All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-69.789670
Energy at 298.15K	-69.813126
HF Energy	-69.789670
Nuclear repulsion energy	293.722079

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/CEP-121G*

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	3074	2980	0.00
2	Ag	3006	2914	0.00
3	Ag	2998	2907	0.00
4	Ag	2988	2896	0.00
5	Ag	2985	2894	0.00
6	Ag	2980	2889	0.00
7	Ag	1521	1475	0.00
8	Ag	1511	1465	0.00
9	Ag	1499	1453	0.00
10	Ag	1495	1449	0.00
11	Ag	1492	1446	0.00
12	Ag	1417	1374	0.00
13	Ag	1405	1362	0.00
14	Ag	1398	1355	0.00
15	Ag	1345	1304	0.00
16	Ag	1268	1230	0.00
17	Ag	1142	1107	0.00
18	Ag	1058	1025	0.00
19	Ag	1053	1021	0.00
20	Ag	1023	992	0.00
21	Ag	999	969	0.00
22	Ag	880	853	0.00
23	Ag	491	476	0.00
24	Ag	351	341	0.00
25	Ag	217	210	0.00
26	Ag	131	127	0.00
27	Au	3072	2978	239.97
28	Au	3050	2957	234.98
29	Au	3032	2940	6.72
30	Au	3013	2921	0.03
31	Au	3002	2910	0.07
32	Au	1510	1464	13.90
33	Au	1337	1296	0.00
34	Au	1329	1288	0.96
35	Au	1289	1249	0.30
36	Au	1217	1180	0.01
37	Au	1045	1013	0.05
38	Au	921	892	0.30
39	Au	795	771	0.52
40	Au	729	707	1.12
41	Au	721	699	6.44
42	Au	241	234	0.00
43	Au	148	143	0.00
44	Au	122	119	0.01
45	Au	51	50	0.01
46	Au	29	28	0.01
47	Bg	3072	2978	0.00
48	Bg	3042	2949	0.00
49	Bg	3022	2930	0.00
50	Bg	3006	2914	0.00
51	Bg	3002	2910	0.00
52	Bg	1510	1464	0.00
53	Bg	1338	1297	0.00
54	Bg	1326	1285	0.00
55	Bg	1316	1275	0.00
56	Bg	1254	1215	0.00
57	Bg	1194	1158	0.00
58	Bg	988	957	0.00
59	Bg	854	828	0.00
60	Bg	752	729	0.00
61	Bg	722	700	0.00
62	Bg	241	233	0.00
63	Bg	155	151	0.00
64	Bg	102	99	0.00
65	Bg	74	72	0.00
66	Bu	3074	2980	131.99
67	Bu	3006	2914	125.67
68	Bu	3001	2909	296.47
69	Bu	2993	2902	7.03
70	Bu	2983	2892	4.02
71	Bu	2981	2890	0.52
72	Bu	1524	1477	12.14
73	Bu	1517	1471	1.54
74	Bu	1505	1459	0.85
75	Bu	1495	1449	0.49
76	Bu	1492	1446	0.01
77	Bu	1417	1374	3.31
78	Bu	1406	1363	1.27
79	Bu	1376	1334	1.95
80	Bu	1307	1267	2.48
81	Bu	1228	1191	4.21
82	Bu	1104	1070	3.94
83	Bu	1057	1025	0.26
84	Bu	1033	1001	0.57
85	Bu	974	944	0.00
86	Bu	891	863	3.17
87	Bu	464	450	0.01
88	Bu	390	378	0.19
89	Bu	236	228	0.00
90	Bu	54	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65927.5 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 63910.1 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/CEP-121G*

A	B	C
0.28042	0.00828	0.00816

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.773	0.000
C2	-0.002	-0.773	0.000
C3	-1.414	1.389	0.000
C4	1.414	-1.389	0.000
C5	-1.414	2.934	0.000
C6	1.414	-2.934	0.000
C7	-2.831	3.550	0.000
C8	2.831	-3.550	0.000
C9	-2.822	5.094	0.000
C10	2.822	-5.094	0.000
H11	0.557	1.135	0.881
H12	0.557	1.135	-0.881
H13	-0.557	-1.135	0.881
H14	-0.557	-1.135	-0.881
H15	-1.969	1.026	-0.881
H16	-1.969	1.026	0.881
H17	1.969	-1.026	-0.881
H18	1.969	-1.026	0.881
H19	-0.861	3.299	0.881
H20	-0.861	3.299	-0.881
H21	0.861	-3.299	0.881
H22	0.861	-3.299	-0.881
H23	-3.385	3.187	-0.880
H24	-3.385	3.187	0.880
H25	3.385	-3.187	-0.880
H26	3.385	-3.187	0.880
H27	-3.841	5.502	0.000
H28	-2.305	5.488	0.886
H29	-2.305	5.488	-0.886
H30	3.841	-5.502	0.000
H31	2.305	-5.488	0.886
H32	2.305	-5.488	-0.886

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		1.5451	1.5451	2.5823	2.5846	3.9667	3.9677	5.1660	5.1620	6.5086	1.1020	1.1020	2.1739	2.1739	2.1737	2.1737	2.8070	2.8070	2.8113	2.8113	4.2532	4.2532	4.2522	4.2522	5.2822	5.2822	6.0941	5.3233	5.3233	7.3557	6.7287	6.7287
C2	1.5451		2.5823	1.5451	3.9667	2.5846	5.1660	3.9677	6.5086	5.1620	2.1739	2.1739	1.1020	1.1020	2.8070	2.8070	2.1737	2.1737	4.2532	4.2532	2.8113	2.8113	5.2822	5.2822	4.2522	4.2522	7.3557	6.7287	6.7287	6.0941	5.3233	5.3233
C3	1.5451	2.5823		3.9654	1.5449	5.1669	2.5837	6.5133	3.9626	7.7443	2.1741	2.1741	2.8075	2.8075	1.1021	1.1021	4.2495	4.2495	2.1745	2.1745	5.2852	5.2852	2.8092	2.8092	6.6902	6.6902	4.7751	4.2863	4.2863	8.6667	7.8682	7.8682
C4	2.5823	1.5451	3.9654		5.1669	1.5449	6.5133	2.5837	7.7443	3.9626	2.8075	2.8075	2.1741	2.1741	4.2495	4.2495	1.1021	1.1021	5.2852	5.2852	2.1745	2.1745	6.6902	6.6902	2.8092	2.8092	8.6667	7.8682	7.8682	4.7751	4.2863	4.2863
C5	2.5846	3.9667	1.5449	5.1669		6.5148	1.5449	7.7506	2.5774	9.0770	2.8107	2.8107	4.2507	4.2507	2.1732	2.1732	5.2829	5.2829	1.1022	1.1022	6.6937	6.6937	2.1732	2.1732	7.8286	7.8286	3.5329	2.8455	2.8455	9.9393	9.2490	9.2490
C6	3.9667	2.5846	5.1669	1.5449	6.5148		7.7506	1.5449	9.0770	2.5774	4.2507	4.2507	2.8107	2.8107	5.2829	5.2829	2.1732	2.1732	6.6937	6.6937	1.1022	1.1022	7.8286	7.8286	2.1732	2.1732	9.9393	9.2490	9.2490	3.5329	2.8455	2.8455
C7	3.9677	5.1660	2.5837	6.5133	1.5449	7.7506		9.0815	1.5439	10.3280	4.2531	4.2531	5.2815	5.2815	2.8084	2.8084	6.6903	6.6903	2.1728	2.1728	7.8304	7.8304	1.1012	1.1012	9.2094	9.2094	2.1977	2.1950	2.1950	11.2453	10.4326	10.4326
C8	5.1660	3.9677	6.5133	2.5837	7.7506	1.5449	9.0815		10.3280	1.5439	5.2815	5.2815	4.2531	4.2531	6.6903	6.6903	2.8084	2.8084	7.8304	7.8304	2.1728	2.1728	9.2094	9.2094	1.1012	1.1012	11.2453	10.4326	10.4326	2.1977	2.1950	2.1950
C9	5.1620	6.5086	3.9626	7.7443	2.5774	9.0770	1.5439	10.3280		11.6460	5.2785	5.2785	6.6857	6.6857	4.2480	4.2480	7.8217	7.8217	2.8001	2.8001	9.2072	9.2072	2.1739	2.1739	10.3864	10.3864	1.0983	1.0990	1.0990	12.5163	11.7909	11.7909
C10	6.5086	5.1620	7.7443	3.9626	9.0770	2.5774	10.3280	1.5439	11.6460		6.6857	6.6857	5.2785	5.2785	7.8217	7.8217	4.2480	4.2480	9.2072	9.2072	2.8001	2.8001	10.3864	10.3864	2.1739	2.1739	12.5163	11.7909	11.7909	1.0983	1.0990	1.0990
H11	1.1020	2.1739	2.1741	2.8075	2.8107	4.2507	4.2531	5.2815	5.2785	6.6857		1.7612	2.5282	3.0811	3.0811	2.5282	3.1250	2.5815	2.5873	3.1298	4.4442	4.7804	4.7806	4.4445	5.4572	5.1654	6.2602	5.2091	5.5006	7.4570	6.8491	7.0733
H12	1.1020	2.1739	2.1741	2.8075	2.8107	4.2507	4.2531	5.2815	5.2785	6.6857	1.7612		3.0811	2.5282	2.5282	3.0811	2.5815	3.1250	3.1298	2.5873	4.7804	4.4442	4.4445	4.7806	5.1654	5.4572	6.2602	5.5006	5.2091	7.4570	7.0733	6.8491
H13	2.1739	1.1020	2.8075	2.1741	4.2507	2.8107	5.2815	4.2531	6.6857	5.2785	2.5282	3.0811		1.7612	3.1250	2.5815	3.0811	2.5282	4.4442	4.7804	2.5873	3.1298	5.4572	5.1654	4.7806	4.4445	7.4570	6.8491	7.0733	6.2602	5.2091	5.5006
H14	2.1739	1.1020	2.8075	2.1741	4.2507	2.8107	5.2815	4.2531	6.6857	5.2785	3.0811	2.5282	1.7612		2.5815	3.1250	2.5282	3.0811	4.7804	4.4442	3.1298	2.5873	5.1654	5.4572	4.4445	4.7806	7.4570	7.0733	6.8491	6.2602	5.5006	5.2091
H15	2.1737	2.8070	1.1021	4.2495	2.1732	5.2829	2.8084	6.6903	4.2480	7.8217	3.0811	2.5282	3.1250	2.5815		1.7610	4.4407	4.7772	3.0812	2.5283	5.4606	5.1688	2.5839	3.1267	6.8135	7.0373	4.9306	4.8101	4.4738	8.7835	7.9884	7.7906
H16	2.1737	2.8070	1.1021	4.2495	2.1732	5.2829	2.8084	6.6903	4.2480	7.8217	2.5282	3.0811	2.5815	3.1250	1.7610		4.7772	4.4407	2.5283	3.0812	5.1688	5.4606	3.1267	2.5839	7.0373	6.8135	4.9306	4.4738	4.8101	8.7835	7.7906	7.9884
H17	2.8070	2.1737	4.2495	1.1021	5.2829	2.1732	6.6903	2.8084	7.8217	4.2480	3.1250	2.5815	3.0811	2.5282	4.4407	4.7772		1.7610	5.4606	5.1688	3.0812	2.5283	6.8135	7.0373	2.5839	3.1267	8.7835	7.9884	7.7906	4.9306	4.8101	4.4738
H18	2.8070	2.1737	4.2495	1.1021	5.2829	2.1732	6.6903	2.8084	7.8217	4.2480	2.5815	3.1250	2.5282	3.0811	4.7772	4.4407	1.7610		5.1688	5.4606	2.5283	3.0812	7.0373	6.8135	3.1267	2.5839	8.7835	7.7906	7.9884	4.9306	4.4738	4.8101
H19	2.8113	4.2532	2.1745	5.2852	1.1022	6.6937	2.1728	7.8304	2.8001	9.2072	2.5873	3.1298	4.4442	4.7804	3.0812	2.5283	5.4606	5.1688		1.7612	6.8189	7.0427	3.0797	2.5267	7.9501	7.7527	3.8092	2.6218	3.1616	10.0170	9.3393	9.5050
H20	2.8113	4.2532	2.1745	5.2852	1.1022	6.6937	2.1728	7.8304	2.8001	9.2072	3.1298	2.5873	4.7804	4.4442	2.5283	3.0812	5.1688	5.4606	1.7612		7.0427	6.8189	2.5267	3.0797	7.7527	7.9501	3.8092	3.1616	2.6218	10.0170	9.5050	9.3393
H21	4.2532	2.8113	5.2852	2.1745	6.6937	1.1022	7.8304	2.1728	9.2072	2.8001	4.4442	4.7804	2.5873	3.1298	5.4606	5.1688	3.0812	2.5283	6.8189	7.0427		1.7612	7.9501	7.7527	3.0797	2.5267	10.0170	9.3393	9.5050	3.8092	2.6218	3.1616
H22	4.2532	2.8113	5.2852	2.1745	6.6937	1.1022	7.8304	2.1728	9.2072	2.8001	4.7804	4.4442	3.1298	2.5873	5.1688	5.4606	2.5283	3.0812	7.0427	6.8189	1.7612		7.7527	7.9501	2.5267	3.0797	10.0170	9.5050	9.3393	3.8092	3.1616	2.6218
H23	4.2522	5.2822	2.8092	6.6902	2.1732	7.8286	1.1012	9.2094	2.1739	10.3864	4.7806	4.4445	5.4572	5.1654	2.5839	3.1267	6.8135	7.0373	3.0797	2.5267	7.9501	7.7527		1.7602	9.2994	9.4646	2.5177	3.0949	2.5413	11.3358	10.5238	10.3745
H24	4.2522	5.2822	2.8092	6.6902	2.1732	7.8286	1.1012	9.2094	2.1739	10.3864	4.4445	4.7806	5.1654	5.4572	3.1267	2.5839	7.0373	6.8135	2.5267	3.0797	7.7527	7.9501	1.7602		9.4646	9.2994	2.5177	2.5413	3.0949	11.3358	10.3745	10.5238
H25	5.2822	4.2522	6.6902	2.8092	7.8286	2.1732	9.2094	1.1012	10.3864	2.1739	5.4572	5.1654	4.7806	4.4445	6.8135	7.0373	2.5839	3.1267	7.9501	7.7527	3.0797	2.5267	9.2994	9.4646		1.7602	11.3358	10.5238	10.3745	2.5177	3.0949	2.5413
H26	5.2822	4.2522	6.6902	2.8092	7.8286	2.1732	9.2094	1.1012	10.3864	2.1739	5.1654	5.4572	4.4445	4.7806	7.0373	6.8135	3.1267	2.5839	7.7527	7.9501	2.5267	3.0797	9.4646	9.2994	1.7602		11.3358	10.3745	10.5238	2.5177	2.5413	3.0949
H27	6.0941	7.3557	4.7751	8.6667	3.5329	9.9393	2.1977	11.2453	1.0983	12.5163	6.2602	6.2602	7.4570	7.4570	4.9306	4.9306	8.7835	8.7835	3.8092	3.8092	10.0170	10.0170	2.5177	2.5177	11.3358	11.3358		1.7739	1.7739	13.4202	12.6223	12.6223
H28	5.3233	6.7287	4.2863	7.8682	2.8455	9.2490	2.1950	10.4326	1.0990	11.7909	5.2091	5.5006	6.8491	7.0733	4.8101	4.4738	7.9884	7.7906	2.6218	3.1616	9.3393	9.5050	3.0949	2.5413	10.5238	10.3745	1.7739		1.7727	12.6223	11.9036	12.0349
H29	5.3233	6.7287	4.2863	7.8682	2.8455	9.2490	2.1950	10.4326	1.0990	11.7909	5.5006	5.2091	7.0733	6.8491	4.4738	4.8101	7.7906	7.9884	3.1616	2.6218	9.5050	9.3393	2.5413	3.0949	10.3745	10.5238	1.7739	1.7727		12.6223	12.0349	11.9036
H30	7.3557	6.0941	8.6667	4.7751	9.9393	3.5329	11.2453	2.1977	12.5163	1.0983	7.4570	7.4570	6.2602	6.2602	8.7835	8.7835	4.9306	4.9306	10.0170	10.0170	3.8092	3.8092	11.3358	11.3358	2.5177	2.5177	13.4202	12.6223	12.6223		1.7739	1.7739
H31	6.7287	5.3233	7.8682	4.2863	9.2490	2.8455	10.4326	2.1950	11.7909	1.0990	6.8491	7.0733	5.2091	5.5006	7.9884	7.7906	4.8101	4.4738	9.3393	9.5050	2.6218	3.1616	10.5238	10.3745	3.0949	2.5413	12.6223	11.9036	12.0349	1.7739		1.7727
H32	6.7287	5.3233	7.8682	4.2863	9.2490	2.8455	10.4326	2.1950	11.7909	1.0990	7.0733	6.8491	5.5006	5.2091	7.7906	7.9884	4.4738	4.8101	9.5050	9.3393	3.1616	2.6218	10.3745	10.5238	2.5413	3.0949	12.6223	12.0349	11.9036	1.7739	1.7727

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.367		C1	C2	H13	109.278
C1	C2	H14	109.278		C1	C3	C5	113.529
C1	C3	H15	109.255		C1	C3	H16	109.255
C2	C1	C3	113.367		C2	C1	H11	109.278
C2	C1	H12	109.278		C2	C4	C6	113.529
C2	C4	H17	109.255		C2	C4	H18	109.255
C3	C1	H11	109.287		C3	C1	H12	109.287
C3	C5	C7	113.480		C3	C5	H19	109.322
C3	C5	H20	109.322		C4	C2	H13	109.287
C4	C2	H14	109.287		C4	C6	C8	113.480
C4	C6	H21	109.322		C4	C6	H22	109.322
C5	C3	H15	109.234		C5	C3	H16	109.234
C5	C7	C9	113.112		C5	C7	H23	109.278
C5	C7	H24	109.278		C6	C4	H17	109.234
C6	C4	H18	109.234		C6	C8	C10	113.112
C6	C8	H25	109.278		C6	C8	H26	109.278
C7	C5	H19	109.194		C7	C5	H20	109.194
C7	C9	H27	111.450		C7	C9	H28	111.182
C7	C9	H29	111.182		C8	C6	H21	109.194
C8	C6	H22	109.194		C8	C10	H30	111.450
C8	C10	H31	111.182		C8	C10	H32	111.182
C9	C7	H23	109.407		C9	C7	H24	109.407
C10	C8	H25	109.407		C10	C8	H26	109.407
H11	C1	H12	106.088		H13	C2	H14	106.088
H15	C3	H16	106.065		H17	C4	H18	106.065
H19	C5	H20	106.061		H21	C6	H22	106.061
H23	C7	H24	106.119		H25	C8	H26	106.119
H27	C9	H28	107.668		H27	C9	H29	107.668
H28	C9	H29	107.503		H30	C10	H31	107.668
H30	C10	H32	107.668		H31	C10	H32	107.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.279
2	C	-0.279
3	C	-0.271
4	C	-0.271
5	C	-0.289
6	C	-0.289
7	C	-0.224
8	C	-0.224
9	C	-0.519
10	C	-0.519
11	H	0.138
12	H	0.138
13	H	0.138
14	H	0.138
15	H	0.138
16	H	0.138
17	H	0.138
18	H	0.138
19	H	0.137
20	H	0.137
21	H	0.137
22	H	0.137
23	H	0.142
24	H	0.142
25	H	0.142
26	H	0.142
27	H	0.167
28	H	0.153
29	H	0.153
30	H	0.167
31	H	0.153
32	H	0.153

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 -69.875 0.321 0.000 y 0.321 -71.933 0.000 z 0.000 0.000 -67.517

Traceless   x y z x -0.150 0.321 0.000 y 0.321 -3.237 0.000 z 0.000 0.000 3.387

Polar 3z2-r2 6.774 x2-y2 2.058 xy 0.321 xz 0.000 yz 0.000

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

	x	y	z
x	18.090	-3.050	0.000
y	-3.050	21.335	0.000
z	0.000	0.000	15.514

<r²> (average value of r²) Ų

<r2>	1007.274
(<r2>)1/2	31.738