All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-394.422642
Energy at 298.15K	-394.446315
HF Energy	-394.422642
Nuclear repulsion energy	516.453368

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 B3LYPultrafine/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	3086	2982	0.00
2	Ag	3023	2921	0.00
3	Ag	3013	2911	0.00
4	Ag	3002	2901	0.00
5	Ag	2999	2898	0.00
6	Ag	2995	2894	0.00
7	Ag	1528	1477	0.00
8	Ag	1518	1467	0.00
9	Ag	1506	1455	0.00
10	Ag	1500	1450	0.00
11	Ag	1497	1446	0.00
12	Ag	1428	1379	0.00
13	Ag	1412	1364	0.00
14	Ag	1409	1361	0.00
15	Ag	1364	1318	0.00
16	Ag	1288	1245	0.00
17	Ag	1156	1117	0.00
18	Ag	1068	1032	0.00
19	Ag	1067	1031	0.00
20	Ag	1038	1003	0.00
21	Ag	1015	980	0.00
22	Ag	895	865	0.00
23	Ag	504	487	0.00
24	Ag	362	350	0.00
25	Ag	222	214	0.00
26	Ag	133	129	0.00
27	Au	3083	2979	189.76
28	Au	3059	2956	215.98
29	Au	3042	2939	6.58
30	Au	3022	2920	0.00
31	Au	3011	2910	0.08
32	Au	1519	1467	17.01
33	Au	1355	1309	0.06
34	Au	1347	1301	0.90
35	Au	1307	1263	0.14
36	Au	1232	1191	0.01
37	Au	1061	1025	0.11
38	Au	938	906	0.49
39	Au	809	781	0.77
40	Au	740	715	1.68
41	Au	731	707	6.64
42	Au	247	238	0.00
43	Au	152	147	0.00
44	Au	130	126	0.00
45	Au	52	50	0.01
46	Au	32	31	0.00
47	Bg	3082	2979	0.00
48	Bg	3051	2948	0.00
49	Bg	3032	2930	0.00
50	Bg	3015	2913	0.00
51	Bg	3010	2909	0.00
52	Bg	1519	1467	0.00
53	Bg	1357	1311	0.00
54	Bg	1340	1295	0.00
55	Bg	1335	1290	0.00
56	Bg	1270	1227	0.00
57	Bg	1210	1169	0.00
58	Bg	1004	970	0.00
59	Bg	870	840	0.00
60	Bg	764	738	0.00
61	Bg	732	707	0.00
62	Bg	246	237	0.00
63	Bg	164	159	0.00
64	Bg	104	100	0.00
65	Bg	80	77	0.00
66	Bu	3086	2982	110.12
67	Bu	3023	2921	114.52
68	Bu	3016	2914	258.64
69	Bu	3008	2907	1.97
70	Bu	2997	2896	3.26
71	Bu	2995	2894	0.03
72	Bu	1531	1479	18.59
73	Bu	1524	1472	1.91
74	Bu	1511	1461	1.14
75	Bu	1501	1450	0.33
76	Bu	1497	1446	0.00
77	Bu	1428	1380	5.55
78	Bu	1414	1366	1.70
79	Bu	1393	1346	1.16
80	Bu	1328	1283	0.94
81	Bu	1247	1205	0.53
82	Bu	1119	1081	6.79
83	Bu	1069	1033	0.25
84	Bu	1049	1013	0.49
85	Bu	988	954	0.01
86	Bu	906	876	3.43
87	Bu	477	461	0.02
88	Bu	400	386	0.13
89	Bu	242	234	0.01
90	Bu	50	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66433.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 64194.4 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 B3LYPultrafine/6-311G*

A	B	C
0.28437	0.00839	0.00828

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.766	0.000
C2	0.000	-0.766	0.000
C3	-1.404	1.381	0.000
C4	1.404	-1.381	0.000
C5	-1.404	2.913	0.000
C6	1.404	-2.913	0.000
C7	-2.807	3.529	0.000
C8	2.807	-3.529	0.000
C9	-2.797	5.060	0.000
C10	2.797	-5.060	0.000
H11	0.554	1.129	0.876
H12	0.554	1.129	-0.876
H13	-0.554	-1.129	0.876
H14	-0.554	-1.129	-0.876
H15	-1.958	1.019	-0.876
H16	-1.958	1.019	0.876
H17	1.958	-1.019	-0.876
H18	1.958	-1.019	0.876
H19	-0.850	3.277	0.876
H20	-0.850	3.277	-0.876
H21	0.850	-3.277	0.876
H22	0.850	-3.277	-0.876
H23	-3.361	3.168	-0.875
H24	-3.361	3.168	0.875
H25	3.361	-3.168	-0.875
H26	3.361	-3.168	0.875
H27	-3.811	5.469	0.000
H28	-2.283	5.455	0.882
H29	-2.283	5.455	-0.882
H30	3.811	-5.469	0.000
H31	2.283	-5.455	0.882
H32	2.283	-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		1.5323	1.5324	2.5654	2.5652	3.9381	3.9387	5.1314	5.1242	6.4626	1.0980	1.0980	2.1597	2.1597	2.1598	2.1598	2.7906	2.7906	2.7913	2.7913	4.2229	4.2229	4.2225	4.2225	5.2478	5.2478	6.0530	5.2889	5.2889	7.3075	6.6851	6.6851
C2	1.5323		2.5654	1.5324	3.9381	2.5652	5.1314	3.9387	6.4626	5.1242	2.1597	2.1597	1.0980	1.0980	2.7906	2.7906	2.1598	2.1598	4.2229	4.2229	2.7913	2.7913	5.2478	5.2478	4.2225	4.2225	7.3075	6.6851	6.6851	6.0530	5.2889	5.2889
C3	1.5324	2.5654		3.9384	1.5322	5.1306	2.5660	6.4685	3.9338	7.6896	2.1597	2.1597	2.7905	2.7905	1.0980	1.0980	4.2223	4.2223	2.1604	2.1604	5.2477	5.2477	2.7910	2.7910	6.6454	6.6454	4.7440	4.2599	4.2599	8.6090	7.8165	7.8165
C4	2.5654	1.5324	3.9384		5.1306	1.5322	6.4685	2.5660	7.6896	3.9338	2.7905	2.7905	2.1597	2.1597	4.2223	4.2223	1.0980	1.0980	5.2477	5.2477	2.1604	2.1604	6.6454	6.6454	2.7910	2.7910	8.6090	7.8165	7.8165	4.7440	4.2599	4.2599
C5	2.5652	3.9381	1.5322	5.1306		6.4676	1.5324	7.6965	2.5590	9.0119	2.7902	2.7902	4.2220	4.2220	2.1595	2.1595	5.2469	5.2469	1.0982	1.0982	6.6453	6.6453	2.1590	2.1590	7.7749	7.7749	3.5109	2.8303	2.8303	9.8718	9.1866	9.1866
C6	3.9381	2.5652	5.1306	1.5322	6.4676		7.6965	1.5324	9.0119	2.5590	4.2220	4.2220	2.7902	2.7902	5.2469	5.2469	2.1595	2.1595	6.6453	6.6453	1.0982	1.0982	7.7749	7.7749	2.1590	2.1590	9.8718	9.1866	9.1866	3.5109	2.8303	2.8303
C7	3.9387	5.1314	2.5660	6.4685	1.5324	7.6965		9.0189	1.5305	10.2556	4.2222	4.2222	5.2477	5.2477	2.7912	2.7912	6.6451	6.6451	2.1589	2.1589	7.7756	7.7756	1.0972	1.0972	9.1467	9.1467	2.1839	2.1817	2.1817	11.1698	10.3634	10.3634
C8	5.1314	3.9387	6.4685	2.5660	7.6965	1.5324	9.0189		10.2556	1.5305	5.2477	5.2477	4.2222	4.2222	6.6451	6.6451	2.7912	2.7912	7.7756	7.7756	2.1589	2.1589	9.1467	9.1467	1.0972	1.0972	11.1698	10.3634	10.3634	2.1839	2.1817	2.1817
C9	5.1242	6.4626	3.9338	7.6896	2.5590	9.0119	1.5305	10.2556		11.5627	5.2393	5.2393	6.6403	6.6403	4.2191	4.2191	7.7670	7.7670	2.7817	2.7817	9.1412	9.1412	2.1595	2.1595	10.3141	10.3141	1.0937	1.0947	1.0947	12.4305	11.7107	11.7107
C10	6.4626	5.1242	7.6896	3.9338	9.0119	2.5590	10.2556	1.5305	11.5627		6.6403	6.6403	5.2393	5.2393	7.7670	7.7670	4.2191	4.2191	9.1412	9.1412	2.7817	2.7817	10.3141	10.3141	2.1595	2.1595	12.4305	11.7107	11.7107	1.0937	1.0947	1.0947
H11	1.0980	2.1597	2.1597	2.7905	2.7902	4.2220	4.2222	5.2477	5.2393	6.6403		1.7515	2.5147	3.0646	3.0646	2.5148	3.1065	2.5656	2.5661	3.1069	4.4151	4.7499	4.7490	4.4144	5.4226	5.1321	6.2177	5.1735	5.4640	7.4094	6.8066	7.0300
H12	1.0980	2.1597	2.1597	2.7905	2.7902	4.2220	4.2222	5.2477	5.2393	6.6403	1.7515		3.0646	2.5147	2.5148	3.0646	2.5656	3.1065	3.1069	2.5661	4.7499	4.4151	4.4144	4.7490	5.1321	5.4226	6.2177	5.4640	5.1735	7.4094	7.0300	6.8066
H13	2.1597	1.0980	2.7905	2.1597	4.2220	2.7902	5.2477	4.2222	6.6403	5.2393	2.5147	3.0646		1.7515	3.1065	2.5656	3.0646	2.5148	4.4151	4.7499	2.5661	3.1069	5.4226	5.1321	4.7490	4.4144	7.4094	6.8066	7.0300	6.2177	5.1735	5.4640
H14	2.1597	1.0980	2.7905	2.1597	4.2220	2.7902	5.2477	4.2222	6.6403	5.2393	3.0646	2.5147	1.7515		2.5656	3.1065	2.5148	3.0646	4.7499	4.4151	3.1069	2.5661	5.1321	5.4226	4.4144	4.7490	7.4094	7.0300	6.8066	6.2177	5.4640	5.1735
H15	2.1598	2.7906	1.0980	4.2223	2.1595	5.2469	2.7912	6.6451	4.2191	7.7670	3.0646	2.5148	3.1065	2.5656		1.7516	4.4146	4.7494	3.0651	2.5153	5.4224	5.1317	2.5665	3.1070	6.7691	6.9919	4.8993	4.7828	4.4480	8.7258	7.9362	7.7391
H16	2.1598	2.7906	1.0980	4.2223	2.1595	5.2469	2.7912	6.6451	4.2191	7.7670	2.5148	3.0646	2.5656	3.1065	1.7516		4.7494	4.4146	2.5153	3.0651	5.1317	5.4224	3.1070	2.5665	6.9919	6.7691	4.8993	4.4480	4.7828	8.7258	7.7391	7.9362
H17	2.7906	2.1598	4.2223	1.0980	5.2469	2.1595	6.6451	2.7912	7.7670	4.2191	3.1065	2.5656	3.0646	2.5148	4.4146	4.7494		1.7516	5.4224	5.1317	3.0651	2.5153	6.7691	6.9919	2.5665	3.1070	8.7258	7.9362	7.7391	4.8993	4.7828	4.4480
H18	2.7906	2.1598	4.2223	1.0980	5.2469	2.1595	6.6451	2.7912	7.7670	4.2191	2.5656	3.1065	2.5148	3.0646	4.7494	4.4146	1.7516		5.1317	5.4224	2.5153	3.0651	6.9919	6.7691	3.1070	2.5665	8.7258	7.7391	7.9362	4.8993	4.4480	4.7828
H19	2.7913	4.2229	2.1604	5.2477	1.0982	6.6453	2.1589	7.7756	2.7817	9.1412	2.5661	3.1069	4.4151	4.7499	3.0651	2.5153	5.4224	5.1317		1.7516	6.7700	6.9929	3.0633	2.5134	7.8948	7.6982	3.7871	2.6074	3.1446	9.9485	9.2764	9.4415
H20	2.7913	4.2229	2.1604	5.2477	1.0982	6.6453	2.1589	7.7756	2.7817	9.1412	3.1069	2.5661	4.7499	4.4151	2.5153	3.0651	5.1317	5.4224	1.7516		6.9929	6.7700	2.5134	3.0633	7.6982	7.8948	3.7871	3.1446	2.6074	9.9485	9.4415	9.2764
H21	4.2229	2.7913	5.2477	2.1604	6.6453	1.0982	7.7756	2.1589	9.1412	2.7817	4.4151	4.7499	2.5661	3.1069	5.4224	5.1317	3.0651	2.5153	6.7700	6.9929		1.7516	7.8948	7.6982	3.0633	2.5134	9.9485	9.2764	9.4415	3.7871	2.6074	3.1446
H22	4.2229	2.7913	5.2477	2.1604	6.6453	1.0982	7.7756	2.1589	9.1412	2.7817	4.7499	4.4151	3.1069	2.5661	5.1317	5.4224	2.5153	3.0651	6.9929	6.7700	1.7516		7.6982	7.8948	2.5134	3.0633	9.9485	9.4415	9.2764	3.7871	3.1446	2.6074
H23	4.2225	5.2478	2.7910	6.6454	2.1590	7.7749	1.0972	9.1467	2.1595	10.3141	4.7490	4.4144	5.4226	5.1321	2.5665	3.1070	6.7691	6.9919	3.0633	2.5134	7.8948	7.6982		1.7506	9.2372	9.4016	2.5024	3.0790	2.5282	11.2604	10.4543	10.3055
H24	4.2225	5.2478	2.7910	6.6454	2.1590	7.7749	1.0972	9.1467	2.1595	10.3141	4.4144	4.7490	5.1321	5.4226	3.1070	2.5665	6.9919	6.7691	2.5134	3.0633	7.6982	7.8948	1.7506		9.4016	9.2372	2.5024	2.5282	3.0790	11.2604	10.3055	10.4543
H25	5.2478	4.2225	6.6454	2.7910	7.7749	2.1590	9.1467	1.0972	10.3141	2.1595	5.4226	5.1321	4.7490	4.4144	6.7691	6.9919	2.5665	3.1070	7.8948	7.6982	3.0633	2.5134	9.2372	9.4016		1.7506	11.2604	10.4543	10.3055	2.5024	3.0790	2.5282
H26	5.2478	4.2225	6.6454	2.7910	7.7749	2.1590	9.1467	1.0972	10.3141	2.1595	5.1321	5.4226	4.4144	4.7490	6.9919	6.7691	3.1070	2.5665	7.6982	7.8948	2.5134	3.0633	9.4016	9.2372	1.7506		11.2604	10.3055	10.4543	2.5024	2.5282	3.0790
H27	6.0530	7.3075	4.7440	8.6090	3.5109	9.8718	2.1839	11.1698	1.0937	12.4305	6.2177	6.2177	7.4094	7.4094	4.8993	4.8993	8.7258	8.7258	3.7871	3.7871	9.9485	9.9485	2.5024	2.5024	11.2604	11.2604		1.7648	1.7648	13.3315	12.5395	12.5395
H28	5.2889	6.6851	4.2599	7.8165	2.8303	9.1866	2.1817	10.3634	1.0947	11.7107	5.1735	5.4640	6.8066	7.0300	4.7828	4.4480	7.9362	7.7391	2.6074	3.1446	9.2764	9.4415	3.0790	2.5282	10.4543	10.3055	1.7648		1.7642	12.5395	11.8265	11.9574
H29	5.2889	6.6851	4.2599	7.8165	2.8303	9.1866	2.1817	10.3634	1.0947	11.7107	5.4640	5.1735	7.0300	6.8066	4.4480	4.7828	7.7391	7.9362	3.1446	2.6074	9.4415	9.2764	2.5282	3.0790	10.3055	10.4543	1.7648	1.7642		12.5395	11.9574	11.8265
H30	7.3075	6.0530	8.6090	4.7440	9.8718	3.5109	11.1698	2.1839	12.4305	1.0937	7.4094	7.4094	6.2177	6.2177	8.7258	8.7258	4.8993	4.8993	9.9485	9.9485	3.7871	3.7871	11.2604	11.2604	2.5024	2.5024	13.3315	12.5395	12.5395		1.7648	1.7648
H31	6.6851	5.2889	7.8165	4.2599	9.1866	2.8303	10.3634	2.1817	11.7107	1.0947	6.8066	7.0300	5.1735	5.4640	7.9362	7.7391	4.7828	4.4480	9.2764	9.4415	2.6074	3.1446	10.4543	10.3055	3.0790	2.5282	12.5395	11.8265	11.9574	1.7648		1.7642
H32	6.6851	5.2889	7.8165	4.2599	9.1866	2.8303	10.3634	2.1817	11.7107	1.0947	7.0300	6.8066	5.4640	5.1735	7.7391	7.9362	4.4480	4.7828	9.4415	9.2764	3.1446	2.6074	10.3055	10.4543	2.5282	3.0790	12.5395	11.9574	11.8265	1.7648	1.7642

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.664		C1	C2	H13	109.271
C1	C2	H14	109.271		C1	C3	C5	113.657
C1	C3	H15	109.275		C1	C3	H16	109.275
C2	C1	C3	113.664		C2	C1	H11	109.271
C2	C1	H12	109.271		C2	C4	C6	113.657
C2	C4	H17	109.275		C2	C4	H18	109.275
C3	C1	H11	109.267		C3	C1	H12	109.267
C3	C5	C7	113.712		C3	C5	H19	109.323
C3	C5	H20	109.323		C4	C2	H13	109.267
C4	C2	H14	109.267		C4	C6	C8	113.712
C4	C6	H21	109.323		C4	C6	H22	109.323
C5	C3	H15	109.265		C5	C3	H16	109.265
C5	C7	C9	113.334		C5	C7	H23	109.261
C5	C7	H24	109.261		C6	C4	H17	109.265
C6	C4	H18	109.265		C6	C8	C10	113.334
C6	C8	H25	109.261		C6	C8	H26	109.261
C7	C5	H19	109.198		C7	C5	H20	109.198
C7	C9	H27	111.574		C7	C9	H28	111.340
C7	C9	H29	111.340		C8	C6	H21	109.198
C8	C6	H22	109.198		C8	C10	H30	111.574
C8	C10	H31	111.340		C8	C10	H32	111.340
C9	C7	H23	109.434		C9	C7	H24	109.434
C10	C8	H25	109.434		C10	C8	H26	109.434
H11	C1	H12	105.802		H13	C2	H14	105.802
H15	C3	H16	105.806		H17	C4	H18	105.806
H19	C5	H20	105.783		H21	C6	H22	105.783
H23	C7	H24	105.844		H25	C8	H26	105.844
H27	C9	H28	107.495		H27	C9	H29	107.495
H28	C9	H29	107.377		H30	C10	H31	107.495
H30	C10	H32	107.495		H31	C10	H32	107.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-0.611
10	C	-0.611
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 0.221 0.000 y 0.221 -72.071 0.000 z 0.000 0.000 -67.972

Traceless   x y z x -0.140 0.221 0.000 y 0.221 -3.004 0.000 z 0.000 0.000 3.145

Polar 3z2-r2 6.289 x2-y2 1.909 xy 0.221 xz 0.000 yz 0.000

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

	x	y	z
x	17.332	-2.896	0.000
y	-2.896	20.433	0.000
z	0.000	0.000	14.744

<r²> (average value of r²) Ų

<r2>	1269.025
(<r2>)1/2	35.623