6	H21	109.228		C4	C6	H22	109.228
C5	C3	H15	109.185		C5	C3	H16	109.185
C5	C7	C9	112.257		C5	C7	H23	109.074
C5	C7	H24	109.074		C6	C4	H17	109.185
C6	C4	H18	109.185		C6	C8	C10	112.257
C6	C8	H25	109.074		C6	C8	H26	109.074
C7	C5	H19	109.152		C7	C5	H20	109.152
C7	C9	H27	111.216		C7	C9	H28	110.493
C7	C9	H29	110.493		C8	C6	H21	109.152
C8	C6	H22	109.152		C8	C10	H30	111.216
C8	C10	H31	110.493		C8	C10	H32	110.493
C9	C7	H23	109.589		C9	C7	H24	109.589
C10	C8	H25	109.589		C10	C8	H26	109.589
H11	C1	H12	107.162		H13	C2	H14	107.162
H15	C3	H16	107.143		H17	C4	H18	107.143
H19	C5	H20	107.124		H21	C6	H22	107.124
H23	C7	H24	107.119		H25	C8	H26	107.119
H27	C9	H28	108.235		H27	C9	H29	108.235
H28	C9	H29	108.066		H30	C10	H31	108.235
H30	C10	H32	108.235		H31	C10	H32	108.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.363
2	C	-0.363
3	C	-0.363
4	C	-0.363
5	C	-0.356
6	C	-0.356
7	C	-0.377
8	C	-0.377
9	C	-0.551
10	C	-0.551
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.181
15	H	0.181
16	H	0.181
17	H	0.181
18	H	0.181
19	H	0.181
20	H	0.181
21	H	0.181
22	H	0.181
23	H	0.184
24	H	0.184
25	H	0.184
26	H	0.184
27	H	0.185
28	H	0.185
29	H	0.185
30	H	0.185
31	H	0.185
32	H	0.185

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 -68.595 0.112 0.000 y 0.112 -69.436 0.000 z 0.000 0.000 -67.252

Traceless   x y z x -0.251 0.112 0.000 y 0.112 -1.512 0.000 z 0.000 0.000 1.763

Polar 3z2-r2 3.527 x2-y2 0.840 xy 0.112 xz 0.000 yz 0.000

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

	x	y	z
x	15.211	-2.782	0.000
y	-2.782	17.927	0.000
z	0.000	0.000	13.235

<r²> (average value of r²) Ų

<r2>	1273.797
(<r2>)1/2	35.690