All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-394.286507
Energy at 298.15K	-394.310167
HF Energy	-394.286507
Nuclear repulsion energy	518.337778

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 mPW1PW91/aug-cc-pVDZ

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	3133	3003	0.00
2	Ag	3048	2921	0.00
3	Ag	3044	2917	0.00
4	Ag	3033	2906	0.00
5	Ag	3028	2902	0.00
6	Ag	3026	2899	0.00
7	Ag	1491	1429	0.00
8	Ag	1481	1419	0.00
9	Ag	1471	1410	0.00
10	Ag	1469	1408	0.00
11	Ag	1465	1404	0.00
12	Ag	1408	1349	0.00
13	Ag	1399	1341	0.00
14	Ag	1391	1333	0.00
15	Ag	1338	1282	0.00
16	Ag	1258	1206	0.00
17	Ag	1164	1115	0.00
18	Ag	1098	1052	0.00
19	Ag	1096	1050	0.00
20	Ag	1049	1005	0.00
21	Ag	1043	1000	0.00
22	Ag	903	865	0.00
23	Ag	503	482	0.00
24	Ag	358	343	0.00
25	Ag	225	216	0.00
26	Ag	134	128	0.00
27	Au	3126	2996	125.69
28	Au	3099	2970	189.50
29	Au	3086	2957	3.03
30	Au	3068	2940	0.24
31	Au	3054	2927	0.13
32	Au	1478	1416	14.87
33	Au	1328	1273	0.05
34	Au	1320	1265	0.85
35	Au	1284	1230	0.11
36	Au	1214	1163	0.01
37	Au	1041	998	0.08
38	Au	921	883	0.45
39	Au	796	763	0.76
40	Au	730	700	1.87
41	Au	722	692	6.67
42	Au	244	234	0.00
43	Au	149	143	0.00
44	Au	125	120	0.00
45	Au	51	49	0.01
46	Au	29	28	0.00
47	Bg	3126	2996	0.00
48	Bg	3093	2964	0.00
49	Bg	3077	2949	0.00
50	Bg	3060	2932	0.00
51	Bg	3052	2925	0.00
52	Bg	1478	1416	0.00
53	Bg	1329	1273	0.00
54	Bg	1315	1260	0.00
55	Bg	1310	1255	0.00
56	Bg	1249	1197	0.00
57	Bg	1194	1144	0.00
58	Bg	986	945	0.00
59	Bg	855	819	0.00
60	Bg	753	722	0.00
61	Bg	723	692	0.00
62	Bg	243	233	0.00
63	Bg	158	152	0.00
64	Bg	103	98	0.00
65	Bg	75	72	0.00
66	Bu	3133	3003	80.46
67	Bu	3048	2921	125.86
68	Bu	3045	2918	181.61
69	Bu	3039	2912	28.59
70	Bu	3028	2901	4.04
71	Bu	3026	2900	0.04
72	Bu	1494	1432	16.63
73	Bu	1487	1425	2.48
74	Bu	1475	1413	1.27
75	Bu	1468	1407	0.67
76	Bu	1465	1404	0.04
77	Bu	1406	1348	0.64
78	Bu	1396	1338	6.46
79	Bu	1371	1313	0.47
80	Bu	1298	1244	0.97
81	Bu	1217	1167	1.24
82	Bu	1115	1069	4.19
83	Bu	1098	1052	0.27
84	Bu	1078	1033	0.44
85	Bu	1014	972	0.01
86	Bu	910	872	4.01
87	Bu	473	453	0.04
88	Bu	402	385	0.13
89	Bu	240	230	0.01
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66439.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 63668.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.28485	0.00848	0.00837

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.762	0.000
C2	0.001	-0.762	0.000
C3	-1.401	1.368	0.000
C4	1.401	-1.368	0.000
C5	-1.408	2.892	0.000
C6	1.408	-2.892	0.000
C7	-2.809	3.495	0.000
C8	2.809	-3.495	0.000
C9	-2.809	5.018	0.000
C10	2.809	-5.018	0.000
H11	0.553	1.127	0.879
H12	0.553	1.127	-0.879
H13	-0.553	-1.127	0.879
H14	-0.553	-1.127	-0.879
H15	-1.954	1.002	-0.879
H16	-1.954	1.002	0.879
H17	1.954	-1.002	-0.879
H18	1.954	-1.002	0.879
H19	-0.855	3.259	0.879
H20	-0.855	3.259	-0.879
H21	0.855	-3.259	0.879
H22	0.855	-3.259	-0.879
H23	-3.360	3.127	-0.879
H24	-3.360	3.127	0.879
H25	3.360	-3.127	-0.879
H26	3.360	-3.127	0.879
H27	-3.829	5.421	0.000
H28	-2.294	5.414	0.886
H29	-2.294	5.414	-0.886
H30	3.829	-5.421	0.000
H31	2.294	-5.414	0.886
H32	2.294	-5.414	-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		1.5245	1.5245	2.5500	2.5524	3.9167	3.9176	5.1009	5.0984	6.4273	1.1014	1.1014	2.1553	2.1553	2.1549	2.1549	2.7766	2.7766	2.7809	2.7809	4.2041	4.2041	4.2003	4.2003	5.2150	5.2150	6.0296	5.2612	5.2612	7.2736	6.6484	6.6484
C2	1.5245		2.5500	1.5245	3.9167	2.5524	5.1009	3.9176	6.4273	5.0984	2.1553	2.1553	1.1014	1.1014	2.7766	2.7766	2.1549	2.1549	4.2041	4.2041	2.7809	2.7809	5.2150	5.2150	4.2003	4.2003	7.2736	6.6484	6.6484	6.0296	5.2612	5.2612
C3	1.5245	2.5500		3.9152	1.5244	5.1023	2.5510	6.4313	3.9127	7.6484	2.1556	2.1556	2.7774	2.7774	1.1015	1.1015	4.2002	4.2002	2.1556	2.1556	5.2215	5.2215	2.7760	2.7760	6.6057	6.6057	4.7251	4.2375	4.2375	8.5695	7.7734	7.7734
C4	2.5500	1.5245	3.9152		5.1023	1.5244	6.4313	2.5510	7.6484	3.9127	2.7774	2.7774	2.1556	2.1556	4.2002	4.2002	1.1015	1.1015	5.2215	5.2215	2.1556	2.1556	6.6057	6.6057	2.7760	2.7760	8.5695	7.7734	7.7734	4.7251	4.2375	4.2375
C5	2.5524	3.9167	1.5244	5.1023		6.4332	1.5248	7.6533	2.5461	8.9640	2.7810	2.7810	4.2018	4.2018	2.1549	2.1549	5.2192	5.2192	1.1016	1.1016	6.6125	6.6125	2.1532	2.1532	7.7288	7.7288	3.5011	2.8161	2.8161	9.8252	9.1368	9.1368
C6	3.9167	2.5524	5.1023	1.5244	6.4332		7.6533	1.5248	8.9640	2.5461	4.2018	4.2018	2.7810	2.7810	5.2192	5.2192	2.1549	2.1549	6.6125	6.6125	1.1016	1.1016	7.7288	7.7288	2.1532	2.1532	9.8252	9.1368	9.1368	3.5011	2.8161	2.8161
C7	3.9176	5.1009	2.5510	6.4313	1.5248	7.6533		8.9671	1.5234	10.1993	4.2047	4.2047	5.2174	5.2174	2.7781	2.7781	6.6089	6.6089	2.1554	2.1554	7.7333	7.7333	1.1006	1.1006	9.0923	9.0923	2.1798	2.1757	2.1757	11.1154	10.3048	10.3048
C8	5.1009	3.9176	6.4313	2.5510	7.6533	1.5248	8.9671		10.1993	1.5234	5.2174	5.2174	4.2047	4.2047	6.6089	6.6089	2.7781	2.7781	7.7333	7.7333	2.1554	2.1554	9.0923	9.0923	1.1006	1.1006	11.1154	10.3048	10.3048	2.1798	2.1757	2.1757
C9	5.0984	6.4273	3.9127	7.6484	2.5461	8.9640	1.5234	10.1993		11.5015	5.2169	5.2169	6.6048	6.6048	4.1993	4.1993	7.7265	7.7265	2.7724	2.7724	9.0941	9.0941	2.1569	2.1569	10.2551	10.2551	1.0973	1.0986	1.0986	12.3708	11.6471	11.6471
C10	6.4273	5.0984	7.6484	3.9127	8.9640	2.5461	10.1993	1.5234	11.5015		6.6048	6.6048	5.2169	5.2169	7.7265	7.7265	4.1993	4.1993	9.0941	9.0941	2.7724	2.7724	10.2551	10.2551	2.1569	2.1569	12.3708	11.6471	11.6471	1.0973	1.0986	1.0986
H11	1.1014	2.1553	2.1556	2.7774	2.7810	4.2018	4.2047	5.2174	5.2169	6.6048		1.7587	2.5099	3.0648	3.0647	2.5099	3.0964	2.5485	2.5547	3.1015	4.3958	4.7345	4.7328	4.3941	5.3912	5.0965	6.1980	5.1463	5.4407	7.3743	6.7686	6.9950
H12	1.1014	2.1553	2.1556	2.7774	2.7810	4.2018	4.2047	5.2174	5.2169	6.6048	1.7587		3.0648	2.5099	2.5099	3.0647	2.5485	3.0964	3.1015	2.5547	4.7345	4.3958	4.3941	4.7328	5.0965	5.3912	6.1980	5.4407	5.1463	7.3743	6.9950	6.7686
H13	2.1553	1.1014	2.7774	2.1556	4.2018	2.7810	5.2174	4.2047	6.6048	5.2169	2.5099	3.0648		1.7587	3.0964	2.5485	3.0647	2.5099	4.3958	4.7345	2.5547	3.1015	5.3912	5.0965	4.7328	4.3941	7.3743	6.7686	6.9950	6.1980	5.1463	5.4407
H14	2.1553	1.1014	2.7774	2.1556	4.2018	2.7810	5.2174	4.2047	6.6048	5.2169	3.0648	2.5099	1.7587		2.5485	3.0964	2.5099	3.0647	4.7345	4.3958	3.1015	2.5547	5.0965	5.3912	4.3941	4.7328	7.3743	6.9950	6.7686	6.1980	5.4407	5.1463
H15	2.1549	2.7766	1.1015	4.2002	2.1549	5.2192	2.7781	6.6089	4.1993	7.7265	3.0647	2.5099	3.0964	2.5485		1.7585	4.3919	4.7309	3.0649	2.5102	5.3977	5.1032	2.5480	3.0957	6.7294	6.9553	4.8802	4.7644	4.4253	8.6875	7.8947	7.6948
H16	2.1549	2.7766	1.1015	4.2002	2.1549	5.2192	2.7781	6.6089	4.1993	7.7265	2.5099	3.0647	2.5485	3.0964	1.7585		4.7309	4.3919	2.5102	3.0649	5.1032	5.3977	3.0957	2.5480	6.9553	6.7294	4.8802	4.4253	4.7644	8.6875	7.6948	7.8947
H17	2.7766	2.1549	4.2002	1.1015	5.2192	2.1549	6.6089	2.7781	7.7265	4.1993	3.0964	2.5485	3.0647	2.5099	4.3919	4.7309		1.7585	5.3977	5.1032	3.0649	2.5102	6.7294	6.9553	2.5480	3.0957	8.6875	7.8947	7.6948	4.8802	4.7644	4.4253
H18	2.7766	2.1549	4.2002	1.1015	5.2192	2.1549	6.6089	2.7781	7.7265	4.1993	2.5485	3.0964	2.5099	3.0647	4.7309	4.3919	1.7585		5.1032	5.3977	2.5102	3.0649	6.9553	6.7294	3.0957	2.5480	8.6875	7.6948	7.8947	4.8802	4.4253	4.7644
H19	2.7809	4.2041	2.1556	5.2215	1.1016	6.6125	2.1554	7.7333	2.7724	9.0941	2.5547	3.1015	4.3958	4.7345	3.0649	2.5102	5.3977	5.1032		1.7587	6.7379	6.9636	3.0630	2.5081	7.8506	7.6512	3.7810	2.5916	3.1358	9.9020	9.2267	9.3940
H20	2.7809	4.2041	2.1556	5.2215	1.1016	6.6125	2.1554	7.7333	2.7724	9.0941	3.1015	2.5547	4.7345	4.3958	2.5102	3.0649	5.1032	5.3977	1.7587		6.9636	6.7379	2.5081	3.0630	7.6512	7.8506	3.7810	3.1358	2.5916	9.9020	9.3940	9.2267
H21	4.2041	2.7809	5.2215	2.1556	6.6125	1.1016	7.7333	2.1554	9.0941	2.7724	4.3958	4.7345	2.5547	3.1015	5.3977	5.1032	3.0649	2.5102	6.7379	6.9636		1.7587	7.8506	7.6512	3.0630	2.5081	9.9020	9.2267	9.3940	3.7810	2.5916	3.1358
H22	4.2041	2.7809	5.2215	2.1556	6.6125	1.1016	7.7333	2.1554	9.0941	2.7724	4.7345	4.3958	3.1015	2.5547	5.1032	5.3977	2.5102	3.0649	6.9636	6.7379	1.7587		7.6512	7.8506	2.5081	3.0630	9.9020	9.3940	9.2267	3.7810	3.1358	2.5916
H23	4.2003	5.2150	2.7760	6.6057	2.1532	7.7288	1.1006	9.0923	2.1569	10.2551	4.7328	4.3941	5.3912	5.0965	2.5480	3.0957	6.7294	6.9553	3.0630	2.5081	7.8506	7.6512		1.7578	9.1796	9.3464	2.5008	3.0792	2.5232	11.2037	10.3937	10.2428
H24	4.2003	5.2150	2.7760	6.6057	2.1532	7.7288	1.1006	9.0923	2.1569	10.2551	4.3941	4.7328	5.0965	5.3912	3.0957	2.5480	6.9553	6.7294	2.5081	3.0630	7.6512	7.8506	1.7578		9.3464	9.1796	2.5008	2.5232	3.0792	11.2037	10.2428	10.3937
H25	5.2150	4.2003	6.6057	2.7760	7.7288	2.1532	9.0923	1.1006	10.2551	2.1569	5.3912	5.0965	4.7328	4.3941	6.7294	6.9553	2.5480	3.0957	7.8506	7.6512	3.0630	2.5081	9.1796	9.3464		1.7578	11.2037	10.3937	10.2428	2.5008	3.0792	2.5232
H26	5.2150	4.2003	6.6057	2.7760	7.7288	2.1532	9.0923	1.1006	10.2551	2.1569	5.0965	5.3912	4.3941	4.7328	6.9553	6.7294	3.0957	2.5480	7.6512	7.8506	2.5081	3.0630	9.3464	9.1796	1.7578		11.2037	10.2428	10.3937	2.5008	2.5232	3.0792
H27	6.0296	7.2736	4.7251	8.5695	3.5011	9.8252	2.1798	11.1154	1.0973	12.3708	6.1980	6.1980	7.3743	7.3743	4.8802	4.8802	8.6875	8.6875	3.7810	3.7810	9.9020	9.9020	2.5008	2.5008	11.2037	11.2037		1.7730	1.7730	13.2740	12.4770	12.4770
H28	5.2612	6.6484	4.2375	7.7734	2.8161	9.1368	2.1757	10.3048	1.0986	11.6471	5.1463	5.4407	6.7686	6.9950	4.7644	4.4253	7.8947	7.6948	2.5916	3.1358	9.2267	9.3940	3.0792	2.5232	10.3937	10.2428	1.7730		1.7721	12.4770	11.7600	11.8927
H29	5.2612	6.6484	4.2375	7.7734	2.8161	9.1368	2.1757	10.3048	1.0986	11.6471	5.4407	5.1463	6.9950	6.7686	4.4253	4.7644	7.6948	7.8947	3.1358	2.5916	9.3940	9.2267	2.5232	3.0792	10.2428	10.3937	1.7730	1.7721		12.4770	11.8927	11.7600
H30	7.2736	6.0296	8.5695	4.7251	9.8252	3.5011	11.1154	2.1798	12.3708	1.0973	7.3743	7.3743	6.1980	6.1980	8.6875	8.6875	4.8802	4.8802	9.9020	9.9020	3.7810	3.7810	11.2037	11.2037	2.5008	2.5008	13.2740	12.4770	12.4770		1.7730	1.7730
H31	6.6484	5.2612	7.7734	4.2375	9.1368	2.8161	10.3048	2.1757	11.6471	1.0986	6.7686	6.9950	5.1463	5.4407	7.8947	7.6948	4.7644	4.4253	9.2267	9.3940	2.5916	3.1358	10.3937	10.2428	3.0792	2.5232	12.4770	11.7600	11.8927	1.7730		1.7721
H32	6.6484	5.2612	7.7734	4.2375	9.1368	2.8161	10.3048	2.1757	11.6471	1.0986	6.9950	6.7686	5.4407	5.1463	7.6948	7.8947	4.4253	4.7644	9.3940	9.2267	3.1358	2.5916	10.2428	10.3937	2.5232	3.0792	12.4770	11.8927	11.7600	1.7730	1.7721

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.505		C1	C2	H13	109.265
C1	C2	H14	109.265		C1	C3	C5	113.678
C1	C3	H15	109.227		C1	C3	H16	109.227
C2	C1	C3	113.505		C2	C1	H11	109.265
C2	C1	H12	109.265		C2	C4	C6	113.678
C2	C4	H17	109.227		C2	C4	H18	109.227
C3	C1	H11	109.290		C3	C1	H12	109.290
C3	C5	C7	113.568		C3	C5	H19	109.289
C3	C5	H20	109.289		C4	C2	H13	109.290
C4	C2	H14	109.290		C4	C6	C8	113.568
C4	C6	H21	109.289		C4	C6	H22	109.289
C5	C3	H15	109.245		C5	C3	H16	109.245
C5	C7	C9	113.288		C5	C7	H23	109.133
C5	C7	H24	109.133		C6	C4	H17	109.245
C6	C4	H18	109.245		C6	C8	C10	113.288
C6	C8	H25	109.133		C6	C8	H26	109.133
C7	C5	H19	109.246		C7	C5	H20	109.246
C7	C9	H27	111.523		C7	C9	H28	111.122
C7	C9	H29	111.122		C8	C6	H21	109.246
C8	C6	H22	109.246		C8	C10	H30	111.523
C8	C10	H31	111.122		C8	C10	H32	111.122
C9	C7	H23	109.516		C9	C7	H24	109.516
C10	C8	H25	109.516		C10	C8	H26	109.516
H11	C1	H12	105.949		H13	C2	H14	105.949
H15	C3	H16	105.930		H17	C4	H18	105.930
H19	C5	H20	105.921		H21	C6	H22	105.921
H23	C7	H24	105.993		H25	C8	H26	105.993
H27	C9	H28	107.685		H27	C9	H29	107.685
H28	C9	H29	107.517		H30	C10	H31	107.685
H30	C10	H32	107.685		H31	C10	H32	107.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.567
2	C	0.567
3	C	0.612
4	C	0.612
5	C	0.604
6	C	0.604
7	C	0.826
8	C	0.826
9	C	0.497
10	C	0.497
11	H	-0.345
12	H	-0.345
13	H	-0.345
14	H	-0.345
15	H	-0.363
16	H	-0.363
17	H	-0.363
18	H	-0.363
19	H	-0.353
20	H	-0.353
21	H	-0.353
22	H	-0.353
23	H	-0.295
24	H	-0.295
25	H	-0.295
26	H	-0.295
27	H	-0.133
28	H	-0.132
29	H	-0.132
30	H	-0.133
31	H	-0.132
32	H	-0.132

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 -69.310 0.123 0.000 y 0.123 -71.210 0.000 z 0.000 0.000 -67.068

Traceless   x y z x -0.172 0.123 0.000 y 0.123 -3.021 0.000 z 0.000 0.000 3.192

Polar 3z2-r2 6.385 x2-y2 1.899 xy 0.123 xz 0.000 yz 0.000

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

	x	y	z
x	19.056	-3.201	0.000
y	-3.201	22.606	0.000
z	0.000	0.000	15.833

<r²> (average value of r²) Ų

<r2>	1255.575
(<r2>)1/2	35.434