All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-394.422693
Energy at 298.15K	-394.446385
HF Energy	-394.422693
Nuclear repulsion energy	516.463438

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/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	3087	2983	0.00
2	Ag	3023	2922	0.00
3	Ag	3014	2912	0.00
4	Ag	3003	2902	0.00
5	Ag	3000	2899	0.00
6	Ag	2996	2895	0.00
7	Ag	1529	1477	0.00
8	Ag	1518	1467	0.00
9	Ag	1506	1455	0.00
10	Ag	1501	1450	0.00
11	Ag	1497	1447	0.00
12	Ag	1427	1379	0.00
13	Ag	1413	1365	0.00
14	Ag	1409	1361	0.00
15	Ag	1364	1318	0.00
16	Ag	1290	1247	0.00
17	Ag	1156	1117	0.00
18	Ag	1072	1036	0.00
19	Ag	1069	1033	0.00
20	Ag	1038	1003	0.00
21	Ag	1015	981	0.00
22	Ag	894	864	0.00
23	Ag	504	487	0.00
24	Ag	361	349	0.00
25	Ag	221	214	0.00
26	Ag	135	130	0.00
27	Au	3083	2979	191.75
28	Au	3060	2957	213.13
29	Au	3042	2940	7.13
30	Au	3023	2921	0.01
31	Au	3012	2910	0.07
32	Au	1519	1468	17.06
33	Au	1357	1311	0.01
34	Au	1348	1303	0.92
35	Au	1308	1264	0.15
36	Au	1234	1192	0.01
37	Au	1066	1030	0.10
38	Au	939	907	0.50
39	Au	809	782	0.77
40	Au	741	716	1.48
41	Au	732	707	6.84
42	Au	248	240	0.00
43	Au	153	148	0.00
44	Au	128	124	0.00
45	Au	54	52	0.01
46	Au	31	30	0.00
47	Bg	3083	2979	0.00
48	Bg	3051	2949	0.00
49	Bg	3033	2930	0.00
50	Bg	3016	2914	0.00
51	Bg	3011	2910	0.00
52	Bg	1519	1468	0.00
53	Bg	1358	1312	0.00
54	Bg	1344	1299	0.00
55	Bg	1335	1290	0.00
56	Bg	1272	1229	0.00
57	Bg	1210	1169	0.00
58	Bg	1007	973	0.00
59	Bg	870	841	0.00
60	Bg	765	739	0.00
61	Bg	733	708	0.00
62	Bg	247	239	0.00
63	Bg	162	157	0.00
64	Bg	106	102	0.00
65	Bg	78	75	0.00
66	Bu	3087	2983	110.27
67	Bu	3023	2922	118.08
68	Bu	3016	2915	254.85
69	Bu	3009	2908	1.55
70	Bu	2998	2897	3.58
71	Bu	2996	2895	0.02
72	Bu	1531	1480	18.41
73	Bu	1524	1473	2.02
74	Bu	1512	1461	1.12
75	Bu	1501	1450	0.34
76	Bu	1497	1447	0.00
77	Bu	1427	1379	5.44
78	Bu	1414	1367	1.81
79	Bu	1392	1345	1.15
80	Bu	1328	1283	0.98
81	Bu	1250	1208	0.52
82	Bu	1119	1081	6.74
83	Bu	1073	1037	0.22
84	Bu	1050	1014	0.51
85	Bu	987	954	0.01
86	Bu	906	875	3.43
87	Bu	476	460	0.02
88	Bu	399	386	0.13
89	Bu	242	234	0.01
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66468.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 64228.5 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/6-311G*

A	B	C
0.28440	0.00839	0.00828

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.766	0.000
C2	-0.002	-0.766	0.000
C3	-1.401	1.382	0.000
C4	1.401	-1.382	0.000
C5	-1.401	2.915	0.000
C6	1.401	-2.915	0.000
C7	-2.805	3.530	0.000
C8	2.805	-3.530	0.000
C9	-2.795	5.061	0.000
C10	2.795	-5.061	0.000
H11	0.557	1.127	0.876
H12	0.557	1.127	-0.876
H13	-0.557	-1.127	0.876
H14	-0.557	-1.127	-0.876
H15	-1.956	1.020	-0.876
H16	-1.956	1.020	0.876
H17	1.956	-1.020	-0.876
H18	1.956	-1.020	0.876
H19	-0.847	3.278	0.876
H20	-0.847	3.278	-0.876
H21	0.847	-3.278	0.876
H22	0.847	-3.278	-0.876
H23	-3.359	3.168	-0.875
H24	-3.359	3.168	0.875
H25	3.359	-3.168	-0.875
H26	3.359	-3.168	0.875
H27	-3.810	5.470	0.000
H28	-2.281	5.455	0.882
H29	-2.281	5.455	-0.882
H30	3.810	-5.470	0.000
H31	2.281	-5.455	0.882
H32	2.281	-5.455	-0.882

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		1.5325	1.5325	2.5644	2.5660	3.9381	3.9390	5.1299	5.1249	6.4619	1.0980	1.0980	2.1599	2.1599	2.1598	2.1598	2.7890	2.7890	2.7924	2.7924	4.2236	4.2236	4.2224	4.2224	5.2456	5.2456	6.0537	5.2893	5.2893	7.3065	6.6844	6.6844
C2	1.5325		2.5644	1.5325	3.9381	2.5660	5.1299	3.9390	6.4619	5.1249	2.1599	2.1599	1.0980	1.0980	2.7890	2.7890	2.1598	2.1598	4.2236	4.2236	2.7924	2.7924	5.2456	5.2456	4.2224	4.2224	7.3065	6.6844	6.6844	6.0537	5.2893	5.2893
C3	1.5325	2.5644		3.9371	1.5322	5.1304	2.5656	6.4673	3.9334	7.6893	2.1601	2.1601	2.7894	2.7894	1.0980	1.0980	4.2206	4.2206	2.1604	2.1604	5.2483	5.2483	2.7904	2.7904	6.6434	6.6434	4.7438	4.2591	4.2591	8.6085	7.8162	7.8162
C4	2.5644	1.5325	3.9371		5.1304	1.5322	6.4673	2.5656	7.6893	3.9334	2.7894	2.7894	2.1601	2.1601	4.2206	4.2206	1.0980	1.0980	5.2483	5.2483	2.1604	2.1604	6.6434	6.6434	2.7904	2.7904	8.6085	7.8162	7.8162	4.7438	4.2591	4.2591
C5	2.5660	3.9381	1.5322	5.1304		6.4682	1.5325	7.6960	2.5589	9.0121	2.7920	2.7920	4.2214	4.2214	2.1593	2.1593	5.2464	5.2464	1.0982	1.0982	6.6464	6.6464	2.1590	2.1590	7.7735	7.7735	3.5110	2.8296	2.8296	9.8717	9.1867	9.1867
C6	3.9381	2.5660	5.1304	1.5322	6.4682		7.6960	1.5325	9.0121	2.5589	4.2214	4.2214	2.7920	2.7920	5.2464	5.2464	2.1593	2.1593	6.6464	6.6464	1.0982	1.0982	7.7735	7.7735	2.1590	2.1590	9.8717	9.1867	9.1867	3.5110	2.8296	2.8296
C7	3.9390	5.1299	2.5656	6.4673	1.5325	7.6960		9.0175	1.5306	10.2549	4.2237	4.2237	5.2455	5.2455	2.7903	2.7903	6.6439	6.6439	2.1592	2.1592	7.7754	7.7754	1.0971	1.0971	9.1447	9.1447	2.1843	2.1815	2.1815	11.1690	10.3625	10.3625
C8	5.1299	3.9390	6.4673	2.5656	7.6960	1.5325	9.0175		10.2549	1.5306	5.2455	5.2455	4.2237	4.2237	6.6439	6.6439	2.7903	2.7903	7.7754	7.7754	2.1592	2.1592	9.1447	9.1447	1.0971	1.0971	11.1690	10.3625	10.3625	2.1843	2.1815	2.1815
C9	5.1249	6.4619	3.9334	7.6893	2.5589	9.0121	1.5306	10.2549		11.5626	5.2414	5.2414	6.6386	6.6386	4.2183	4.2183	7.7667	7.7667	2.7819	2.7819	9.1417	9.1417	2.1597	2.1597	10.3128	10.3128	1.0937	1.0947	1.0947	12.4302	11.7104	11.7104
C10	6.4619	5.1249	7.6893	3.9334	9.0121	2.5589	10.2549	1.5306	11.5626		6.6386	6.6386	5.2414	5.2414	7.7667	7.7667	4.2183	4.2183	9.1417	9.1417	2.7819	2.7819	10.3128	10.3128	2.1597	2.1597	12.4302	11.7104	11.7104	1.0937	1.0947	1.0947
H11	1.0980	2.1599	2.1601	2.7894	2.7920	4.2214	4.2237	5.2455	5.2414	6.6386		1.7517	2.5148	3.0648	3.0648	2.5150	3.1049	2.5636	2.5683	3.1088	4.4151	4.7499	4.7499	4.4153	5.4196	5.1289	6.2197	5.1752	5.4656	7.4074	6.8049	7.0283
H12	1.0980	2.1599	2.1601	2.7894	2.7920	4.2214	4.2237	5.2455	5.2414	6.6386	1.7517		3.0648	2.5148	2.5150	3.0648	2.5636	3.1049	3.1088	2.5683	4.7499	4.4151	4.4153	4.7499	5.1289	5.4196	6.2197	5.4656	5.1752	7.4074	7.0283	6.8049
H13	2.1599	1.0980	2.7894	2.1601	4.2214	2.7920	5.2455	4.2237	6.6386	5.2414	2.5148	3.0648		1.7517	3.1049	2.5636	3.0648	2.5150	4.4151	4.7499	2.5683	3.1088	5.4196	5.1289	4.7499	4.4153	7.4074	6.8049	7.0283	6.2197	5.1752	5.4656
H14	2.1599	1.0980	2.7894	2.1601	4.2214	2.7920	5.2455	4.2237	6.6386	5.2414	3.0648	2.5148	1.7517		2.5636	3.1049	2.5150	3.0648	4.7499	4.4151	3.1088	2.5683	5.1289	5.4196	4.4153	4.7499	7.4074	7.0283	6.8049	6.2197	5.4656	5.1752
H15	2.1598	2.7890	1.0980	4.2206	2.1593	5.2464	2.7903	6.6439	4.2183	7.7667	3.0648	2.5150	3.1049	2.5636		1.7515	4.4125	4.7474	3.0649	2.5151	5.4226	5.1320	2.5653	3.1060	6.7670	6.9899	4.8987	4.7816	4.4467	8.7253	7.9359	7.7388
H16	2.1598	2.7890	1.0980	4.2206	2.1593	5.2464	2.7903	6.6439	4.2183	7.7667	2.5150	3.0648	2.5636	3.1049	1.7515		4.7474	4.4125	2.5151	3.0649	5.1320	5.4226	3.1060	2.5653	6.9899	6.7670	4.8987	4.4467	4.7816	8.7253	7.7388	7.9359
H17	2.7890	2.1598	4.2206	1.0980	5.2464	2.1593	6.6439	2.7903	7.7667	4.2183	3.1049	2.5636	3.0648	2.5150	4.4125	4.7474		1.7515	5.4226	5.1320	3.0649	2.5151	6.7670	6.9899	2.5653	3.1060	8.7253	7.9359	7.7388	4.8987	4.7816	4.4467
H18	2.7890	2.1598	4.2206	1.0980	5.2464	2.1593	6.6439	2.7903	7.7667	4.2183	2.5636	3.1049	2.5150	3.0648	4.7474	4.4125	1.7515		5.1320	5.4226	2.5151	3.0649	6.9899	6.7670	3.1060	2.5653	8.7253	7.7388	7.9359	4.8987	4.4467	4.7816
H19	2.7924	4.2236	2.1604	5.2483	1.0982	6.6464	2.1592	7.7754	2.7819	9.1417	2.5683	3.1088	4.4151	4.7499	3.0649	2.5151	5.4226	5.1320		1.7516	6.7717	6.9945	3.0635	2.5136	7.8939	7.6973	3.7874	2.6068	3.1442	9.9487	9.2768	9.4419
H20	2.7924	4.2236	2.1604	5.2483	1.0982	6.6464	2.1592	7.7754	2.7819	9.1417	3.1088	2.5683	4.7499	4.4151	2.5151	3.0649	5.1320	5.4226	1.7516		6.9945	6.7717	2.5136	3.0635	7.6973	7.8939	3.7874	3.1442	2.6068	9.9487	9.4419	9.2768
H21	4.2236	2.7924	5.2483	2.1604	6.6464	1.0982	7.7754	2.1592	9.1417	2.7819	4.4151	4.7499	2.5683	3.1088	5.4226	5.1320	3.0649	2.5151	6.7717	6.9945		1.7516	7.8939	7.6973	3.0635	2.5136	9.9487	9.2768	9.4419	3.7874	2.6068	3.1442
H22	4.2236	2.7924	5.2483	2.1604	6.6464	1.0982	7.7754	2.1592	9.1417	2.7819	4.7499	4.4151	3.1088	2.5683	5.1320	5.4226	2.5151	3.0649	6.9945	6.7717	1.7516		7.6973	7.8939	2.5136	3.0635	9.9487	9.4419	9.2768	3.7874	3.1442	2.6068
H23	4.2224	5.2456	2.7904	6.6434	2.1590	7.7735	1.0971	9.1447	2.1597	10.3128	4.7499	4.4153	5.4196	5.1289	2.5653	3.1060	6.7670	6.9899	3.0635	2.5136	7.8939	7.6973		1.7506	9.2346	9.3990	2.5030	3.0789	2.5282	11.2590	10.4529	10.3041
H24	4.2224	5.2456	2.7904	6.6434	2.1590	7.7735	1.0971	9.1447	2.1597	10.3128	4.4153	4.7499	5.1289	5.4196	3.1060	2.5653	6.9899	6.7670	2.5136	3.0635	7.6973	7.8939	1.7506		9.3990	9.2346	2.5030	2.5282	3.0789	11.2590	10.3041	10.4529
H25	5.2456	4.2224	6.6434	2.7904	7.7735	2.1590	9.1447	1.0971	10.3128	2.1597	5.4196	5.1289	4.7499	4.4153	6.7670	6.9899	2.5653	3.1060	7.8939	7.6973	3.0635	2.5136	9.2346	9.3990		1.7506	11.2590	10.4529	10.3041	2.5030	3.0789	2.5282
H26	5.2456	4.2224	6.6434	2.7904	7.7735	2.1590	9.1447	1.0971	10.3128	2.1597	5.1289	5.4196	4.4153	4.7499	6.9899	6.7670	3.1060	2.5653	7.6973	7.8939	2.5136	3.0635	9.3990	9.2346	1.7506		11.2590	10.3041	10.4529	2.5030	2.5282	3.0789
H27	6.0537	7.3065	4.7438	8.6085	3.5110	9.8717	2.1843	11.1690	1.0937	12.4302	6.2197	6.2197	7.4074	7.4074	4.8987	4.8987	8.7253	8.7253	3.7874	3.7874	9.9487	9.9487	2.5030	2.5030	11.2590	11.2590		1.7649	1.7649	13.3311	12.5390	12.5390
H28	5.2893	6.6844	4.2591	7.8162	2.8296	9.1867	2.1815	10.3625	1.0947	11.7104	5.1752	5.4656	6.8049	7.0283	4.7816	4.4467	7.9359	7.7388	2.6068	3.1442	9.2768	9.4419	3.0789	2.5282	10.4529	10.3041	1.7649		1.7641	12.5390	11.8260	11.9569
H29	5.2893	6.6844	4.2591	7.8162	2.8296	9.1867	2.1815	10.3625	1.0947	11.7104	5.4656	5.1752	7.0283	6.8049	4.4467	4.7816	7.7388	7.9359	3.1442	2.6068	9.4419	9.2768	2.5282	3.0789	10.3041	10.4529	1.7649	1.7641		12.5390	11.9569	11.8260
H30	7.3065	6.0537	8.6085	4.7438	9.8717	3.5110	11.1690	2.1843	12.4302	1.0937	7.4074	7.4074	6.2197	6.2197	8.7253	8.7253	4.8987	4.8987	9.9487	9.9487	3.7874	3.7874	11.2590	11.2590	2.5030	2.5030	13.3311	12.5390	12.5390		1.7649	1.7649
H31	6.6844	5.2893	7.8162	4.2591	9.1867	2.8296	10.3625	2.1815	11.7104	1.0947	6.8049	7.0283	5.1752	5.4656	7.9359	7.7388	4.7816	4.4467	9.2768	9.4419	2.6068	3.1442	10.4529	10.3041	3.0789	2.5282	12.5390	11.8260	11.9569	1.7649		1.7641
H32	6.6844	5.2893	7.8162	4.2591	9.1867	2.8296	10.3625	2.1815	11.7104	1.0947	7.0283	6.8049	5.4656	5.1752	7.7388	7.9359	4.4467	4.7816	9.4419	9.2768	3.1442	2.6068	10.3041	10.4529	2.5282	3.0789	12.5390	11.9569	11.8260	1.7649	1.7641

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.579		C1	C2	H13	109.278
C1	C2	H14	109.278		C1	C3	C5	113.709
C1	C3	H15	109.265		C1	C3	H16	109.265
C2	C1	C3	113.579		C2	C1	H11	109.278
C2	C1	H12	109.278		C2	C4	C6	113.709
C2	C4	H17	109.265		C2	C4	H18	109.265
C3	C1	H11	109.296		C3	C1	H12	109.296
C3	C5	C7	113.675		C3	C5	H19	109.323
C3	C5	H20	109.323		C4	C2	H13	109.296
C4	C2	H14	109.296		C4	C6	C8	113.675
C4	C6	H21	109.323		C4	C6	H22	109.323
C5	C3	H15	109.249		C5	C3	H16	109.249
C5	C7	C9	113.317		C5	C7	H23	109.261
C5	C7	H24	109.261		C6	C4	H17	109.249
C6	C4	H18	109.249		C6	C8	C10	113.317
C6	C8	H25	109.261		C6	C8	H26	109.261
C7	C5	H19	109.215		C7	C5	H20	109.215
C7	C9	H27	111.596		C7	C9	H28	111.315
C7	C9	H29	111.315		C8	C6	H21	109.215
C8	C6	H22	109.215		C8	C10	H30	111.596
C8	C10	H31	111.315		C8	C10	H32	111.315
C9	C7	H23	109.443		C9	C7	H24	109.443
C10	C8	H25	109.443		C10	C8	H26	109.443
H11	C1	H12	105.823		H13	C2	H14	105.823
H15	C3	H16	105.801		H17	C4	H18	105.801
H19	C5	H20	105.790		H21	C6	H22	105.790
H23	C7	H24	105.844		H25	C8	H26	105.844
H27	C9	H28	107.513		H27	C9	H29	107.513
H28	C9	H29	107.372		H30	C10	H31	107.513
H30	C10	H32	107.513		H31	C10	H32	107.372

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.391
2	C	-0.391
3	C	-0.391
4	C	-0.391
5	C	-0.389
6	C	-0.389
7	C	-0.392
8	C	-0.392
9	C	-0.612
10	C	-0.612
11	H	0.196
12	H	0.196
13	H	0.196
14	H	0.196
15	H	0.195
16	H	0.195
17	H	0.195
18	H	0.195
19	H	0.194
20	H	0.194
21	H	0.194
22	H	0.194
23	H	0.197
24	H	0.197
25	H	0.197
26	H	0.197
27	H	0.206
28	H	0.202
29	H	0.202
30	H	0.206
31	H	0.202
32	H	0.202

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 -70.162 0.227 0.000 y 0.227 -72.084 0.000 z 0.000 0.000 -67.971

Traceless   x y z x -0.134 0.227 0.000 y 0.227 -3.018 0.000 z 0.000 0.000 3.152

Polar 3z2-r2 6.304 x2-y2 1.922 xy 0.227 xz 0.000 yz 0.000

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

	x	y	z
x	17.331	-2.898	0.000
y	-2.898	20.439	0.000
z	0.000	0.000	14.743

<r²> (average value of r²) Ų

<r2>	1268.880
(<r2>)1/2	35.621