All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-394.376111
Energy at 298.15K	-394.399840
HF Energy	-394.376111
Nuclear repulsion energy	519.469277

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/TZVP

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	3125	2981	0.00
2	Ag	3049	2908	0.00
3	Ag	3042	2902	0.00
4	Ag	3032	2892	0.00
5	Ag	3027	2887	0.00
6	Ag	3025	2885	0.00
7	Ag	1515	1446	0.00
8	Ag	1506	1436	0.00
9	Ag	1495	1426	0.00
10	Ag	1492	1423	0.00
11	Ag	1487	1419	0.00
12	Ag	1418	1353	0.00
13	Ag	1414	1349	0.00
14	Ag	1408	1343	0.00
15	Ag	1356	1293	0.00
16	Ag	1279	1221	0.00
17	Ag	1167	1114	0.00
18	Ag	1094	1044	0.00
19	Ag	1089	1039	0.00
20	Ag	1048	1000	0.00
21	Ag	1036	989	0.00
22	Ag	905	863	0.00
23	Ag	504	481	0.00
24	Ag	358	341	0.00
25	Ag	225	214	0.00
26	Ag	133	127	0.00
27	Au	3120	2976	123.65
28	Au	3094	2951	175.88
29	Au	3080	2938	4.68
30	Au	3061	2920	0.07
31	Au	3049	2908	0.06
32	Au	1503	1433	16.95
33	Au	1344	1282	0.02
34	Au	1337	1275	0.94
35	Au	1300	1240	0.12
36	Au	1230	1173	0.03
37	Au	1057	1008	0.13
38	Au	933	890	0.61
39	Au	807	770	0.86
40	Au	742	708	1.41
41	Au	734	700	7.99
42	Au	247	235	0.00
43	Au	152	145	0.00
44	Au	126	121	0.00
45	Au	53	51	0.01
46	Au	29	28	0.00
47	Bg	3120	2976	0.00
48	Bg	3087	2945	0.00
49	Bg	3071	2929	0.00
50	Bg	3054	2913	0.00
51	Bg	3047	2907	0.00
52	Bg	1503	1433	0.00
53	Bg	1345	1283	0.00
54	Bg	1332	1270	0.00
55	Bg	1326	1265	0.00
56	Bg	1265	1207	0.00
57	Bg	1208	1153	0.00
58	Bg	1000	954	0.00
59	Bg	866	826	0.00
60	Bg	764	729	0.00
61	Bg	735	701	0.00
62	Bg	246	235	0.00
63	Bg	161	154	0.00
64	Bg	106	101	0.00
65	Bg	76	72	0.00
66	Bu	3125	2981	78.02
67	Bu	3049	2908	109.22
68	Bu	3044	2904	194.61
69	Bu	3038	2898	8.26
70	Bu	3027	2888	3.15
71	Bu	3024	2885	0.17
72	Bu	1518	1448	21.79
73	Bu	1511	1441	2.51
74	Bu	1500	1431	1.24
75	Bu	1491	1422	0.44
76	Bu	1488	1419	0.01
77	Bu	1418	1353	2.60
78	Bu	1414	1349	5.92
79	Bu	1387	1323	0.64
80	Bu	1318	1257	0.75
81	Bu	1240	1183	0.28
82	Bu	1124	1072	6.91
83	Bu	1093	1043	0.24
84	Bu	1070	1021	0.47
85	Bu	1007	961	0.00
86	Bu	913	871	4.35
87	Bu	474	452	0.04
88	Bu	402	384	0.11
89	Bu	239	228	0.00
90	Bu	56	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66750.0 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 63679.5 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 mPW1PW91/TZVP

A	B	C
0.28645	0.00851	0.00839

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.761	0.000
C2	0.002	-0.761	0.000
C3	-1.401	1.363	0.000
C4	1.401	-1.363	0.000
C5	-1.411	2.885	0.000
C6	1.411	-2.885	0.000
C7	-2.811	3.485	0.000
C8	2.811	-3.485	0.000
C9	-2.811	5.006	0.000
C10	2.811	-5.006	0.000
H11	0.548	1.125	0.875
H12	0.548	1.125	-0.875
H13	-0.548	-1.125	0.875
H14	-0.548	-1.125	-0.875
H15	-1.951	0.998	-0.875
H16	-1.951	0.998	0.875
H17	1.951	-0.998	-0.875
H18	1.951	-0.998	0.875
H19	-0.862	3.251	0.875
H20	-0.862	3.251	-0.875
H21	0.862	-3.251	0.875
H22	0.862	-3.251	-0.875
H23	-3.359	3.119	-0.874
H24	-3.359	3.119	0.874
H25	3.359	-3.119	-0.874
H26	3.359	-3.119	0.874
H27	-3.826	5.408	0.000
H28	-2.299	5.400	0.881
H29	-2.299	5.400	-0.881
H30	3.826	-5.408	0.000
H31	2.299	-5.400	0.881
H32	2.299	-5.400	-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		1.5227	1.5227	2.5460	2.5488	3.9111	3.9124	5.0937	5.0900	6.4172	1.0958	1.0958	2.1497	2.1497	2.1492	2.1492	2.7708	2.7708	2.7759	2.7759	4.1971	4.1971	4.1938	4.1938	5.2074	5.2074	6.0175	5.2504	5.2504	7.2606	6.6358	6.6358
C2	1.5227		2.5460	1.5227	3.9111	2.5488	5.0937	3.9124	6.4172	5.0900	2.1497	2.1497	1.0958	1.0958	2.7708	2.7708	2.1492	2.1492	4.1971	4.1971	2.7759	2.7759	5.2074	5.2074	4.1938	4.1938	7.2606	6.6358	6.6358	6.0175	5.2504	5.2504
C3	1.5227	2.5460		3.9093	1.5225	5.0948	2.5477	6.4222	3.9066	7.6360	2.1498	2.1498	2.7717	2.7717	1.0959	1.0959	4.1925	4.1925	2.1501	2.1501	5.2135	5.2135	2.7713	2.7713	6.5960	6.5960	4.7161	4.2285	4.2285	8.5538	7.7590	7.7590
C4	2.5460	1.5227	3.9093		5.0948	1.5225	6.4222	2.5477	7.6360	3.9066	2.7717	2.7717	2.1498	2.1498	4.1925	4.1925	1.0959	1.0959	5.2135	5.2135	2.1501	2.1501	6.5960	6.5960	2.7713	2.7713	8.5538	7.7590	7.7590	4.7161	4.2285	4.2285
C5	2.5488	3.9111	1.5225	5.0948		6.4240	1.5229	7.6425	2.5412	8.9502	2.7756	2.7756	4.1944	4.1944	2.1491	2.1491	5.2108	5.2108	1.0960	1.0960	6.6026	6.6026	2.1476	2.1476	7.7179	7.7179	3.4920	2.8084	2.8084	9.8085	9.1207	9.1207
C6	3.9111	2.5488	5.0948	1.5225	6.4240		7.6425	1.5229	8.9502	2.5412	4.1944	4.1944	2.7756	2.7756	5.2108	5.2108	2.1491	2.1491	6.6026	6.6026	1.0960	1.0960	7.7179	7.7179	2.1476	2.1476	9.8085	9.1207	9.1207	3.4920	2.8084	2.8084
C7	3.9124	5.0937	2.5477	6.4222	1.5229	7.6425		8.9547	1.5213	10.1837	4.1975	4.1975	5.2093	5.2093	2.7729	2.7729	6.5986	6.5986	2.1491	2.1491	7.7225	7.7225	1.0949	1.0949	9.0796	9.0796	2.1744	2.1694	2.1694	11.0965	10.2873	10.2873
C8	5.0937	3.9124	6.4222	2.5477	7.6425	1.5229	8.9547		10.1837	1.5213	5.2093	5.2093	4.1975	4.1975	6.5986	6.5986	2.7729	2.7729	7.7225	7.7225	2.1491	2.1491	9.0796	9.0796	1.0949	1.0949	11.0965	10.2873	10.2873	2.1744	2.1694	2.1694
C9	5.0900	6.4172	3.9066	7.6360	2.5412	8.9502	1.5213	10.1837		11.4830	5.2072	5.2072	6.5937	6.5937	4.1916	4.1916	7.7134	7.7134	2.7647	2.7647	9.0801	9.0801	2.1512	2.1512	10.2395	10.2395	1.0915	1.0925	1.0925	12.3493	11.6265	11.6265
C10	6.4172	5.0900	7.6360	3.9066	8.9502	2.5412	10.1837	1.5213	11.4830		6.5937	6.5937	5.2072	5.2072	7.7134	7.7134	4.1916	4.1916	9.0801	9.0801	2.7647	2.7647	10.2395	10.2395	2.1512	2.1512	12.3493	11.6265	11.6265	1.0915	1.0925	1.0925
H11	1.0958	2.1497	2.1498	2.7717	2.7756	4.1944	4.1975	5.2093	5.2072	6.5937		1.7501	2.5025	3.0538	3.0535	2.5023	3.0884	2.5447	2.5517	3.0941	4.3876	4.7237	4.7223	4.3863	5.3822	5.0900	6.1840	5.1363	5.4281	7.3612	6.7557	6.9801
H12	1.0958	2.1497	2.1498	2.7717	2.7756	4.1944	4.1975	5.2093	5.2072	6.5937	1.7501		3.0538	2.5025	2.5023	3.0535	2.5447	3.0884	3.0941	2.5517	4.7237	4.3876	4.3863	4.7223	5.0900	5.3822	6.1840	5.4281	5.1363	7.3612	6.9801	6.7557
H13	2.1497	1.0958	2.7717	2.1498	4.1944	2.7756	5.2093	4.1975	6.5937	5.2072	2.5025	3.0538		1.7501	3.0884	2.5447	3.0535	2.5023	4.3876	4.7237	2.5517	3.0941	5.3822	5.0900	4.7223	4.3863	7.3612	6.7557	6.9801	6.1840	5.1363	5.4281
H14	2.1497	1.0958	2.7717	2.1498	4.1944	2.7756	5.2093	4.1975	6.5937	5.2072	3.0538	2.5025	1.7501		2.5447	3.0884	2.5023	3.0535	4.7237	4.3876	3.0941	2.5517	5.0900	5.3822	4.3863	4.7223	7.3612	6.9801	6.7557	6.1840	5.4281	5.1363
H15	2.1492	2.7708	1.0959	4.1925	2.1491	5.2108	2.7729	6.5986	4.1916	7.7134	3.0535	2.5023	3.0884	2.5447		1.7499	4.3831	4.7195	3.0537	2.5026	5.3884	5.0964	2.5453	3.0884	6.7189	6.9429	4.8710	4.7519	4.4156	8.6705	7.8791	7.6810
H16	2.1492	2.7708	1.0959	4.1925	2.1491	5.2108	2.7729	6.5986	4.1916	7.7134	2.5023	3.0535	2.5447	3.0884	1.7499		4.7195	4.3831	2.5026	3.0537	5.0964	5.3884	3.0884	2.5453	6.9429	6.7189	4.8710	4.4156	4.7519	8.6705	7.6810	7.8791
H17	2.7708	2.1492	4.1925	1.0959	5.2108	2.1491	6.5986	2.7729	7.7134	4.1916	3.0884	2.5447	3.0535	2.5023	4.3831	4.7195		1.7499	5.3884	5.0964	3.0537	2.5026	6.7189	6.9429	2.5453	3.0884	8.6705	7.8791	7.6810	4.8710	4.7519	4.4156
H18	2.7708	2.1492	4.1925	1.0959	5.2108	2.1491	6.5986	2.7729	7.7134	4.1916	2.5447	3.0884	2.5023	3.0535	4.7195	4.3831	1.7499		5.0964	5.3884	2.5026	3.0537	6.9429	6.7189	3.0884	2.5453	8.6705	7.6810	7.8791	4.8710	4.4156	4.7519
H19	2.7759	4.1971	2.1501	5.2135	1.0960	6.6026	2.1491	7.7225	2.7647	9.0801	2.5517	3.0941	4.3876	4.7237	3.0537	2.5026	5.3884	5.0964		1.7500	6.7276	6.9515	3.0515	2.5003	7.8393	7.6417	3.7683	2.5846	3.1246	9.8858	9.2108	9.3767
H20	2.7759	4.1971	2.1501	5.2135	1.0960	6.6026	2.1491	7.7225	2.7647	9.0801	3.0941	2.5517	4.7237	4.3876	2.5026	3.0537	5.0964	5.3884	1.7500		6.9515	6.7276	2.5003	3.0515	7.6417	7.8393	3.7683	3.1246	2.5846	9.8858	9.3767	9.2108
H21	4.1971	2.7759	5.2135	2.1501	6.6026	1.0960	7.7225	2.1491	9.0801	2.7647	4.3876	4.7237	2.5517	3.0941	5.3884	5.0964	3.0537	2.5026	6.7276	6.9515		1.7500	7.8393	7.6417	3.0515	2.5003	9.8858	9.2108	9.3767	3.7683	2.5846	3.1246
H22	4.1971	2.7759	5.2135	2.1501	6.6026	1.0960	7.7225	2.1491	9.0801	2.7647	4.7237	4.3876	3.0941	2.5517	5.0964	5.3884	2.5026	3.0537	6.9515	6.7276	1.7500		7.6417	7.8393	2.5003	3.0515	9.8858	9.3767	9.2108	3.7683	3.1246	2.5846
H23	4.1938	5.2074	2.7713	6.5960	2.1476	7.7179	1.0949	9.0796	2.1512	10.2395	4.7223	4.3863	5.3822	5.0900	2.5453	3.0884	6.7189	6.9429	3.0515	2.5003	7.8393	7.6417		1.7487	9.1669	9.3322	2.4947	3.0675	2.5157	11.1843	10.3758	10.2262
H24	4.1938	5.2074	2.7713	6.5960	2.1476	7.7179	1.0949	9.0796	2.1512	10.2395	4.3863	4.7223	5.0900	5.3822	3.0884	2.5453	6.9429	6.7189	2.5003	3.0515	7.6417	7.8393	1.7487		9.3322	9.1669	2.4947	2.5157	3.0675	11.1843	10.2262	10.3758
H25	5.2074	4.1938	6.5960	2.7713	7.7179	2.1476	9.0796	1.0949	10.2395	2.1512	5.3822	5.0900	4.7223	4.3863	6.7189	6.9429	2.5453	3.0884	7.8393	7.6417	3.0515	2.5003	9.1669	9.3322		1.7487	11.1843	10.3758	10.2262	2.4947	3.0675	2.5157
H26	5.2074	4.1938	6.5960	2.7713	7.7179	2.1476	9.0796	1.0949	10.2395	2.1512	5.0900	5.3822	4.3863	4.7223	6.9429	6.7189	3.0884	2.5453	7.6417	7.8393	2.5003	3.0515	9.3322	9.1669	1.7487		11.1843	10.2262	10.3758	2.4947	2.5157	3.0675
H27	6.0175	7.2606	4.7161	8.5538	3.4920	9.8085	2.1744	11.0965	1.0915	12.3493	6.1840	6.1840	7.3612	7.3612	4.8710	4.8710	8.6705	8.6705	3.7683	3.7683	9.8858	9.8858	2.4947	2.4947	11.1843	11.1843		1.7631	1.7631	13.2490	12.4539	12.4539
H28	5.2504	6.6358	4.2285	7.7590	2.8084	9.1207	2.1694	10.2873	1.0925	11.6265	5.1363	5.4281	6.7557	6.9801	4.7519	4.4156	7.8791	7.6810	2.5846	3.1246	9.2108	9.3767	3.0675	2.5157	10.3758	10.2262	1.7631		1.7618	12.4539	11.7379	11.8694
H29	5.2504	6.6358	4.2285	7.7590	2.8084	9.1207	2.1694	10.2873	1.0925	11.6265	5.4281	5.1363	6.9801	6.7557	4.4156	4.7519	7.6810	7.8791	3.1246	2.5846	9.3767	9.2108	2.5157	3.0675	10.2262	10.3758	1.7631	1.7618		12.4539	11.8694	11.7379
H30	7.2606	6.0175	8.5538	4.7161	9.8085	3.4920	11.0965	2.1744	12.3493	1.0915	7.3612	7.3612	6.1840	6.1840	8.6705	8.6705	4.8710	4.8710	9.8858	9.8858	3.7683	3.7683	11.1843	11.1843	2.4947	2.4947	13.2490	12.4539	12.4539		1.7631	1.7631
H31	6.6358	5.2504	7.7590	4.2285	9.1207	2.8084	10.2873	2.1694	11.6265	1.0925	6.7557	6.9801	5.1363	5.4281	7.8791	7.6810	4.7519	4.4156	9.2108	9.3767	2.5846	3.1246	10.3758	10.2262	3.0675	2.5157	12.4539	11.7379	11.8694	1.7631		1.7618
H32	6.6358	5.2504	7.7590	4.2285	9.1207	2.8084	10.2873	2.1694	11.6265	1.0925	6.9801	6.7557	5.4281	5.1363	7.6810	7.8791	4.4156	4.7519	9.3767	9.2108	3.1246	2.5846	10.2262	10.3758	2.5157	3.0675	12.4539	11.8694	11.7379	1.7631	1.7618

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.445		C1	C2	H13	109.279
C1	C2	H14	109.279		C1	C3	C5	113.649
C1	C3	H15	109.237		C1	C3	H16	109.237
C2	C1	C3	113.445		C2	C1	H11	109.279
C2	C1	H12	109.279		C2	C4	C6	113.649
C2	C4	H17	109.237		C2	C4	H18	109.237
C3	C1	H11	109.291		C3	C1	H12	109.291
C3	C5	C7	113.562		C3	C5	H19	109.311
C3	C5	H20	109.311		C4	C2	H13	109.291
C4	C2	H14	109.291		C4	C6	C8	113.562
C4	C6	H21	109.311		C4	C6	H22	109.311
C5	C3	H15	109.239		C5	C3	H16	109.239
C5	C7	C9	113.183		C5	C7	H23	109.162
C5	C7	H24	109.162		C6	C4	H17	109.239
C6	C4	H18	109.239		C6	C8	C10	113.183
C6	C8	H25	109.162		C6	C8	H26	109.162
C7	C5	H19	109.213		C7	C5	H20	109.213
C7	C9	H27	111.596		C7	C9	H28	111.128
C7	C9	H29	111.128		C8	C6	H21	109.213
C8	C6	H22	109.213		C8	C10	H30	111.596
C8	C10	H31	111.128		C8	C10	H32	111.128
C9	C7	H23	109.544		C9	C7	H24	109.544
C10	C8	H25	109.544		C10	C8	H26	109.544
H11	C1	H12	105.987		H13	C2	H14	105.987
H15	C3	H16	105.954		H17	C4	H18	105.954
H19	C5	H20	105.950		H21	C6	H22	105.950
H23	C7	H24	105.993		H25	C8	H26	105.993
H27	C9	H28	107.662		H27	C9	H29	107.662
H28	C9	H29	107.472		H30	C10	H31	107.662
H30	C10	H32	107.662		H31	C10	H32	107.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.210
2	C	-0.210
3	C	-0.202
4	C	-0.202
5	C	-0.221
6	C	-0.221
7	C	-0.181
8	C	-0.181
9	C	-0.349
10	C	-0.349
11	H	0.104
12	H	0.104
13	H	0.104
14	H	0.104
15	H	0.102
16	H	0.102
17	H	0.102
18	H	0.102
19	H	0.101
20	H	0.101
21	H	0.101
22	H	0.101
23	H	0.104
24	H	0.104
25	H	0.104
26	H	0.104
27	H	0.124
28	H	0.109
29	H	0.109
30	H	0.124
31	H	0.109
32	H	0.109

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 -69.021 0.086 0.000 y 0.086 -70.646 0.000 z 0.000 0.000 -66.978

Traceless   x y z x -0.209 0.086 0.000 y 0.086 -2.646 0.000 z 0.000 0.000 2.855

Polar 3z2-r2 5.711 x2-y2 1.625 xy 0.086 xz 0.000 yz 0.000

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

	x	y	z
x	17.851	-2.957	0.000
y	-2.957	20.976	0.000
z	0.000	0.000	15.254

<r²> (average value of r²) Ų

<r2>	1251.430
(<r2>)1/2	35.376