All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-394.489354
Energy at 298.15K	-394.513047
HF Energy	-394.489354
Nuclear repulsion energy	517.580903

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/aug-cc-pVTZ

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	3082	2982	0.00
2	Ag	3019	2921	0.00
3	Ag	3008	2910	0.00
4	Ag	2997	2900	0.00
5	Ag	2993	2896	0.00
6	Ag	2990	2893	0.00
7	Ag	1514	1464	0.00
8	Ag	1502	1454	0.00
9	Ag	1491	1443	0.00
10	Ag	1487	1438	0.00
11	Ag	1484	1435	0.00
12	Ag	1413	1367	0.00
13	Ag	1400	1355	0.00
14	Ag	1397	1351	0.00
15	Ag	1357	1313	0.00
16	Ag	1285	1244	0.00
17	Ag	1153	1115	0.00
18	Ag	1070	1035	0.00
19	Ag	1064	1030	0.00
20	Ag	1033	1000	0.00
21	Ag	1009	976	0.00
22	Ag	890	861	0.00
23	Ag	502	486	0.00
24	Ag	359	347	0.00
25	Ag	221	214	0.00
26	Ag	134	130	0.00
27	Au	3077	2977	136.86
28	Au	3052	2953	183.68
29	Au	3036	2938	5.74
30	Au	3018	2920	0.04
31	Au	3006	2908	0.07
32	Au	1500	1451	13.67
33	Au	1342	1298	0.00
34	Au	1335	1291	0.80
35	Au	1297	1255	0.15
36	Au	1229	1189	0.00
37	Au	1057	1022	0.07
38	Au	931	901	0.38
39	Au	805	779	0.63
40	Au	738	714	1.21
41	Au	728	705	6.46
42	Au	244	236	0.00
43	Au	153	148	0.00
44	Au	126	122	0.00
45	Au	54	52	0.01
46	Au	30	29	0.01
47	Bg	3077	2977	0.00
48	Bg	3045	2946	0.00
49	Bg	3027	2929	0.00
50	Bg	3010	2912	0.00
51	Bg	3005	2907	0.00
52	Bg	1500	1451	0.00
53	Bg	1342	1299	0.00
54	Bg	1332	1289	0.00
55	Bg	1322	1279	0.00
56	Bg	1264	1223	0.00
57	Bg	1207	1168	0.00
58	Bg	999	966	0.00
59	Bg	865	837	0.00
60	Bg	762	737	0.00
61	Bg	730	706	0.00
62	Bg	243	235	0.00
63	Bg	160	155	0.00
64	Bg	106	103	0.00
65	Bg	76	74	0.00
66	Bu	3082	2982	86.40
67	Bu	3019	2921	98.43
68	Bu	3010	2912	227.30
69	Bu	3004	2906	4.04
70	Bu	2992	2895	3.51
71	Bu	2990	2893	0.15
72	Bu	1517	1468	14.21
73	Bu	1508	1459	2.25
74	Bu	1496	1448	1.29
75	Bu	1487	1439	0.47
76	Bu	1484	1435	0.00
77	Bu	1414	1368	2.76
78	Bu	1401	1356	1.75
79	Bu	1384	1339	1.64
80	Bu	1322	1279	1.37
81	Bu	1246	1205	1.81
82	Bu	1115	1079	4.02
83	Bu	1069	1035	0.20
84	Bu	1044	1010	0.52
85	Bu	983	951	0.01
86	Bu	901	872	2.90
87	Bu	474	459	0.02
88	Bu	398	385	0.14
89	Bu	240	232	0.01
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66158.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 64008.3 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/aug-cc-pVTZ

A	B	C
0.28589	0.00843	0.00831

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.765	0.000
C2	-0.002	-0.765	0.000
C3	-1.398	1.381	0.000
C4	1.398	-1.381	0.000
C5	-1.398	2.910	0.000
C6	1.398	-2.910	0.000
C7	-2.798	3.524	0.000
C8	2.798	-3.524	0.000
C9	-2.788	5.052	0.000
C10	2.788	-5.052	0.000
H11	0.555	1.124	0.875
H12	0.555	1.124	-0.875
H13	-0.555	-1.124	0.875
H14	-0.555	-1.124	-0.875
H15	-1.950	1.021	-0.875
H16	-1.950	1.021	0.875
H17	1.950	-1.021	-0.875
H18	1.950	-1.021	0.875
H19	-0.846	3.271	0.875
H20	-0.846	3.271	-0.875
H21	0.846	-3.271	0.875
H22	0.846	-3.271	-0.875
H23	-3.349	3.164	-0.874
H24	-3.349	3.164	0.874
H25	3.349	-3.164	-0.874
H26	3.349	-3.164	0.874
H27	-3.800	5.459	0.000
H28	-2.273	5.443	0.881
H29	-2.273	5.443	-0.881
H30	3.800	-5.459	0.000
H31	2.273	-5.443	0.881
H32	2.273	-5.443	-0.881

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		1.5294	1.5293	2.5595	2.5614	3.9306	3.9314	5.1199	5.1154	6.4497	1.0951	1.0951	2.1544	2.1544	2.1541	2.1541	2.7832	2.7832	2.7872	2.7872	4.2152	4.2152	4.2127	4.2127	5.2341	5.2341	6.0411	5.2761	5.2761	7.2912	6.6683	6.6683
C2	1.5294		2.5595	1.5293	3.9306	2.5614	5.1199	3.9314	6.4497	5.1154	2.1544	2.1544	1.0951	1.0951	2.7832	2.7832	2.1541	2.1541	4.2152	4.2152	2.7872	2.7872	5.2341	5.2341	4.2127	4.2127	7.2912	6.6683	6.6683	6.0411	5.2761	5.2761
C3	1.5293	2.5595		3.9294	1.5290	5.1209	2.5604	6.4547	3.9259	7.6749	2.1546	2.1546	2.7837	2.7837	1.0952	1.0952	4.2115	4.2115	2.1548	2.1548	5.2387	5.2387	2.7837	2.7837	6.6290	6.6290	4.7334	4.2475	4.2475	8.5908	7.7983	7.7983
C4	2.5595	1.5293	3.9294		5.1209	1.5290	6.4547	2.5604	7.6749	3.9259	2.7837	2.7837	2.1546	2.1546	4.2115	4.2115	1.0952	1.0952	5.2387	5.2387	2.1548	2.1548	6.6290	6.6290	2.7837	2.7837	8.5908	7.7983	7.7983	4.7334	4.2475	4.2475
C5	2.5614	3.9306	1.5290	5.1209		6.4562	1.5292	7.6813	2.5540	8.9953	2.7868	2.7868	4.2126	4.2126	2.1537	2.1537	5.2364	5.2364	1.0953	1.0953	6.6339	6.6339	2.1529	2.1529	7.7575	7.7575	3.5030	2.8210	2.8210	9.8517	9.1661	9.1661
C6	3.9306	2.5614	5.1209	1.5290	6.4562		7.6813	1.5292	8.9953	2.5540	4.2126	4.2126	2.7868	2.7868	5.2364	5.2364	2.1537	2.1537	6.6339	6.6339	1.0953	1.0953	7.7575	7.7575	2.1529	2.1529	9.8517	9.1661	9.1661	3.5030	2.8210	2.8210
C7	3.9314	5.1199	2.5604	6.4547	1.5292	7.6813		8.9999	1.5279	10.2353	4.2152	4.2152	5.2348	5.2348	2.7843	2.7843	6.6305	6.6305	2.1536	2.1536	7.7607	7.7607	1.0942	1.0942	9.1255	9.1255	2.1789	2.1749	2.1749	11.1462	10.3394	10.3394
C8	5.1199	3.9314	6.4547	2.5604	7.6813	1.5292	8.9999		10.2353	1.5279	5.2348	5.2348	4.2152	4.2152	6.6305	6.6305	2.7843	2.7843	7.7607	7.7607	2.1536	2.1536	9.1255	9.1255	1.0942	1.0942	11.1462	10.3394	10.3394	2.1789	2.1749	2.1749
C9	5.1154	6.4497	3.9259	7.6749	2.5540	8.9953	1.5279	10.2353		11.5409	5.2317	5.2317	6.6254	6.6254	4.2096	4.2096	7.7519	7.7519	2.7761	2.7761	9.1245	9.1245	2.1552	2.1552	10.2919	10.2919	1.0909	1.0920	1.0920	12.4054	11.6850	11.6850
C10	6.4497	5.1154	7.6749	3.9259	8.9953	2.5540	10.2353	1.5279	11.5409		6.6254	6.6254	5.2317	5.2317	7.7519	7.7519	4.2096	4.2096	9.1245	9.1245	2.7761	2.7761	10.2919	10.2919	2.1552	2.1552	12.4054	11.6850	11.6850	1.0909	1.0920	1.0920
H11	1.0951	2.1544	2.1546	2.7837	2.7868	4.2126	4.2152	5.2348	5.2317	6.6254		1.7493	2.5064	3.0565	3.0565	2.5065	3.0992	2.5584	2.5641	3.1040	4.4049	4.7395	4.7386	4.4042	5.4080	5.1175	6.2068	5.1625	5.4527	7.3914	6.7877	7.0110
H12	1.0951	2.1544	2.1546	2.7837	2.7868	4.2126	4.2152	5.2348	5.2317	6.6254	1.7493		3.0565	2.5064	2.5065	3.0565	2.5584	3.0992	3.1040	2.5641	4.7395	4.4049	4.4042	4.7386	5.1175	5.4080	6.2068	5.4527	5.1625	7.3914	7.0110	6.7877
H13	2.1544	1.0951	2.7837	2.1546	4.2126	2.7868	5.2348	4.2152	6.6254	5.2317	2.5064	3.0565		1.7493	3.0992	2.5584	3.0565	2.5065	4.4049	4.7395	2.5641	3.1040	5.4080	5.1175	4.7386	4.4042	7.3914	6.7877	7.0110	6.2068	5.1625	5.4527
H14	2.1544	1.0951	2.7837	2.1546	4.2126	2.7868	5.2348	4.2152	6.6254	5.2317	3.0565	2.5064	1.7493		2.5584	3.0992	2.5065	3.0565	4.7395	4.4049	3.1040	2.5641	5.1175	5.4080	4.4042	4.7386	7.3914	7.0110	6.7877	6.2068	5.4527	5.1625
H15	2.1541	2.7832	1.0952	4.2115	2.1537	5.2364	2.7843	6.6305	4.2096	7.7519	3.0565	2.5065	3.0992	2.5584		1.7491	4.4016	4.7363	3.0566	2.5066	5.4130	5.1226	2.5591	3.0994	6.7515	6.9742	4.8875	4.7685	4.4337	8.7072	7.9179	7.7209
H16	2.1541	2.7832	1.0952	4.2115	2.1537	5.2364	2.7843	6.6305	4.2096	7.7519	2.5065	3.0565	2.5584	3.0992	1.7491		4.7363	4.4016	2.5066	3.0566	5.1226	5.4130	3.0994	2.5591	6.9742	6.7515	4.8875	4.4337	4.7685	8.7072	7.7209	7.9179
H17	2.7832	2.1541	4.2115	1.0952	5.2364	2.1537	6.6305	2.7843	7.7519	4.2096	3.0992	2.5584	3.0565	2.5065	4.4016	4.7363		1.7491	5.4130	5.1226	3.0566	2.5066	6.7515	6.9742	2.5591	3.0994	8.7072	7.9179	7.7209	4.8875	4.7685	4.4337
H18	2.7832	2.1541	4.2115	1.0952	5.2364	2.1537	6.6305	2.7843	7.7519	4.2096	2.5584	3.0992	2.5065	3.0565	4.7363	4.4016	1.7491		5.1226	5.4130	2.5066	3.0566	6.9742	6.7515	3.0994	2.5591	8.7072	7.7209	7.9179	4.8875	4.4337	4.7685
H19	2.7872	4.2152	2.1548	5.2387	1.0953	6.6339	2.1536	7.7607	2.7761	9.1245	2.5641	3.1040	4.4049	4.7395	3.0566	2.5066	5.4130	5.1226		1.7492	6.7582	6.9809	3.0547	2.5047	7.8782	7.6817	3.7784	2.5984	3.1357	9.9286	9.2557	9.4207
H20	2.7872	4.2152	2.1548	5.2387	1.0953	6.6339	2.1536	7.7607	2.7761	9.1245	3.1040	2.5641	4.7395	4.4049	2.5066	3.0566	5.1226	5.4130	1.7492		6.9809	6.7582	2.5047	3.0547	7.6817	7.8782	3.7784	3.1357	2.5984	9.9286	9.4207	9.2557
H21	4.2152	2.7872	5.2387	2.1548	6.6339	1.0953	7.7607	2.1536	9.1245	2.7761	4.4049	4.7395	2.5641	3.1040	5.4130	5.1226	3.0566	2.5066	6.7582	6.9809		1.7492	7.8782	7.6817	3.0547	2.5047	9.9286	9.2557	9.4207	3.7784	2.5984	3.1357
H22	4.2152	2.7872	5.2387	2.1548	6.6339	1.0953	7.7607	2.1536	9.1245	2.7761	4.7395	4.4049	3.1040	2.5641	5.1226	5.4130	2.5066	3.0566	6.9809	6.7582	1.7492		7.6817	7.8782	2.5047	3.0547	9.9286	9.4207	9.2557	3.7784	3.1357	2.5984
H23	4.2127	5.2341	2.7837	6.6290	2.1529	7.7575	1.0942	9.1255	2.1552	10.2919	4.7386	4.4042	5.4080	5.1175	2.5591	3.0994	6.7515	6.9742	3.0547	2.5047	7.8782	7.6817		1.7480	9.2135	9.3779	2.4974	3.0705	2.5198	11.2349	10.4287	10.2800
H24	4.2127	5.2341	2.7837	6.6290	2.1529	7.7575	1.0942	9.1255	2.1552	10.2919	4.4042	4.7386	5.1175	5.4080	3.0994	2.5591	6.9742	6.7515	2.5047	3.0547	7.6817	7.8782	1.7480		9.3779	9.2135	2.4974	2.5198	3.0705	11.2349	10.2800	10.4287
H25	5.2341	4.2127	6.6290	2.7837	7.7575	2.1529	9.1255	1.0942	10.2919	2.1552	5.4080	5.1175	4.7386	4.4042	6.7515	6.9742	2.5591	3.0994	7.8782	7.6817	3.0547	2.5047	9.2135	9.3779		1.7480	11.2349	10.4287	10.2800	2.4974	3.0705	2.5198
H26	5.2341	4.2127	6.6290	2.7837	7.7575	2.1529	9.1255	1.0942	10.2919	2.1552	5.1175	5.4080	4.4042	4.7386	6.9742	6.7515	3.0994	2.5591	7.6817	7.8782	2.5047	3.0547	9.3779	9.2135	1.7480		11.2349	10.2800	10.4287	2.4974	2.5198	3.0705
H27	6.0411	7.2912	4.7334	8.5908	3.5030	9.8517	2.1789	11.1462	1.0909	12.4054	6.2068	6.2068	7.3914	7.3914	4.8875	4.8875	8.7072	8.7072	3.7784	3.7784	9.9286	9.9286	2.4974	2.4974	11.2349	11.2349		1.7625	1.7625	13.3031	12.5106	12.5106
H28	5.2761	6.6683	4.2475	7.7983	2.8210	9.1661	2.1749	10.3394	1.0920	11.6850	5.1625	5.4527	6.7877	7.0110	4.7685	4.4337	7.9179	7.7209	2.5984	3.1357	9.2557	9.4207	3.0705	2.5198	10.4287	10.2800	1.7625		1.7613	12.5106	11.7969	11.9276
H29	5.2761	6.6683	4.2475	7.7983	2.8210	9.1661	2.1749	10.3394	1.0920	11.6850	5.4527	5.1625	7.0110	6.7877	4.4337	4.7685	7.7209	7.9179	3.1357	2.5984	9.4207	9.2557	2.5198	3.0705	10.2800	10.4287	1.7625	1.7613		12.5106	11.9276	11.7969
H30	7.2912	6.0411	8.5908	4.7334	9.8517	3.5030	11.1462	2.1789	12.4054	1.0909	7.3914	7.3914	6.2068	6.2068	8.7072	8.7072	4.8875	4.8875	9.9286	9.9286	3.7784	3.7784	11.2349	11.2349	2.4974	2.4974	13.3031	12.5106	12.5106		1.7625	1.7625
H31	6.6683	5.2761	7.7983	4.2475	9.1661	2.8210	10.3394	2.1749	11.6850	1.0920	6.7877	7.0110	5.1625	5.4527	7.9179	7.7209	4.7685	4.4337	9.2557	9.4207	2.5984	3.1357	10.4287	10.2800	3.0705	2.5198	12.5106	11.7969	11.9276	1.7625		1.7613
H32	6.6683	5.2761	7.7983	4.2475	9.1661	2.8210	10.3394	2.1749	11.6850	1.0920	7.0110	6.7877	5.4527	5.1625	7.7209	7.9179	4.4337	4.7685	9.4207	9.2557	3.1357	2.5984	10.2800	10.4287	2.5198	3.0705	12.5106	11.9276	11.7969	1.7625	1.7613

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.603		C1	C2	H13	109.225
C1	C2	H14	109.225		C1	C3	C5	113.761
C1	C3	H15	109.206		C1	C3	H16	109.206
C2	C1	C3	113.603		C2	C1	H11	109.225
C2	C1	H12	109.225		C2	C4	C6	113.761
C2	C4	H17	109.206		C2	C4	H18	109.206
C3	C1	H11	109.249		C3	C1	H12	109.249
C3	C5	C7	113.694		C3	C5	H19	109.274
C3	C5	H20	109.274		C4	C2	H13	109.249
C4	C2	H14	109.249		C4	C6	C8	113.694
C4	C6	H21	109.274		C4	C6	H22	109.274
C5	C3	H15	109.195		C5	C3	H16	109.195
C5	C7	C9	113.317		C5	C7	H23	109.173
C5	C7	H24	109.173		C6	C4	H17	109.195
C6	C4	H18	109.195		C6	C8	C10	113.317
C6	C8	H25	109.173		C6	C8	H26	109.173
C7	C5	H19	109.166		C7	C5	H20	109.166
C7	C9	H27	111.521		C7	C9	H28	111.135
C7	C9	H29	111.135		C8	C6	H21	109.166
C8	C6	H22	109.166		C8	C10	H30	111.521
C8	C10	H31	111.135		C8	C10	H32	111.135
C9	C7	H23	109.446		C9	C7	H24	109.446
C10	C8	H25	109.446		C10	C8	H26	109.446
H11	C1	H12	106.012		H13	C2	H14	106.012
H15	C3	H16	105.986		H17	C4	H18	105.986
H19	C5	H20	105.980		H21	C6	H22	105.980
H23	C7	H24	106.026		H25	C8	H26	106.026
H27	C9	H28	107.682		H27	C9	H29	107.682
H28	C9	H29	107.498		H30	C10	H31	107.682
H30	C10	H32	107.682		H31	C10	H32	107.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.138
2	C	-0.138
3	C	-0.177
4	C	-0.177
5	C	-0.117
6	C	-0.117
7	C	-0.250
8	C	-0.250
9	C	-0.824
10	C	-0.824
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.124
17	H	0.124
18	H	0.124
19	H	0.126
20	H	0.126
21	H	0.126
22	H	0.126
23	H	0.120
24	H	0.120
25	H	0.120
26	H	0.120
27	H	0.162
28	H	0.177
29	H	0.177
30	H	0.162
31	H	0.177
32	H	0.177

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 -70.106 0.174 0.000 y 0.174 -72.077 0.000 z 0.000 0.000 -67.847

Traceless   x y z x -0.144 0.174 0.000 y 0.174 -3.100 0.000 z 0.000 0.000 3.245

Polar 3z2-r2 6.489 x2-y2 1.971 xy 0.174 xz 0.000 yz 0.000

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

	x	y	z
x	19.152	-3.242	0.000
y	-3.242	22.857	0.000
z	0.000	0.000	15.941

<r²> (average value of r²) Ų

<r2>	1263.895
(<r2>)1/2	35.551